diff --git a/.gitattributes b/.gitattributes index 134f2bd0bb43e91a06a9e94a01adb986702d85b5..0fba370e10a89bcbb77d41042cfb5dd2436a1d8a 100644 --- a/.gitattributes +++ b/.gitattributes @@ -499,3 +499,5 @@ material/dataset/Datasets/Electron[[:space:]]Microscopy[[:space:]]Image[[:space: material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/h5py.libs/libaec-7e9d22b8.so.0.1.3 filter=lfs diff=lfs merge=lfs -text material/dataset/Datasets/Electron[[:space:]]Microscopy[[:space:]]Image[[:space:]]Masks/TiO2_Masks_Manual_4connected_4Classes/1908318_cm.tif filter=lfs diff=lfs merge=lfs -text material/dataset/Datasets/Electron[[:space:]]Microscopy[[:space:]]Image[[:space:]]Masks/TiO2_Masks_Manual_4connected_4Classes/1908270_cm.tif filter=lfs diff=lfs merge=lfs -text +material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/h5py.libs/libhdf5_hl-a45b8ce6.so.310.0.6 filter=lfs diff=lfs merge=lfs -text +material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/wrapt/_wrappers.cpython-310-x86_64-linux-gnu.so filter=lfs diff=lfs merge=lfs -text diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/attr/_funcs.py b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/attr/_funcs.py new file mode 100644 index 0000000000000000000000000000000000000000..c39fb8aa5a9426c18157253aad4b0168084eeb1a --- /dev/null +++ b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/attr/_funcs.py @@ -0,0 +1,468 @@ +# SPDX-License-Identifier: MIT + + +import copy + +from ._compat import PY_3_9_PLUS, get_generic_base +from ._make import _OBJ_SETATTR, NOTHING, fields +from .exceptions import AttrsAttributeNotFoundError + + +def asdict( + inst, + recurse=True, + filter=None, + dict_factory=dict, + retain_collection_types=False, + value_serializer=None, +): + """ + Return the *attrs* attribute values of *inst* as a dict. + + Optionally recurse into other *attrs*-decorated classes. + + Args: + inst: Instance of an *attrs*-decorated class. + + recurse (bool): Recurse into classes that are also *attrs*-decorated. + + filter (~typing.Callable): + A callable whose return code determines whether an attribute or + element is included (`True`) or dropped (`False`). Is called with + the `attrs.Attribute` as the first argument and the value as the + second argument. + + dict_factory (~typing.Callable): + A callable to produce dictionaries from. For example, to produce + ordered dictionaries instead of normal Python dictionaries, pass in + ``collections.OrderedDict``. + + retain_collection_types (bool): + Do not convert to `list` when encountering an attribute whose type + is `tuple` or `set`. Only meaningful if *recurse* is `True`. + + value_serializer (typing.Callable | None): + A hook that is called for every attribute or dict key/value. It + receives the current instance, field and value and must return the + (updated) value. The hook is run *after* the optional *filter* has + been applied. + + Returns: + Return type of *dict_factory*. + + Raises: + attrs.exceptions.NotAnAttrsClassError: + If *cls* is not an *attrs* class. + + .. versionadded:: 16.0.0 *dict_factory* + .. versionadded:: 16.1.0 *retain_collection_types* + .. versionadded:: 20.3.0 *value_serializer* + .. versionadded:: 21.3.0 + If a dict has a collection for a key, it is serialized as a tuple. + """ + attrs = fields(inst.__class__) + rv = dict_factory() + for a in attrs: + v = getattr(inst, a.name) + if filter is not None and not filter(a, v): + continue + + if value_serializer is not None: + v = value_serializer(inst, a, v) + + if recurse is True: + if has(v.__class__): + rv[a.name] = asdict( + v, + recurse=True, + filter=filter, + dict_factory=dict_factory, + retain_collection_types=retain_collection_types, + value_serializer=value_serializer, + ) + elif isinstance(v, (tuple, list, set, frozenset)): + cf = v.__class__ if retain_collection_types is True else list + items = [ + _asdict_anything( + i, + is_key=False, + filter=filter, + dict_factory=dict_factory, + retain_collection_types=retain_collection_types, + value_serializer=value_serializer, + ) + for i in v + ] + try: + rv[a.name] = cf(items) + except TypeError: + if not issubclass(cf, tuple): + raise + # Workaround for TypeError: cf.__new__() missing 1 required + # positional argument (which appears, for a namedturle) + rv[a.name] = cf(*items) + elif isinstance(v, dict): + df = dict_factory + rv[a.name] = df( + ( + _asdict_anything( + kk, + is_key=True, + filter=filter, + dict_factory=df, + retain_collection_types=retain_collection_types, + value_serializer=value_serializer, + ), + _asdict_anything( + vv, + is_key=False, + filter=filter, + dict_factory=df, + retain_collection_types=retain_collection_types, + value_serializer=value_serializer, + ), + ) + for kk, vv in v.items() + ) + else: + rv[a.name] = v + else: + rv[a.name] = v + return rv + + +def _asdict_anything( + val, + is_key, + filter, + dict_factory, + retain_collection_types, + value_serializer, +): + """ + ``asdict`` only works on attrs instances, this works on anything. + """ + if getattr(val.__class__, "__attrs_attrs__", None) is not None: + # Attrs class. + rv = asdict( + val, + recurse=True, + filter=filter, + dict_factory=dict_factory, + retain_collection_types=retain_collection_types, + value_serializer=value_serializer, + ) + elif isinstance(val, (tuple, list, set, frozenset)): + if retain_collection_types is True: + cf = val.__class__ + elif is_key: + cf = tuple + else: + cf = list + + rv = cf( + [ + _asdict_anything( + i, + is_key=False, + filter=filter, + dict_factory=dict_factory, + retain_collection_types=retain_collection_types, + value_serializer=value_serializer, + ) + for i in val + ] + ) + elif isinstance(val, dict): + df = dict_factory + rv = df( + ( + _asdict_anything( + kk, + is_key=True, + filter=filter, + dict_factory=df, + retain_collection_types=retain_collection_types, + value_serializer=value_serializer, + ), + _asdict_anything( + vv, + is_key=False, + filter=filter, + dict_factory=df, + retain_collection_types=retain_collection_types, + value_serializer=value_serializer, + ), + ) + for kk, vv in val.items() + ) + else: + rv = val + if value_serializer is not None: + rv = value_serializer(None, None, rv) + + return rv + + +def astuple( + inst, + recurse=True, + filter=None, + tuple_factory=tuple, + retain_collection_types=False, +): + """ + Return the *attrs* attribute values of *inst* as a tuple. + + Optionally recurse into other *attrs*-decorated classes. + + Args: + inst: Instance of an *attrs*-decorated class. + + recurse (bool): + Recurse into classes that are also *attrs*-decorated. + + filter (~typing.Callable): + A callable whose return code determines whether an attribute or + element is included (`True`) or dropped (`False`). Is called with + the `attrs.Attribute` as the first argument and the value as the + second argument. + + tuple_factory (~typing.Callable): + A callable to produce tuples from. For example, to produce lists + instead of tuples. + + retain_collection_types (bool): + Do not convert to `list` or `dict` when encountering an attribute + which type is `tuple`, `dict` or `set`. Only meaningful if + *recurse* is `True`. + + Returns: + Return type of *tuple_factory* + + Raises: + attrs.exceptions.NotAnAttrsClassError: + If *cls* is not an *attrs* class. + + .. versionadded:: 16.2.0 + """ + attrs = fields(inst.__class__) + rv = [] + retain = retain_collection_types # Very long. :/ + for a in attrs: + v = getattr(inst, a.name) + if filter is not None and not filter(a, v): + continue + if recurse is True: + if has(v.__class__): + rv.append( + astuple( + v, + recurse=True, + filter=filter, + tuple_factory=tuple_factory, + retain_collection_types=retain, + ) + ) + elif isinstance(v, (tuple, list, set, frozenset)): + cf = v.__class__ if retain is True else list + items = [ + ( + astuple( + j, + recurse=True, + filter=filter, + tuple_factory=tuple_factory, + retain_collection_types=retain, + ) + if has(j.__class__) + else j + ) + for j in v + ] + try: + rv.append(cf(items)) + except TypeError: + if not issubclass(cf, tuple): + raise + # Workaround for TypeError: cf.__new__() missing 1 required + # positional argument (which appears, for a namedturle) + rv.append(cf(*items)) + elif isinstance(v, dict): + df = v.__class__ if retain is True else dict + rv.append( + df( + ( + ( + astuple( + kk, + tuple_factory=tuple_factory, + retain_collection_types=retain, + ) + if has(kk.__class__) + else kk + ), + ( + astuple( + vv, + tuple_factory=tuple_factory, + retain_collection_types=retain, + ) + if has(vv.__class__) + else vv + ), + ) + for kk, vv in v.items() + ) + ) + else: + rv.append(v) + else: + rv.append(v) + + return rv if tuple_factory is list else tuple_factory(rv) + + +def has(cls): + """ + Check whether *cls* is a class with *attrs* attributes. + + Args: + cls (type): Class to introspect. + + Raises: + TypeError: If *cls* is not a class. + + Returns: + bool: + """ + attrs = getattr(cls, "__attrs_attrs__", None) + if attrs is not None: + return True + + # No attrs, maybe it's a specialized generic (A[str])? + generic_base = get_generic_base(cls) + if generic_base is not None: + generic_attrs = getattr(generic_base, "__attrs_attrs__", None) + if generic_attrs is not None: + # Stick it on here for speed next time. + cls.__attrs_attrs__ = generic_attrs + return generic_attrs is not None + return False + + +def assoc(inst, **changes): + """ + Copy *inst* and apply *changes*. + + This is different from `evolve` that applies the changes to the arguments + that create the new instance. + + `evolve`'s behavior is preferable, but there are `edge cases`_ where it + doesn't work. Therefore `assoc` is deprecated, but will not be removed. + + .. _`edge cases`: https://github.com/python-attrs/attrs/issues/251 + + Args: + inst: Instance of a class with *attrs* attributes. + + changes: Keyword changes in the new copy. + + Returns: + A copy of inst with *changes* incorporated. + + Raises: + attrs.exceptions.AttrsAttributeNotFoundError: + If *attr_name* couldn't be found on *cls*. + + attrs.exceptions.NotAnAttrsClassError: + If *cls* is not an *attrs* class. + + .. deprecated:: 17.1.0 + Use `attrs.evolve` instead if you can. This function will not be + removed du to the slightly different approach compared to + `attrs.evolve`, though. + """ + new = copy.copy(inst) + attrs = fields(inst.__class__) + for k, v in changes.items(): + a = getattr(attrs, k, NOTHING) + if a is NOTHING: + msg = f"{k} is not an attrs attribute on {new.__class__}." + raise AttrsAttributeNotFoundError(msg) + _OBJ_SETATTR(new, k, v) + return new + + +def resolve_types( + cls, globalns=None, localns=None, attribs=None, include_extras=True +): + """ + Resolve any strings and forward annotations in type annotations. + + This is only required if you need concrete types in :class:`Attribute`'s + *type* field. In other words, you don't need to resolve your types if you + only use them for static type checking. + + With no arguments, names will be looked up in the module in which the class + was created. If this is not what you want, for example, if the name only + exists inside a method, you may pass *globalns* or *localns* to specify + other dictionaries in which to look up these names. See the docs of + `typing.get_type_hints` for more details. + + Args: + cls (type): Class to resolve. + + globalns (dict | None): Dictionary containing global variables. + + localns (dict | None): Dictionary containing local variables. + + attribs (list | None): + List of attribs for the given class. This is necessary when calling + from inside a ``field_transformer`` since *cls* is not an *attrs* + class yet. + + include_extras (bool): + Resolve more accurately, if possible. Pass ``include_extras`` to + ``typing.get_hints``, if supported by the typing module. On + supported Python versions (3.9+), this resolves the types more + accurately. + + Raises: + TypeError: If *cls* is not a class. + + attrs.exceptions.NotAnAttrsClassError: + If *cls* is not an *attrs* class and you didn't pass any attribs. + + NameError: If types cannot be resolved because of missing variables. + + Returns: + *cls* so you can use this function also as a class decorator. Please + note that you have to apply it **after** `attrs.define`. That means the + decorator has to come in the line **before** `attrs.define`. + + .. versionadded:: 20.1.0 + .. versionadded:: 21.1.0 *attribs* + .. versionadded:: 23.1.0 *include_extras* + """ + # Since calling get_type_hints is expensive we cache whether we've + # done it already. + if getattr(cls, "__attrs_types_resolved__", None) != cls: + import typing + + kwargs = {"globalns": globalns, "localns": localns} + + if PY_3_9_PLUS: + kwargs["include_extras"] = include_extras + + hints = typing.get_type_hints(cls, **kwargs) + for field in fields(cls) if attribs is None else attribs: + if field.name in hints: + # Since fields have been frozen we must work around it. + _OBJ_SETATTR(field, "type", hints[field.name]) + # We store the class we resolved so that subclasses know they haven't + # been resolved. + cls.__attrs_types_resolved__ = cls + + # Return the class so you can use it as a decorator too. + return cls diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/attr/_version_info.pyi b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/attr/_version_info.pyi new file mode 100644 index 0000000000000000000000000000000000000000..45ced086337783c4b73b26cd17d2c1c260e24029 --- /dev/null +++ b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/attr/_version_info.pyi @@ -0,0 +1,9 @@ +class VersionInfo: + @property + def year(self) -> int: ... + @property + def minor(self) -> int: ... + @property + def micro(self) -> int: ... + @property + def releaselevel(self) -> str: ... diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/attr/converters.py b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/attr/converters.py new file mode 100644 index 0000000000000000000000000000000000000000..0a79deef04282fb33a42f6aca59563d49e70d4cb --- /dev/null +++ b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/attr/converters.py @@ -0,0 +1,162 @@ +# SPDX-License-Identifier: MIT + +""" +Commonly useful converters. +""" + +import typing + +from ._compat import _AnnotationExtractor +from ._make import NOTHING, Converter, Factory, pipe + + +__all__ = [ + "default_if_none", + "optional", + "pipe", + "to_bool", +] + + +def optional(converter): + """ + A converter that allows an attribute to be optional. An optional attribute + is one which can be set to `None`. + + Type annotations will be inferred from the wrapped converter's, if it has + any. + + Args: + converter (typing.Callable): + the converter that is used for non-`None` values. + + .. versionadded:: 17.1.0 + """ + + if isinstance(converter, Converter): + + def optional_converter(val, inst, field): + if val is None: + return None + return converter(val, inst, field) + + else: + + def optional_converter(val): + if val is None: + return None + return converter(val) + + xtr = _AnnotationExtractor(converter) + + t = xtr.get_first_param_type() + if t: + optional_converter.__annotations__["val"] = typing.Optional[t] + + rt = xtr.get_return_type() + if rt: + optional_converter.__annotations__["return"] = typing.Optional[rt] + + if isinstance(converter, Converter): + return Converter(optional_converter, takes_self=True, takes_field=True) + + return optional_converter + + +def default_if_none(default=NOTHING, factory=None): + """ + A converter that allows to replace `None` values by *default* or the result + of *factory*. + + Args: + default: + Value to be used if `None` is passed. Passing an instance of + `attrs.Factory` is supported, however the ``takes_self`` option is + *not*. + + factory (typing.Callable): + A callable that takes no parameters whose result is used if `None` + is passed. + + Raises: + TypeError: If **neither** *default* or *factory* is passed. + + TypeError: If **both** *default* and *factory* are passed. + + ValueError: + If an instance of `attrs.Factory` is passed with + ``takes_self=True``. + + .. versionadded:: 18.2.0 + """ + if default is NOTHING and factory is None: + msg = "Must pass either `default` or `factory`." + raise TypeError(msg) + + if default is not NOTHING and factory is not None: + msg = "Must pass either `default` or `factory` but not both." + raise TypeError(msg) + + if factory is not None: + default = Factory(factory) + + if isinstance(default, Factory): + if default.takes_self: + msg = "`takes_self` is not supported by default_if_none." + raise ValueError(msg) + + def default_if_none_converter(val): + if val is not None: + return val + + return default.factory() + + else: + + def default_if_none_converter(val): + if val is not None: + return val + + return default + + return default_if_none_converter + + +def to_bool(val): + """ + Convert "boolean" strings (for example, from environment variables) to real + booleans. + + Values mapping to `True`: + + - ``True`` + - ``"true"`` / ``"t"`` + - ``"yes"`` / ``"y"`` + - ``"on"`` + - ``"1"`` + - ``1`` + + Values mapping to `False`: + + - ``False`` + - ``"false"`` / ``"f"`` + - ``"no"`` / ``"n"`` + - ``"off"`` + - ``"0"`` + - ``0`` + + Raises: + ValueError: For any other value. + + .. versionadded:: 21.3.0 + """ + if isinstance(val, str): + val = val.lower() + + if val in (True, "true", "t", "yes", "y", "on", "1", 1): + return True + if val in (False, "false", "f", "no", "n", "off", "0", 0): + return False + + msg = f"Cannot convert value to bool: {val!r}" + raise ValueError(msg) diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/attr/exceptions.pyi b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/attr/exceptions.pyi new file mode 100644 index 0000000000000000000000000000000000000000..f2680118b404db8f5227d04d27e8439331341c4d --- /dev/null +++ b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/attr/exceptions.pyi @@ -0,0 +1,17 @@ +from typing import Any + +class FrozenError(AttributeError): + msg: str = ... + +class FrozenInstanceError(FrozenError): ... +class FrozenAttributeError(FrozenError): ... +class AttrsAttributeNotFoundError(ValueError): ... +class NotAnAttrsClassError(ValueError): ... +class DefaultAlreadySetError(RuntimeError): ... +class UnannotatedAttributeError(RuntimeError): ... +class PythonTooOldError(RuntimeError): ... + +class NotCallableError(TypeError): + msg: str = ... + value: Any = ... + def __init__(self, msg: str, value: Any) -> None: ... diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/attr/validators.py b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/attr/validators.py new file mode 100644 index 0000000000000000000000000000000000000000..e7b75525022a9d98f8153f17a0fed103b24c743b --- /dev/null +++ b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/attr/validators.py @@ -0,0 +1,710 @@ +# SPDX-License-Identifier: MIT + +""" +Commonly useful validators. +""" + +import operator +import re + +from contextlib import contextmanager +from re import Pattern + +from ._config import get_run_validators, set_run_validators +from ._make import _AndValidator, and_, attrib, attrs +from .converters import default_if_none +from .exceptions import NotCallableError + + +__all__ = [ + "and_", + "deep_iterable", + "deep_mapping", + "disabled", + "ge", + "get_disabled", + "gt", + "in_", + "instance_of", + "is_callable", + "le", + "lt", + "matches_re", + "max_len", + "min_len", + "not_", + "optional", + "or_", + "set_disabled", +] + + +def set_disabled(disabled): + """ + Globally disable or enable running validators. + + By default, they are run. + + Args: + disabled (bool): If `True`, disable running all validators. + + .. warning:: + + This function is not thread-safe! + + .. versionadded:: 21.3.0 + """ + set_run_validators(not disabled) + + +def get_disabled(): + """ + Return a bool indicating whether validators are currently disabled or not. + + Returns: + bool:`True` if validators are currently disabled. + + .. versionadded:: 21.3.0 + """ + return not get_run_validators() + + +@contextmanager +def disabled(): + """ + Context manager that disables running validators within its context. + + .. warning:: + + This context manager is not thread-safe! + + .. versionadded:: 21.3.0 + """ + set_run_validators(False) + try: + yield + finally: + set_run_validators(True) + + +@attrs(repr=False, slots=True, unsafe_hash=True) +class _InstanceOfValidator: + type = attrib() + + def __call__(self, inst, attr, value): + """ + We use a callable class to be able to change the ``__repr__``. + """ + if not isinstance(value, self.type): + msg = f"'{attr.name}' must be {self.type!r} (got {value!r} that is a {value.__class__!r})." + raise TypeError( + msg, + attr, + self.type, + value, + ) + + def __repr__(self): + return f"" + + +def instance_of(type): + """ + A validator that raises a `TypeError` if the initializer is called with a + wrong type for this particular attribute (checks are performed using + `isinstance` therefore it's also valid to pass a tuple of types). + + Args: + type (type | tuple[type]): The type to check for. + + Raises: + TypeError: + With a human readable error message, the attribute (of type + `attrs.Attribute`), the expected type, and the value it got. + """ + return _InstanceOfValidator(type) + + +@attrs(repr=False, frozen=True, slots=True) +class _MatchesReValidator: + pattern = attrib() + match_func = attrib() + + def __call__(self, inst, attr, value): + """ + We use a callable class to be able to change the ``__repr__``. + """ + if not self.match_func(value): + msg = f"'{attr.name}' must match regex {self.pattern.pattern!r} ({value!r} doesn't)" + raise ValueError( + msg, + attr, + self.pattern, + value, + ) + + def __repr__(self): + return f"" + + +def matches_re(regex, flags=0, func=None): + r""" + A validator that raises `ValueError` if the initializer is called with a + string that doesn't match *regex*. + + Args: + regex (str, re.Pattern): + A regex string or precompiled pattern to match against + + flags (int): + Flags that will be passed to the underlying re function (default 0) + + func (typing.Callable): + Which underlying `re` function to call. Valid options are + `re.fullmatch`, `re.search`, and `re.match`; the default `None` + means `re.fullmatch`. For performance reasons, the pattern is + always precompiled using `re.compile`. + + .. versionadded:: 19.2.0 + .. versionchanged:: 21.3.0 *regex* can be a pre-compiled pattern. + """ + valid_funcs = (re.fullmatch, None, re.search, re.match) + if func not in valid_funcs: + msg = "'func' must be one of {}.".format( + ", ".join( + sorted((e and e.__name__) or "None" for e in set(valid_funcs)) + ) + ) + raise ValueError(msg) + + if isinstance(regex, Pattern): + if flags: + msg = "'flags' can only be used with a string pattern; pass flags to re.compile() instead" + raise TypeError(msg) + pattern = regex + else: + pattern = re.compile(regex, flags) + + if func is re.match: + match_func = pattern.match + elif func is re.search: + match_func = pattern.search + else: + match_func = pattern.fullmatch + + return _MatchesReValidator(pattern, match_func) + + +@attrs(repr=False, slots=True, unsafe_hash=True) +class _OptionalValidator: + validator = attrib() + + def __call__(self, inst, attr, value): + if value is None: + return + + self.validator(inst, attr, value) + + def __repr__(self): + return f"" + + +def optional(validator): + """ + A validator that makes an attribute optional. An optional attribute is one + which can be set to `None` in addition to satisfying the requirements of + the sub-validator. + + Args: + validator + (typing.Callable | tuple[typing.Callable] | list[typing.Callable]): + A validator (or validators) that is used for non-`None` values. + + .. versionadded:: 15.1.0 + .. versionchanged:: 17.1.0 *validator* can be a list of validators. + .. versionchanged:: 23.1.0 *validator* can also be a tuple of validators. + """ + if isinstance(validator, (list, tuple)): + return _OptionalValidator(_AndValidator(validator)) + + return _OptionalValidator(validator) + + +@attrs(repr=False, slots=True, unsafe_hash=True) +class _InValidator: + options = attrib() + _original_options = attrib(hash=False) + + def __call__(self, inst, attr, value): + try: + in_options = value in self.options + except TypeError: # e.g. `1 in "abc"` + in_options = False + + if not in_options: + msg = f"'{attr.name}' must be in {self._original_options!r} (got {value!r})" + raise ValueError( + msg, + attr, + self._original_options, + value, + ) + + def __repr__(self): + return f"" + + +def in_(options): + """ + A validator that raises a `ValueError` if the initializer is called with a + value that does not belong in the *options* provided. + + The check is performed using ``value in options``, so *options* has to + support that operation. + + To keep the validator hashable, dicts, lists, and sets are transparently + transformed into a `tuple`. + + Args: + options: Allowed options. + + Raises: + ValueError: + With a human readable error message, the attribute (of type + `attrs.Attribute`), the expected options, and the value it got. + + .. versionadded:: 17.1.0 + .. versionchanged:: 22.1.0 + The ValueError was incomplete until now and only contained the human + readable error message. Now it contains all the information that has + been promised since 17.1.0. + .. versionchanged:: 24.1.0 + *options* that are a list, dict, or a set are now transformed into a + tuple to keep the validator hashable. + """ + repr_options = options + if isinstance(options, (list, dict, set)): + options = tuple(options) + + return _InValidator(options, repr_options) + + +@attrs(repr=False, slots=False, unsafe_hash=True) +class _IsCallableValidator: + def __call__(self, inst, attr, value): + """ + We use a callable class to be able to change the ``__repr__``. + """ + if not callable(value): + message = ( + "'{name}' must be callable " + "(got {value!r} that is a {actual!r})." + ) + raise NotCallableError( + msg=message.format( + name=attr.name, value=value, actual=value.__class__ + ), + value=value, + ) + + def __repr__(self): + return "" + + +def is_callable(): + """ + A validator that raises a `attrs.exceptions.NotCallableError` if the + initializer is called with a value for this particular attribute that is + not callable. + + .. versionadded:: 19.1.0 + + Raises: + attrs.exceptions.NotCallableError: + With a human readable error message containing the attribute + (`attrs.Attribute`) name, and the value it got. + """ + return _IsCallableValidator() + + +@attrs(repr=False, slots=True, unsafe_hash=True) +class _DeepIterable: + member_validator = attrib(validator=is_callable()) + iterable_validator = attrib( + default=None, validator=optional(is_callable()) + ) + + def __call__(self, inst, attr, value): + """ + We use a callable class to be able to change the ``__repr__``. + """ + if self.iterable_validator is not None: + self.iterable_validator(inst, attr, value) + + for member in value: + self.member_validator(inst, attr, member) + + def __repr__(self): + iterable_identifier = ( + "" + if self.iterable_validator is None + else f" {self.iterable_validator!r}" + ) + return ( + f"" + ) + + +def deep_iterable(member_validator, iterable_validator=None): + """ + A validator that performs deep validation of an iterable. + + Args: + member_validator: Validator to apply to iterable members. + + iterable_validator: + Validator to apply to iterable itself (optional). + + Raises + TypeError: if any sub-validators fail + + .. versionadded:: 19.1.0 + """ + if isinstance(member_validator, (list, tuple)): + member_validator = and_(*member_validator) + return _DeepIterable(member_validator, iterable_validator) + + +@attrs(repr=False, slots=True, unsafe_hash=True) +class _DeepMapping: + key_validator = attrib(validator=is_callable()) + value_validator = attrib(validator=is_callable()) + mapping_validator = attrib(default=None, validator=optional(is_callable())) + + def __call__(self, inst, attr, value): + """ + We use a callable class to be able to change the ``__repr__``. + """ + if self.mapping_validator is not None: + self.mapping_validator(inst, attr, value) + + for key in value: + self.key_validator(inst, attr, key) + self.value_validator(inst, attr, value[key]) + + def __repr__(self): + return f"" + + +def deep_mapping(key_validator, value_validator, mapping_validator=None): + """ + A validator that performs deep validation of a dictionary. + + Args: + key_validator: Validator to apply to dictionary keys. + + value_validator: Validator to apply to dictionary values. + + mapping_validator: + Validator to apply to top-level mapping attribute (optional). + + .. versionadded:: 19.1.0 + + Raises: + TypeError: if any sub-validators fail + """ + return _DeepMapping(key_validator, value_validator, mapping_validator) + + +@attrs(repr=False, frozen=True, slots=True) +class _NumberValidator: + bound = attrib() + compare_op = attrib() + compare_func = attrib() + + def __call__(self, inst, attr, value): + """ + We use a callable class to be able to change the ``__repr__``. + """ + if not self.compare_func(value, self.bound): + msg = f"'{attr.name}' must be {self.compare_op} {self.bound}: {value}" + raise ValueError(msg) + + def __repr__(self): + return f"" + + +def lt(val): + """ + A validator that raises `ValueError` if the initializer is called with a + number larger or equal to *val*. + + The validator uses `operator.lt` to compare the values. + + Args: + val: Exclusive upper bound for values. + + .. versionadded:: 21.3.0 + """ + return _NumberValidator(val, "<", operator.lt) + + +def le(val): + """ + A validator that raises `ValueError` if the initializer is called with a + number greater than *val*. + + The validator uses `operator.le` to compare the values. + + Args: + val: Inclusive upper bound for values. + + .. versionadded:: 21.3.0 + """ + return _NumberValidator(val, "<=", operator.le) + + +def ge(val): + """ + A validator that raises `ValueError` if the initializer is called with a + number smaller than *val*. + + The validator uses `operator.ge` to compare the values. + + Args: + val: Inclusive lower bound for values + + .. versionadded:: 21.3.0 + """ + return _NumberValidator(val, ">=", operator.ge) + + +def gt(val): + """ + A validator that raises `ValueError` if the initializer is called with a + number smaller or equal to *val*. + + The validator uses `operator.ge` to compare the values. + + Args: + val: Exclusive lower bound for values + + .. versionadded:: 21.3.0 + """ + return _NumberValidator(val, ">", operator.gt) + + +@attrs(repr=False, frozen=True, slots=True) +class _MaxLengthValidator: + max_length = attrib() + + def __call__(self, inst, attr, value): + """ + We use a callable class to be able to change the ``__repr__``. + """ + if len(value) > self.max_length: + msg = f"Length of '{attr.name}' must be <= {self.max_length}: {len(value)}" + raise ValueError(msg) + + def __repr__(self): + return f"" + + +def max_len(length): + """ + A validator that raises `ValueError` if the initializer is called + with a string or iterable that is longer than *length*. + + Args: + length (int): Maximum length of the string or iterable + + .. versionadded:: 21.3.0 + """ + return _MaxLengthValidator(length) + + +@attrs(repr=False, frozen=True, slots=True) +class _MinLengthValidator: + min_length = attrib() + + def __call__(self, inst, attr, value): + """ + We use a callable class to be able to change the ``__repr__``. + """ + if len(value) < self.min_length: + msg = f"Length of '{attr.name}' must be >= {self.min_length}: {len(value)}" + raise ValueError(msg) + + def __repr__(self): + return f"" + + +def min_len(length): + """ + A validator that raises `ValueError` if the initializer is called + with a string or iterable that is shorter than *length*. + + Args: + length (int): Minimum length of the string or iterable + + .. versionadded:: 22.1.0 + """ + return _MinLengthValidator(length) + + +@attrs(repr=False, slots=True, unsafe_hash=True) +class _SubclassOfValidator: + type = attrib() + + def __call__(self, inst, attr, value): + """ + We use a callable class to be able to change the ``__repr__``. + """ + if not issubclass(value, self.type): + msg = f"'{attr.name}' must be a subclass of {self.type!r} (got {value!r})." + raise TypeError( + msg, + attr, + self.type, + value, + ) + + def __repr__(self): + return f"" + + +def _subclass_of(type): + """ + A validator that raises a `TypeError` if the initializer is called with a + wrong type for this particular attribute (checks are performed using + `issubclass` therefore it's also valid to pass a tuple of types). + + Args: + type (type | tuple[type, ...]): The type(s) to check for. + + Raises: + TypeError: + With a human readable error message, the attribute (of type + `attrs.Attribute`), the expected type, and the value it got. + """ + return _SubclassOfValidator(type) + + +@attrs(repr=False, slots=True, unsafe_hash=True) +class _NotValidator: + validator = attrib() + msg = attrib( + converter=default_if_none( + "not_ validator child '{validator!r}' " + "did not raise a captured error" + ) + ) + exc_types = attrib( + validator=deep_iterable( + member_validator=_subclass_of(Exception), + iterable_validator=instance_of(tuple), + ), + ) + + def __call__(self, inst, attr, value): + try: + self.validator(inst, attr, value) + except self.exc_types: + pass # suppress error to invert validity + else: + raise ValueError( + self.msg.format( + validator=self.validator, + exc_types=self.exc_types, + ), + attr, + self.validator, + value, + self.exc_types, + ) + + def __repr__(self): + return f"" + + +def not_(validator, *, msg=None, exc_types=(ValueError, TypeError)): + """ + A validator that wraps and logically 'inverts' the validator passed to it. + It will raise a `ValueError` if the provided validator *doesn't* raise a + `ValueError` or `TypeError` (by default), and will suppress the exception + if the provided validator *does*. + + Intended to be used with existing validators to compose logic without + needing to create inverted variants, for example, ``not_(in_(...))``. + + Args: + validator: A validator to be logically inverted. + + msg (str): + Message to raise if validator fails. Formatted with keys + ``exc_types`` and ``validator``. + + exc_types (tuple[type, ...]): + Exception type(s) to capture. Other types raised by child + validators will not be intercepted and pass through. + + Raises: + ValueError: + With a human readable error message, the attribute (of type + `attrs.Attribute`), the validator that failed to raise an + exception, the value it got, and the expected exception types. + + .. versionadded:: 22.2.0 + """ + try: + exc_types = tuple(exc_types) + except TypeError: + exc_types = (exc_types,) + return _NotValidator(validator, msg, exc_types) + + +@attrs(repr=False, slots=True, unsafe_hash=True) +class _OrValidator: + validators = attrib() + + def __call__(self, inst, attr, value): + for v in self.validators: + try: + v(inst, attr, value) + except Exception: # noqa: BLE001, PERF203, S112 + continue + else: + return + + msg = f"None of {self.validators!r} satisfied for value {value!r}" + raise ValueError(msg) + + def __repr__(self): + return f"" + + +def or_(*validators): + """ + A validator that composes multiple validators into one. + + When called on a value, it runs all wrapped validators until one of them is + satisfied. + + Args: + validators (~collections.abc.Iterable[typing.Callable]): + Arbitrary number of validators. + + Raises: + ValueError: + If no validator is satisfied. Raised with a human-readable error + message listing all the wrapped validators and the value that + failed all of them. + + .. versionadded:: 24.1.0 + """ + vals = [] + for v in validators: + vals.extend(v.validators if isinstance(v, _OrValidator) else [v]) + + return _OrValidator(tuple(vals)) diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/h5py.libs/libhdf5_hl-a45b8ce6.so.310.0.6 b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/h5py.libs/libhdf5_hl-a45b8ce6.so.310.0.6 new file mode 100644 index 0000000000000000000000000000000000000000..68cc1d6ced5cc556e12dba5604c72dd0d32a0f41 --- /dev/null +++ b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/h5py.libs/libhdf5_hl-a45b8ce6.so.310.0.6 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:35495761b8dcfd6af3da64c867ae602c930c04d2a47a3b3969e83e5d6a270e0a +size 177857 diff --git 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file mode 100644 index 0000000000000000000000000000000000000000..6e7df7e13b6a0b0f75fe7b31890aae65b6bc43e0 --- /dev/null +++ b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/jedi/api/refactoring/extract.py @@ -0,0 +1,386 @@ +from textwrap import dedent + +from parso import split_lines + +from jedi import debug +from jedi.api.exceptions import RefactoringError +from jedi.api.refactoring import Refactoring, EXPRESSION_PARTS +from jedi.common import indent_block +from jedi.parser_utils import function_is_classmethod, function_is_staticmethod + + +_DEFINITION_SCOPES = ('suite', 'file_input') +_VARIABLE_EXCTRACTABLE = EXPRESSION_PARTS + \ + ('atom testlist_star_expr testlist test lambdef lambdef_nocond ' + 'keyword name number string fstring').split() + + +def extract_variable(inference_state, path, module_node, name, pos, until_pos): + nodes = _find_nodes(module_node, pos, until_pos) + debug.dbg('Extracting nodes: %s', nodes) + + is_expression, message = _is_expression_with_error(nodes) + if not is_expression: + raise RefactoringError(message) + + generated_code = name + ' = ' + _expression_nodes_to_string(nodes) + file_to_node_changes = {path: _replace(nodes, name, generated_code, pos)} + return Refactoring(inference_state, file_to_node_changes) + + +def _is_expression_with_error(nodes): + """ + Returns a tuple (is_expression, error_string). + """ + if any(node.type == 'name' and node.is_definition() for node in nodes): + return False, 'Cannot extract a name that defines something' + + if nodes[0].type not in _VARIABLE_EXCTRACTABLE: + return False, 'Cannot extract a "%s"' % nodes[0].type + return True, '' + + +def _find_nodes(module_node, pos, until_pos): + """ + Looks up a module and tries to find the appropriate amount of nodes that + are in there. + """ + start_node = module_node.get_leaf_for_position(pos, include_prefixes=True) + + if until_pos is None: + if start_node.type == 'operator': + next_leaf = start_node.get_next_leaf() + if next_leaf is not None and next_leaf.start_pos == pos: + start_node = next_leaf + + if _is_not_extractable_syntax(start_node): + start_node = start_node.parent + + if start_node.parent.type == 'trailer': + start_node = start_node.parent.parent + while start_node.parent.type in EXPRESSION_PARTS: + start_node = start_node.parent + + nodes = [start_node] + else: + # Get the next leaf if we are at the end of a leaf + if start_node.end_pos == pos: + next_leaf = start_node.get_next_leaf() + if next_leaf is not None: + start_node = next_leaf + + # Some syntax is not exactable, just use its parent + if _is_not_extractable_syntax(start_node): + start_node = start_node.parent + + # Find the end + end_leaf = module_node.get_leaf_for_position(until_pos, include_prefixes=True) + if end_leaf.start_pos > until_pos: + end_leaf = end_leaf.get_previous_leaf() + if end_leaf is None: + raise RefactoringError('Cannot extract anything from that') + + parent_node = start_node + while parent_node.end_pos < end_leaf.end_pos: + parent_node = parent_node.parent + + nodes = _remove_unwanted_expression_nodes(parent_node, pos, until_pos) + + # If the user marks just a return statement, we return the expression + # instead of the whole statement, because the user obviously wants to + # extract that part. + if len(nodes) == 1 and start_node.type in ('return_stmt', 'yield_expr'): + return [nodes[0].children[1]] + return nodes + + +def _replace(nodes, expression_replacement, extracted, pos, + insert_before_leaf=None, remaining_prefix=None): + # Now try to replace the nodes found with a variable and move the code + # before the current statement. + definition = _get_parent_definition(nodes[0]) + if insert_before_leaf is None: + insert_before_leaf = definition.get_first_leaf() + first_node_leaf = nodes[0].get_first_leaf() + + lines = split_lines(insert_before_leaf.prefix, keepends=True) + if first_node_leaf is insert_before_leaf: + if remaining_prefix is not None: + # The remaining prefix has already been calculated. + lines[:-1] = remaining_prefix + lines[-1:-1] = [indent_block(extracted, lines[-1]) + '\n'] + extracted_prefix = ''.join(lines) + + replacement_dct = {} + if first_node_leaf is insert_before_leaf: + replacement_dct[nodes[0]] = extracted_prefix + expression_replacement + else: + if remaining_prefix is None: + p = first_node_leaf.prefix + else: + p = remaining_prefix + _get_indentation(nodes[0]) + replacement_dct[nodes[0]] = p + expression_replacement + replacement_dct[insert_before_leaf] = extracted_prefix + insert_before_leaf.value + + for node in nodes[1:]: + replacement_dct[node] = '' + return replacement_dct + + +def _expression_nodes_to_string(nodes): + return ''.join(n.get_code(include_prefix=i != 0) for i, n in enumerate(nodes)) + + +def _suite_nodes_to_string(nodes, pos): + n = nodes[0] + prefix, part_of_code = _split_prefix_at(n.get_first_leaf(), pos[0] - 1) + code = part_of_code + n.get_code(include_prefix=False) \ + + ''.join(n.get_code() for n in nodes[1:]) + return prefix, code + + +def _split_prefix_at(leaf, until_line): + """ + Returns a tuple of the leaf's prefix, split at the until_line + position. + """ + # second means the second returned part + second_line_count = leaf.start_pos[0] - until_line + lines = split_lines(leaf.prefix, keepends=True) + return ''.join(lines[:-second_line_count]), ''.join(lines[-second_line_count:]) + + +def _get_indentation(node): + return split_lines(node.get_first_leaf().prefix)[-1] + + +def _get_parent_definition(node): + """ + Returns the statement where a node is defined. + """ + while node is not None: + if node.parent.type in _DEFINITION_SCOPES: + return node + node = node.parent + raise NotImplementedError('We should never even get here') + + +def _remove_unwanted_expression_nodes(parent_node, pos, until_pos): + """ + This function makes it so for `1 * 2 + 3` you can extract `2 + 3`, even + though it is not part of the expression. + """ + typ = parent_node.type + is_suite_part = typ in ('suite', 'file_input') + if typ in EXPRESSION_PARTS or is_suite_part: + nodes = parent_node.children + for i, n in enumerate(nodes): + if n.end_pos > pos: + start_index = i + if n.type == 'operator': + start_index -= 1 + break + for i, n in reversed(list(enumerate(nodes))): + if n.start_pos < until_pos: + end_index = i + if n.type == 'operator': + end_index += 1 + + # Something like `not foo or bar` should not be cut after not + for n2 in nodes[i:]: + if _is_not_extractable_syntax(n2): + end_index += 1 + else: + break + break + nodes = nodes[start_index:end_index + 1] + if not is_suite_part: + nodes[0:1] = _remove_unwanted_expression_nodes(nodes[0], pos, until_pos) + nodes[-1:] = _remove_unwanted_expression_nodes(nodes[-1], pos, until_pos) + return nodes + return [parent_node] + + +def _is_not_extractable_syntax(node): + return node.type == 'operator' \ + or node.type == 'keyword' and node.value not in ('None', 'True', 'False') + + +def extract_function(inference_state, path, module_context, name, pos, until_pos): + nodes = _find_nodes(module_context.tree_node, pos, until_pos) + assert len(nodes) + + is_expression, _ = _is_expression_with_error(nodes) + context = module_context.create_context(nodes[0]) + is_bound_method = context.is_bound_method() + params, return_variables = list(_find_inputs_and_outputs(module_context, context, nodes)) + + # Find variables + # Is a class method / method + if context.is_module(): + insert_before_leaf = None # Leaf will be determined later + else: + node = _get_code_insertion_node(context.tree_node, is_bound_method) + insert_before_leaf = node.get_first_leaf() + if is_expression: + code_block = 'return ' + _expression_nodes_to_string(nodes) + '\n' + remaining_prefix = None + has_ending_return_stmt = False + else: + has_ending_return_stmt = _is_node_ending_return_stmt(nodes[-1]) + if not has_ending_return_stmt: + # Find the actually used variables (of the defined ones). If none are + # used (e.g. if the range covers the whole function), return the last + # defined variable. + return_variables = list(_find_needed_output_variables( + context, + nodes[0].parent, + nodes[-1].end_pos, + return_variables + )) or [return_variables[-1]] if return_variables else [] + + remaining_prefix, code_block = _suite_nodes_to_string(nodes, pos) + after_leaf = nodes[-1].get_next_leaf() + first, second = _split_prefix_at(after_leaf, until_pos[0]) + code_block += first + + code_block = dedent(code_block) + if not has_ending_return_stmt: + output_var_str = ', '.join(return_variables) + code_block += 'return ' + output_var_str + '\n' + + # Check if we have to raise RefactoringError + _check_for_non_extractables(nodes[:-1] if has_ending_return_stmt else nodes) + + decorator = '' + self_param = None + if is_bound_method: + if not function_is_staticmethod(context.tree_node): + function_param_names = context.get_value().get_param_names() + if len(function_param_names): + self_param = function_param_names[0].string_name + params = [p for p in params if p != self_param] + + if function_is_classmethod(context.tree_node): + decorator = '@classmethod\n' + else: + code_block += '\n' + + function_code = '%sdef %s(%s):\n%s' % ( + decorator, + name, + ', '.join(params if self_param is None else [self_param] + params), + indent_block(code_block) + ) + + function_call = '%s(%s)' % ( + ('' if self_param is None else self_param + '.') + name, + ', '.join(params) + ) + if is_expression: + replacement = function_call + else: + if has_ending_return_stmt: + replacement = 'return ' + function_call + '\n' + else: + replacement = output_var_str + ' = ' + function_call + '\n' + + replacement_dct = _replace(nodes, replacement, function_code, pos, + insert_before_leaf, remaining_prefix) + if not is_expression: + replacement_dct[after_leaf] = second + after_leaf.value + file_to_node_changes = {path: replacement_dct} + return Refactoring(inference_state, file_to_node_changes) + + +def _check_for_non_extractables(nodes): + for n in nodes: + try: + children = n.children + except AttributeError: + if n.value == 'return': + raise RefactoringError( + 'Can only extract return statements if they are at the end.') + if n.value == 'yield': + raise RefactoringError('Cannot extract yield statements.') + else: + _check_for_non_extractables(children) + + +def _is_name_input(module_context, names, first, last): + for name in names: + if name.api_type == 'param' or not name.parent_context.is_module(): + if name.get_root_context() is not module_context: + return True + if name.start_pos is None or not (first <= name.start_pos < last): + return True + return False + + +def _find_inputs_and_outputs(module_context, context, nodes): + first = nodes[0].start_pos + last = nodes[-1].end_pos + + inputs = [] + outputs = [] + for name in _find_non_global_names(nodes): + if name.is_definition(): + if name not in outputs: + outputs.append(name.value) + else: + if name.value not in inputs: + name_definitions = context.goto(name, name.start_pos) + if not name_definitions \ + or _is_name_input(module_context, name_definitions, first, last): + inputs.append(name.value) + + # Check if outputs are really needed: + return inputs, outputs + + +def _find_non_global_names(nodes): + for node in nodes: + try: + children = node.children + except AttributeError: + if node.type == 'name': + yield node + else: + # We only want to check foo in foo.bar + if node.type == 'trailer' and node.children[0] == '.': + continue + + yield from _find_non_global_names(children) + + +def _get_code_insertion_node(node, is_bound_method): + if not is_bound_method or function_is_staticmethod(node): + while node.parent.type != 'file_input': + node = node.parent + + while node.parent.type in ('async_funcdef', 'decorated', 'async_stmt'): + node = node.parent + return node + + +def _find_needed_output_variables(context, search_node, at_least_pos, return_variables): + """ + Searches everything after at_least_pos in a node and checks if any of the + return_variables are used in there and returns those. + """ + for node in search_node.children: + if node.start_pos < at_least_pos: + continue + + return_variables = set(return_variables) + for name in _find_non_global_names([node]): + if not name.is_definition() and name.value in return_variables: + return_variables.remove(name.value) + yield name.value + + +def _is_node_ending_return_stmt(node): + t = node.type + if t == 'simple_stmt': + return _is_node_ending_return_stmt(node.children[0]) + return t == 'return_stmt' diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/jedi/third_party/django-stubs/django-stubs/db/models/functions/comparison.pyi b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/jedi/third_party/django-stubs/django-stubs/db/models/functions/comparison.pyi new file mode 100644 index 0000000000000000000000000000000000000000..e2a61aaebe5a4ab1cd6b5d3a1eb93f6a18ead7da --- /dev/null +++ b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/jedi/third_party/django-stubs/django-stubs/db/models/functions/comparison.pyi @@ -0,0 +1,12 @@ +from typing import Any, Union + +from django.db.models import Func +from django.db.models.fields import Field + +class Cast(Func): + def __init__(self, expression: Any, output_field: Union[str, Field]) -> None: ... + +class Coalesce(Func): ... +class Greatest(Func): ... +class Least(Func): ... +class NullIf(Func): ... diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/jedi/third_party/django-stubs/django-stubs/db/models/functions/math.pyi b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/jedi/third_party/django-stubs/django-stubs/db/models/functions/math.pyi new file mode 100644 index 0000000000000000000000000000000000000000..36adeb0d40dd77bd04290b22b3177e2fcc9d6165 --- /dev/null +++ b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/jedi/third_party/django-stubs/django-stubs/db/models/functions/math.pyi @@ -0,0 +1,26 @@ +from django.db.models.expressions import Func +from django.db.models.functions.mixins import FixDecimalInputMixin, NumericOutputFieldMixin +from django.db.models.lookups import Transform + +class Abs(Transform): ... +class ACos(NumericOutputFieldMixin, Transform): ... +class ASin(NumericOutputFieldMixin, Transform): ... +class ATan(NumericOutputFieldMixin, Transform): ... +class ATan2(NumericOutputFieldMixin, Func): ... +class Ceil(Transform): ... +class Cos(NumericOutputFieldMixin, Transform): ... +class Cot(NumericOutputFieldMixin, Transform): ... +class Degrees(NumericOutputFieldMixin, Transform): ... +class Exp(NumericOutputFieldMixin, Transform): ... +class Floor(Transform): ... +class Ln(NumericOutputFieldMixin, Transform): ... +class Log(FixDecimalInputMixin, NumericOutputFieldMixin, Func): ... +class Mod(FixDecimalInputMixin, NumericOutputFieldMixin, Func): ... +class Pi(NumericOutputFieldMixin, Func): ... +class Power(NumericOutputFieldMixin, Func): ... +class Radians(NumericOutputFieldMixin, Transform): ... +class Round(Transform): ... +class Sin(NumericOutputFieldMixin, Transform): ... +class Sqrt(NumericOutputFieldMixin, Transform): ... +class Tan(NumericOutputFieldMixin, Transform): ... +class Sign(Transform): ... diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/jedi/third_party/django-stubs/django-stubs/db/models/functions/mixins.pyi b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/jedi/third_party/django-stubs/django-stubs/db/models/functions/mixins.pyi new file mode 100644 index 0000000000000000000000000000000000000000..2f6388be3fe3fd57c29e8df2237a53a6bd659356 --- /dev/null +++ b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/jedi/third_party/django-stubs/django-stubs/db/models/functions/mixins.pyi @@ -0,0 +1,3 @@ +class FixDecimalInputMixin: ... +class FixDurationInputMixin: ... +class NumericOutputFieldMixin: ... diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/jedi/third_party/django-stubs/django-stubs/db/models/functions/text.pyi b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/jedi/third_party/django-stubs/django-stubs/db/models/functions/text.pyi new file mode 100644 index 0000000000000000000000000000000000000000..fc120a48e0a075c747a746654453f7cd6c2e0a49 --- /dev/null +++ b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/jedi/third_party/django-stubs/django-stubs/db/models/functions/text.pyi @@ -0,0 +1,65 @@ +from typing import Any, List, Optional, Tuple, Union + +from django.db.backends.sqlite3.base import DatabaseWrapper +from django.db.models.expressions import Combinable, Expression, Value +from django.db.models.sql.compiler import SQLCompiler + +from django.db.models import Func, Transform + +class BytesToCharFieldConversionMixin: ... +class Chr(Transform): ... + +class ConcatPair(Func): + def coalesce(self) -> ConcatPair: ... + +class Concat(Func): ... + +class Left(Func): + def __init__(self, expression: str, length: Union[Value, int], **extra: Any) -> None: ... + def get_substr(self) -> Substr: ... + def use_substr( + self, compiler: SQLCompiler, connection: DatabaseWrapper, **extra_context: Any + ) -> Tuple[str, List[int]]: ... + +class Length(Transform): ... +class Lower(Transform): ... + +class LPad(BytesToCharFieldConversionMixin, Func): + def __init__( + self, expression: str, length: Optional[Union[Length, int]], fill_text: Value = ..., **extra: Any + ) -> None: ... + +class LTrim(Transform): ... +class Ord(Transform): ... + +class Repeat(BytesToCharFieldConversionMixin, Func): + def __init__(self, expression: Union[Value, str], number: Optional[Union[Length, int]], **extra: Any) -> None: ... + +class Replace(Func): + def __init__(self, expression: Combinable, text: Value, replacement: Value = ..., **extra: Any) -> None: ... + +class Right(Left): ... +class RPad(LPad): ... +class RTrim(Transform): ... +class StrIndex(Func): ... + +class Substr(Func): + def __init__( + self, + expression: Union[Expression, str], + pos: Union[Expression, int], + length: Optional[Union[Value, int]] = ..., + **extra: Any + ) -> None: ... + +class Trim(Transform): ... +class Upper(Transform): ... +class Reverse(Transform): ... +class MySQLSHA2Mixin: ... +class OracleHashMixin: ... +class PostgreSQLSHAMixin: ... +class SHA1(OracleHashMixin, PostgreSQLSHAMixin, Transform): ... +class SHA224(MySQLSHA2Mixin, PostgreSQLSHAMixin, Transform): ... +class SHA256(MySQLSHA2Mixin, OracleHashMixin, PostgreSQLSHAMixin, Transform): ... +class SHA384(MySQLSHA2Mixin, OracleHashMixin, PostgreSQLSHAMixin, Transform): ... +class SHA512(MySQLSHA2Mixin, OracleHashMixin, PostgreSQLSHAMixin, Transform): ... diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/jedi/third_party/django-stubs/django-stubs/db/models/functions/window.pyi b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/jedi/third_party/django-stubs/django-stubs/db/models/functions/window.pyi new file mode 100644 index 0000000000000000000000000000000000000000..789a4fd74fe6e8f2ce4ceb611789f1fbc337ea8b --- /dev/null +++ b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/jedi/third_party/django-stubs/django-stubs/db/models/functions/window.pyi @@ -0,0 +1,26 @@ +from typing import Any, Optional + +from django.db.models import Func + +class CumeDist(Func): ... +class DenseRank(Func): ... +class FirstValue(Func): ... + +class LagLeadFunction(Func): + def __init__( + self, expression: Optional[str], offset: int = ..., default: Optional[int] = ..., **extra: Any + ) -> None: ... + +class Lag(LagLeadFunction): ... +class LastValue(Func): ... +class Lead(LagLeadFunction): ... + +class NthValue(Func): + def __init__(self, expression: Optional[str], nth: int = ..., **extra: Any) -> None: ... + +class Ntile(Func): + def __init__(self, num_buckets: int = ..., **extra: Any) -> None: ... + +class PercentRank(Func): ... +class Rank(Func): ... +class RowNumber(Func): ... diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/jedi/third_party/django-stubs/django-stubs/db/models/sql/__init__.pyi b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/jedi/third_party/django-stubs/django-stubs/db/models/sql/__init__.pyi new file mode 100644 index 0000000000000000000000000000000000000000..f5faddaf2d1c793432a3e01377c73d08a121c4dc --- /dev/null +++ b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/jedi/third_party/django-stubs/django-stubs/db/models/sql/__init__.pyi @@ -0,0 +1,8 @@ +from .query import Query as Query, RawQuery as RawQuery + +from .subqueries import ( + InsertQuery as InsertQuery, + AggregateQuery as AggregateQuery, + DeleteQuery as DeleteQuery, + UpdateQuery as UpdateQuery, +) diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/jedi/third_party/django-stubs/django-stubs/db/models/sql/compiler.pyi b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/jedi/third_party/django-stubs/django-stubs/db/models/sql/compiler.pyi new file mode 100644 index 0000000000000000000000000000000000000000..c5aa47513a00c829a05390afd5019b2fc65b34b6 --- /dev/null +++ b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/jedi/third_party/django-stubs/django-stubs/db/models/sql/compiler.pyi @@ -0,0 +1,109 @@ +from datetime import date, datetime +from decimal import Decimal +from itertools import chain +from typing import Any, Callable, Dict, Iterator, List, Optional, Set, Tuple, Type, Union +from uuid import UUID + +from django.db.models.base import Model +from django.db.models.expressions import BaseExpression, Expression + +from django.db.models.sql.query import Query, RawQuery + +FORCE: Any + +class SQLCompiler: + query: Any = ... + connection: Any = ... + using: Any = ... + quote_cache: Any = ... + select: Any = ... + annotation_col_map: Any = ... + klass_info: Any = ... + ordering_parts: Any = ... + def __init__(self, query: Union[Query, RawQuery], connection: Any, using: Optional[str]) -> None: ... + col_count: Any = ... + def setup_query(self) -> None: ... + has_extra_select: Any = ... + def pre_sql_setup( + self, + ) -> Tuple[ + List[Tuple[Expression, Tuple[str, Union[List[Any], Tuple[str, str]]], None]], + List[Tuple[Expression, Tuple[str, List[Union[int, str]], bool]]], + List[Tuple[str, List[float]]], + ]: ... + def get_group_by( + self, + select: List[Tuple[BaseExpression, Tuple[str, List[float]], Optional[str]]], + order_by: List[Tuple[Expression, Tuple[str, List[Union[int, str]], bool]]], + ) -> List[Tuple[str, List[float]]]: ... + def collapse_group_by( + self, expressions: List[Expression], having: Union[List[Expression], Tuple] + ) -> List[Expression]: ... + def get_select( + self, + ) -> Tuple[ + List[Tuple[Expression, Tuple[str, List[Union[int, str]]], Optional[str]]], + Optional[Dict[str, Any]], + Dict[str, int], + ]: ... + def get_order_by(self) -> List[Tuple[Expression, Tuple[str, List[Any], bool]]]: ... + def get_extra_select( + self, + order_by: List[Tuple[Expression, Tuple[str, List[Any], bool]]], + select: List[Tuple[Expression, Tuple[str, List[float]], Optional[str]]], + ) -> List[Tuple[Expression, Tuple[str, List[Any]], None]]: ... + def quote_name_unless_alias(self, name: str) -> str: ... + def compile( + self, node: Any, select_format: Any = ... + ) -> Tuple[str, Union[List[Optional[int]], Tuple[int, int]]]: ... + def get_combinator_sql(self, combinator: str, all: bool) -> Tuple[List[str], Union[List[int], List[str]]]: ... + def as_sql(self, with_limits: bool = ..., with_col_aliases: bool = ...) -> Any: ... + def get_default_columns( + self, start_alias: Optional[str] = ..., opts: Optional[Any] = ..., from_parent: Optional[Type[Model]] = ... + ) -> List[Expression]: ... + def get_distinct(self) -> Tuple[List[Any], List[Any]]: ... + def find_ordering_name( + self, + name: str, + opts: Any, + alias: Optional[str] = ..., + default_order: str = ..., + already_seen: Optional[Set[Tuple[Optional[Tuple[Tuple[str, str]]], Tuple[Tuple[str, str]]]]] = ..., + ) -> List[Tuple[Expression, bool]]: ... + def get_from_clause(self) -> Tuple[List[str], List[Union[int, str]]]: ... + def get_related_selections( + self, + select: List[Tuple[Expression, Optional[str]]], + opts: Optional[Any] = ..., + root_alias: Optional[str] = ..., + cur_depth: int = ..., + requested: Optional[Union[Dict[str, Dict[str, Dict[str, Dict[Any, Any]]]], bool]] = ..., + restricted: Optional[bool] = ..., + ) -> List[Dict[str, Any]]: ... + def get_select_for_update_of_arguments(self): ... + def deferred_to_columns(self) -> Dict[Type[Model], Set[str]]: ... + def get_converters(self, expressions: List[Expression]) -> Dict[int, Tuple[List[Callable], Expression]]: ... + def apply_converters( + self, rows: chain, converters: Dict[int, Tuple[List[Callable], Expression]] + ) -> Iterator[ + Union[ + List[Optional[Union[bytes, datetime, int, str]]], + List[Optional[Union[date, Decimal, float, str]]], + List[Optional[Union[datetime, float, str, UUID]]], + ] + ]: ... + def results_iter( + self, + results: Optional[Union[Iterator[Any], List[List[Tuple[Union[int, str]]]]]] = ..., + tuple_expected: bool = ..., + chunked_fetch: bool = ..., + chunk_size: int = ..., + ) -> Iterator[Any]: ... + def has_results(self) -> bool: ... + def execute_sql( + self, result_type: str = ..., chunked_fetch: bool = ..., chunk_size: int = ... + ) -> Optional[Any]: ... + def as_subquery_condition(self, alias: str, columns: List[str], compiler: SQLCompiler) -> Tuple[str, Tuple]: ... + def explain_query(self) -> Iterator[str]: ... + +def cursor_iter(cursor: Any, sentinel: Any, col_count: Optional[int], itersize: int) -> Iterator[Any]: ... diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/jedi/third_party/django-stubs/django-stubs/db/models/sql/constants.pyi b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/jedi/third_party/django-stubs/django-stubs/db/models/sql/constants.pyi new file mode 100644 index 0000000000000000000000000000000000000000..70be2be6b1f22fc8935fb1307eda0c6276d8222e --- /dev/null +++ b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/jedi/third_party/django-stubs/django-stubs/db/models/sql/constants.pyi @@ -0,0 +1,14 @@ +from typing import Dict, Pattern, Tuple + +GET_ITERATOR_CHUNK_SIZE: int = ... + +MULTI: str = ... +SINGLE: str = ... +CURSOR: str = ... +NO_RESULTS: str = ... + +ORDER_PATTERN: Pattern = ... +ORDER_DIR: Dict[str, Tuple[str, str]] = ... + +INNER: str = ... +LOUTER: str = ... diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/jedi/third_party/django-stubs/django-stubs/db/models/sql/query.pyi b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/jedi/third_party/django-stubs/django-stubs/db/models/sql/query.pyi new file mode 100644 index 0000000000000000000000000000000000000000..2ed5c651649a8639e8d662de234e596764ab97d8 --- /dev/null +++ b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/jedi/third_party/django-stubs/django-stubs/db/models/sql/query.pyi @@ -0,0 +1,194 @@ +import collections +from collections import OrderedDict, namedtuple +from typing import Any, Callable, Dict, Iterator, List, Optional, Sequence, Set, Tuple, Type, Union, Iterable + +from django.db.models.lookups import Lookup, Transform +from django.db.models.query_utils import PathInfo, RegisterLookupMixin +from django.db.models.sql.compiler import SQLCompiler +from django.db.models.sql.datastructures import BaseTable +from django.db.models.sql.where import WhereNode + +from django.db.models import Expression, Field, FilteredRelation, Model, Q, QuerySet +from django.db.models.expressions import Combinable + +JoinInfo = namedtuple("JoinInfo", ["final_field", "targets", "opts", "joins", "path", "transform_function"]) + +class RawQuery: + high_mark: Optional[int] + low_mark: Optional[int] + params: Union[Any] = ... + sql: str = ... + using: str = ... + extra_select: Dict[Any, Any] = ... + annotation_select: Dict[Any, Any] = ... + cursor: object = ... + def __init__(self, sql: str, using: str, params: Any = ...) -> None: ... + def chain(self, using: str) -> RawQuery: ... + def clone(self, using: str) -> RawQuery: ... + def get_columns(self) -> List[str]: ... + def __iter__(self): ... + +class Query: + base_table: str + related_ids: Optional[List[int]] + related_updates: Dict[Type[Model], List[Tuple[Field, None, Union[int, str]]]] + values: List[Any] + alias_prefix: str = ... + subq_aliases: frozenset = ... + compiler: str = ... + model: Optional[Type[Model]] = ... + alias_refcount: Dict[str, int] = ... + alias_map: Dict[str, BaseTable] = ... + external_aliases: Set[str] = ... + table_map: Dict[str, List[str]] = ... + default_cols: bool = ... + default_ordering: bool = ... + standard_ordering: bool = ... + used_aliases: Set[str] = ... + filter_is_sticky: bool = ... + subquery: bool = ... + group_by: Optional[Union[Sequence[Combinable], Sequence[str], bool]] = ... + order_by: Tuple = ... + distinct: bool = ... + distinct_fields: Tuple = ... + select_for_update: bool = ... + select_for_update_nowait: bool = ... + select_for_update_skip_locked: bool = ... + select_for_update_of: Tuple = ... + select_related: Union[Dict[str, Any], bool] = ... + max_depth: int = ... + values_select: Tuple = ... + annotation_select_mask: Optional[Set[str]] = ... + combinator: Optional[str] = ... + combinator_all: bool = ... + combined_queries: Tuple = ... + extra_select_mask: Optional[Set[str]] = ... + extra_tables: Tuple = ... + extra_order_by: Union[List[str], Tuple] = ... + deferred_loading: Tuple[Union[Set[str], frozenset], bool] = ... + explain_query: bool = ... + explain_format: Optional[str] = ... + explain_options: Dict[str, int] = ... + high_mark: Optional[int] = ... + low_mark: int = ... + def __init__(self, model: Optional[Type[Model]], where: Type[WhereNode] = ...) -> None: ... + @property + def extra(self) -> OrderedDict: ... + @property + def annotations(self) -> OrderedDict: ... + @property + def has_select_fields(self) -> bool: ... + def sql_with_params(self) -> Tuple[str, Tuple]: ... + def __deepcopy__(self, memo: Dict[str, Any]) -> Query: ... + def get_compiler(self, using: Optional[str] = ..., connection: Any = ...) -> SQLCompiler: ... + def clone(self) -> Query: ... + def chain(self, klass: Optional[Type[Query]] = ...) -> Query: ... + def relabeled_clone(self, change_map: Union[Dict[Any, Any], OrderedDict]) -> Query: ... + def get_count(self, using: str) -> int: ... + def has_filters(self) -> WhereNode: ... + def has_results(self, using: str) -> bool: ... + def explain(self, using: str, format: Optional[str] = ..., **options: Any) -> str: ... + def combine(self, rhs: Query, connector: str) -> None: ... + def deferred_to_data(self, target: Dict[Any, Any], callback: Callable) -> None: ... + def ref_alias(self, alias: str) -> None: ... + def unref_alias(self, alias: str, amount: int = ...) -> None: ... + def promote_joins(self, aliases: Set[str]) -> None: ... + def demote_joins(self, aliases: Set[str]) -> None: ... + def reset_refcounts(self, to_counts: Dict[str, int]) -> None: ... + def change_aliases(self, change_map: Union[Dict[Any, Any], OrderedDict]) -> None: ... + def bump_prefix(self, outer_query: Query) -> None: ... + def get_initial_alias(self) -> str: ... + def count_active_tables(self) -> int: ... + def resolve_expression(self, query: Query, *args: Any, **kwargs: Any) -> Query: ... + def as_sql(self, compiler: SQLCompiler, connection: Any) -> Any: ... + def resolve_lookup_value(self, value: Any, can_reuse: Optional[Set[str]], allow_joins: bool) -> Any: ... + def solve_lookup_type(self, lookup: str) -> Tuple[Sequence[str], Sequence[str], bool]: ... + def build_filter( + self, + filter_expr: Union[Dict[str, str], Tuple[str, Tuple[int, int]]], + branch_negated: bool = ..., + current_negated: bool = ..., + can_reuse: Optional[Set[str]] = ..., + allow_joins: bool = ..., + split_subq: bool = ..., + reuse_with_filtered_relation: bool = ..., + ) -> Tuple[WhereNode, List[Any]]: ... + def add_filter(self, filter_clause: Tuple[str, Union[List[int], List[str]]]) -> None: ... + def add_q(self, q_object: Q) -> None: ... + def build_where(self, q_object: Q) -> Any: ... + def build_filtered_relation_q( + self, q_object: Q, reuse: Set[str], branch_negated: bool = ..., current_negated: bool = ... + ) -> WhereNode: ... + def add_filtered_relation(self, filtered_relation: FilteredRelation, alias: str) -> None: ... + def setup_joins( + self, + names: List[str], + opts: Any, + alias: str, + can_reuse: Optional[Set[str]] = ..., + allow_many: bool = ..., + reuse_with_filtered_relation: bool = ..., + ) -> JoinInfo: ... + def trim_joins( + self, targets: Tuple[Field], joins: List[str], path: List[PathInfo] + ) -> Tuple[Tuple[Field], str, List[str]]: ... + def resolve_ref( + self, name: str, allow_joins: bool = ..., reuse: Optional[Set[str]] = ..., summarize: bool = ... + ) -> Expression: ... + def split_exclude( + self, + filter_expr: Tuple[str, Union[QuerySet, int]], + can_reuse: Set[str], + names_with_path: List[Tuple[str, List[PathInfo]]], + ) -> Tuple[WhereNode, Tuple]: ... + def set_empty(self) -> None: ... + def is_empty(self) -> bool: ... + def set_limits(self, low: Optional[int] = ..., high: Optional[int] = ...) -> None: ... + def clear_limits(self) -> None: ... + def has_limit_one(self) -> bool: ... + def can_filter(self) -> bool: ... + def clear_select_clause(self) -> None: ... + def clear_select_fields(self) -> None: ... + def set_select(self, cols: List[Expression]) -> None: ... + def add_distinct_fields(self, *field_names: Any) -> None: ... + def add_fields(self, field_names: Union[Iterator[Any], List[str]], allow_m2m: bool = ...) -> None: ... + def add_ordering(self, *ordering: Any) -> None: ... + def clear_ordering(self, force_empty: bool) -> None: ... + def set_group_by(self) -> None: ... + def add_select_related(self, fields: Iterable[str]) -> None: ... + def add_extra( + self, + select: Optional[Dict[str, Any]], + select_params: Optional[Iterable[Any]], + where: Optional[Sequence[str]], + params: Optional[Sequence[str]], + tables: Optional[Sequence[str]], + order_by: Optional[Sequence[str]], + ) -> None: ... + def clear_deferred_loading(self) -> None: ... + def add_deferred_loading(self, field_names: Iterable[str]) -> None: ... + def add_immediate_loading(self, field_names: Iterable[str]) -> None: ... + def get_loaded_field_names(self) -> Dict[Type[Model], Set[str]]: ... + def get_loaded_field_names_cb( + self, target: Dict[Type[Model], Set[str]], model: Type[Model], fields: Set[Field] + ) -> None: ... + def set_annotation_mask(self, names: Optional[Union[List[str], Set[str], Tuple]]) -> None: ... + def append_annotation_mask(self, names: List[str]) -> None: ... + def set_extra_mask(self, names: Union[List[str], Tuple]) -> None: ... + def set_values(self, fields: Union[List[str], Tuple]) -> None: ... + def trim_start(self, names_with_path: List[Tuple[str, List[PathInfo]]]) -> Tuple[str, bool]: ... + def is_nullable(self, field: Field) -> bool: ... + def build_lookup( + self, lookups: Sequence[str], lhs: Union[RegisterLookupMixin, Query], rhs: Optional[Query] + ) -> Lookup: ... + def try_transform(self, lhs: Union[RegisterLookupMixin, Query], name: str) -> Transform: ... + +class JoinPromoter: + connector: str = ... + negated: bool = ... + effective_connector: str = ... + num_children: int = ... + votes: collections.Counter = ... + def __init__(self, connector: str, num_children: int, negated: bool) -> None: ... + def add_votes(self, votes: Union[Iterator[Any], List[Any], Set[str], Tuple]) -> None: ... + def update_join_types(self, query: Query) -> Set[str]: ... diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/jedi/third_party/django-stubs/django-stubs/db/models/sql/where.pyi b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/jedi/third_party/django-stubs/django-stubs/db/models/sql/where.pyi new file mode 100644 index 0000000000000000000000000000000000000000..dfab304d5cc91b8aa7819ef2b5cfb4d7315f94ed --- /dev/null +++ b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/jedi/third_party/django-stubs/django-stubs/db/models/sql/where.pyi @@ -0,0 +1,46 @@ +from collections import OrderedDict +from typing import Any, Dict, List, Optional, Tuple, Union + +from django.db.models.expressions import Expression +from django.db.models.sql.compiler import SQLCompiler +from django.db.models.sql.query import Query +from django.utils import tree + +AND: str +OR: str + +class WhereNode(tree.Node): + connector: str + contains_aggregate: bool + contains_over_clause: bool + negated: bool + default: Any = ... + resolved: bool = ... + conditional: bool = ... + def split_having(self, negated: bool = ...) -> Tuple[Optional[WhereNode], Optional[WhereNode]]: ... + def as_sql(self, compiler: SQLCompiler, connection: Any) -> Any: ... + def get_group_by_cols(self) -> List[Expression]: ... + def relabel_aliases(self, change_map: Union[Dict[Optional[str], str], OrderedDict]) -> None: ... + def clone(self) -> WhereNode: ... + def relabeled_clone(self, change_map: Union[Dict[Optional[str], str], OrderedDict]) -> WhereNode: ... + def resolve_expression(self, *args: Any, **kwargs: Any) -> WhereNode: ... + +class NothingNode: + contains_aggregate: bool = ... + def as_sql(self, compiler: SQLCompiler = ..., connection: Any = ...) -> Any: ... + +class ExtraWhere: + contains_aggregate: bool = ... + sqls: List[str] = ... + params: Optional[Union[List[int], List[str]]] = ... + def __init__(self, sqls: List[str], params: Optional[Union[List[int], List[str]]]) -> None: ... + def as_sql(self, compiler: SQLCompiler = ..., connection: Any = ...) -> Tuple[str, Union[List[int], List[str]]]: ... + +class SubqueryConstraint: + contains_aggregate: bool = ... + alias: str = ... + columns: List[str] = ... + targets: List[str] = ... + query_object: Query = ... + def __init__(self, alias: str, columns: List[str], targets: List[str], query_object: Query) -> None: ... + def as_sql(self, compiler: SQLCompiler, connection: Any) -> Tuple[str, Tuple]: ... diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/python_docx-1.1.2.dist-info/METADATA b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/python_docx-1.1.2.dist-info/METADATA new file mode 100644 index 0000000000000000000000000000000000000000..8508b05550973d12dbbd461581d4094dd6286b95 --- /dev/null +++ b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/python_docx-1.1.2.dist-info/METADATA @@ -0,0 +1,57 @@ +Metadata-Version: 2.1 +Name: python-docx +Version: 1.1.2 +Summary: Create, read, and update Microsoft Word .docx files. +Author-email: Steve Canny +License: MIT +Project-URL: Changelog, https://github.com/python-openxml/python-docx/blob/master/HISTORY.rst +Project-URL: Documentation, https://python-docx.readthedocs.org/en/latest/ +Project-URL: Homepage, https://github.com/python-openxml/python-docx +Project-URL: Repository, https://github.com/python-openxml/python-docx +Keywords: docx,office,openxml,word +Classifier: Development Status :: 5 - Production/Stable +Classifier: Environment :: Console +Classifier: Intended Audience :: Developers +Classifier: License :: OSI Approved :: MIT License +Classifier: Operating System :: OS Independent +Classifier: Programming Language :: Python +Classifier: Programming Language :: Python :: 3 +Classifier: Programming Language :: Python :: 3.7 +Classifier: Programming Language :: Python :: 3.8 +Classifier: Programming Language :: Python :: 3.9 +Classifier: Programming Language :: Python :: 3.10 +Classifier: Programming Language :: Python :: 3.11 +Classifier: Topic :: Office/Business :: Office Suites +Classifier: Topic :: Software Development :: Libraries +Requires-Python: >=3.7 +Description-Content-Type: text/markdown +License-File: LICENSE +Requires-Dist: lxml >=3.1.0 +Requires-Dist: typing-extensions >=4.9.0 + +# python-docx + +*python-docx* is a Python library for reading, creating, and updating Microsoft Word 2007+ (.docx) files. + +## Installation + +``` +pip install python-docx +``` + +## Example + +```python +>>> from docx import Document + +>>> document = Document() +>>> document.add_paragraph("It was a dark and stormy night.") + +>>> document.save("dark-and-stormy.docx") + +>>> document = Document("dark-and-stormy.docx") +>>> document.paragraphs[0].text +'It was a dark and stormy night.' +``` + +More information is available in the [python-docx documentation](https://python-docx.readthedocs.org/en/latest/) diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/python_docx-1.1.2.dist-info/RECORD b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/python_docx-1.1.2.dist-info/RECORD new file mode 100644 index 0000000000000000000000000000000000000000..b434099173dd6bd5699c7140477f634774cdf1c4 --- /dev/null +++ b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/python_docx-1.1.2.dist-info/RECORD @@ -0,0 +1,213 @@ +docx/__init__.py,sha256=UMByK5jqZm7_cPIn3H_u8b2JyDVZHQXidPsaRYt0dyI,1711 +docx/__pycache__/__init__.cpython-310.pyc,, +docx/__pycache__/api.cpython-310.pyc,, +docx/__pycache__/blkcntnr.cpython-310.pyc,, +docx/__pycache__/document.cpython-310.pyc,, +docx/__pycache__/exceptions.cpython-310.pyc,, 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Cu metal, Vacuum, room temp. +2006 +2018 +2 +6 +17 +18 +0 +6 +Casa Info Follows +0 +0 +0 +0 +Sum of 6 spectra in column containing 6 scans +XPS +1 +Al +1486.61 +0 +0 +0 +56.5 +180 +FAT +20 +1 +3.808 +0 +0 +0 +0 +0 +Cu LMM + +-1 +kinetic energy +eV +906.71 +0.1 +2 +counts +d +Transmission +d +pulse counting +0.6 +1 +0 +0 +0 +0 +2 +ESCAPE DEPTH TYPE +d +0 +MFP Exponent +d +0 +500 +103.969 +1084.5 +1 +1 +176.06 +1 +175.639 +1 +170.222 +1 +168.706 +1 +168.807 +1 +172.944 +1 +175.191 +1 +174.21 +1 +176.749 +1 +172.9 +1 +171.503 +1 +174.207 +1 +176.233 +1 +182.821 +1 +178.618 +1 +178.076 +1 +173.831 +1 +178.271 +1 +185.909 +1 +181.948 +1 +180.428 +1 +182.525 +1 +181.407 +1 +181.274 +1 +178.202 +1 +180.005 +1 +185.336 +1 +181.319 +1 +189.834 +1 +186.309 +1 +186.141 +1 +180.186 +1 +183.87 +1 +186.012 +1 +187.505 +1 +192.606 +1 +193.391 +1 +189.528 +1 +188.883 +1 +193.601 +1 +197.649 +1 +188.177 +1 +192.178 +1 +199.985 +1 +201.565 +1 +197.493 +1 +193.764 +1 +188.677 +1 +192.79 +1 +196.339 +1 +193.365 +1 +189.179 +1 +190.408 +1 +198.96 +1 +201.836 +1 +204.691 +1 +203.339 +1 +212.551 +1 +215.617 +1 +223.683 +1 +220.68 +1 +221.755 +1 +226.814 +1 +238.527 +1 +232.526 +1 +232.309 +1 +238.264 +1 +241.798 +1 +250.9 +1 +246.557 +1 +250.616 +1 +255.987 +1 +254.694 +1 +257.287 +1 +255.314 +1 +257.814 +1 +260.746 +1 +254.789 +1 +248.177 +1 +245.019 +1 +244.364 +1 +232.097 +1 +232.817 +1 +237.162 +1 +237.164 +1 +236.68 +1 +239.182 +1 +250.853 +1 +251.991 +1 +259.589 +1 +260.977 +1 +272.974 +1 +275.107 +1 +282.63 +1 +281.748 +1 +277.244 +1 +271.882 +1 +269.232 +1 +264.224 +1 +267.848 +1 +273.184 +1 +268.859 +1 +271.882 +1 +270.448 +1 +267.522 +1 +270.18 +1 +289.231 +1 +297.047 +1 +300.257 +1 +318.838 +1 +341.18 +1 +363.835 +1 +402.123 +1 +450.073 +1 +494.146 +1 +559.451 +1 +602.737 +1 +626.832 +1 +619.532 +1 +578.268 +1 +542.06 +1 +476.653 +1 +420.97 +1 +382.504 +1 +346.261 +1 +325.166 +1 +308.383 +1 +302.829 +1 +285.314 +1 +268.97 +1 +270.119 +1 +247.944 +1 +233.391 +1 +216.423 +1 +200.659 +1 +188.793 +1 +186.708 +1 +189.833 +1 +190.25 +1 +194.725 +1 +208.281 +1 +206.981 +1 +215.163 +1 +224.498 +1 +232.332 +1 +226.012 +1 +220.777 +1 +216.145 +1 +199.434 +1 +185.197 +1 +175.563 +1 +163.047 +1 +148.458 +1 +141.097 +1 +128.792 +1 +124.771 +1 +122.963 +1 +116.351 +1 +109.583 +1 +108.525 +1 +109.441 +1 +107.916 +1 +109.93 +1 +106.113 +1 +101.526 +1 +97.7022 +1 +99.7563 +1 +102.126 +1 +99.5891 +1 +99.9501 +1 +100.722 +1 +102.415 +1 +100.545 +1 +98.5399 +1 +97.9815 +1 +101.434 +1 +98.2199 +1 +96.6161 +1 +96.4176 +1 +94.749 +1 +91.8074 +1 +92.8633 +1 +97.246 +1 +97.0297 +1 +94.3896 +1 +93.9718 +1 +96.8608 +1 +94.8502 +1 +94.895 +1 +92.8011 +1 +91.9848 +1 +92.4718 +1 +92.8982 +1 +94.4083 +1 +91.2908 +1 +90.3564 +1 +88.2809 +1 +93.1085 +1 +91.9537 +1 +91.4175 +1 +90.006 +1 +91.7958 +1 +91.3512 +1 +87.0984 +1 +91.3502 +1 +92.5704 +1 +90.0655 +1 +87.0793 +1 +84.4384 +1 +86.8476 +1 +87.3187 +1 +87.3562 +1 +84.3405 +1 +84.9244 +1 +86.4717 +1 +85.028 +1 +85.194 +1 +84.7898 +1 +88.2223 +1 +85.1722 +1 +83.8297 +1 +86.8617 +1 +83.4916 +1 +82.1316 +1 +85.102 +1 +83.9467 +1 +81.0492 +1 +78.3638 +1 +82.1755 +1 +76.3945 +1 +74.9852 +1 +74.6594 +1 +74.3622 +1 +77.9152 +1 +76.676 +1 +72.2939 +1 +71.8039 +1 +73.4648 +1 +74.9364 +1 +73.272 +1 +71.8762 +1 +73.9608 +1 +73.6555 +1 +74.6263 +1 +75.7706 +1 +75.0258 +1 +71.5153 +1 +70.9967 +1 +70.2968 +1 +71.8444 +1 +O1s +1. Cu metal, Vacuum, room temp. +2005 +2018 +2 +16 +13 +31 +0 +6 +Casa Info Follows +0 +0 +0 +0 +Sum of 6 spectra in column containing 6 scans +XPS +1 +Al +1486.61 +0 +0 +0 +56.5 +180 +FAT +20 +1 +3.808 +0 +0 +0 +0 +0 +O +1s +-1 +kinetic energy +eV +946.61 +0.1 +2 +counts +d +Transmission +d +pulse counting +0.6 +1 +0 +0 +0 +0 +2 +ESCAPE DEPTH TYPE +d +0 +MFP Exponent +d +0 +402 +22.7619 +64.3284 +1 +1 +30.4085 +1 +34.256 +1 +31.111 +1 +30.7652 +1 +31.7428 +1 +30.8185 +1 +31.0328 +1 +30.8644 +1 +29.8682 +1 +28.8569 +1 +30.4167 +1 +30.8707 +1 +31.7831 +1 +31 +1 +31.9923 +1 +33.1069 +1 +28.4222 +1 +29.7025 +1 +32.7683 +1 +30.3335 +1 +30.1209 +1 +29.4538 +1 +29.4902 +1 +28.2974 +1 +27.9446 +1 +30.0371 +1 +29.771 +1 +29.8672 +1 +30.4445 +1 +28.3941 +1 +27.3167 +1 +31.4216 +1 +29.3095 +1 +27.8245 +1 +29.7858 +1 +30.6972 +1 +27.8866 +1 +28.3476 +1 +27.3081 +1 +27.1963 +1 +29.366 +1 +25.4776 +1 +26.9027 +1 +27.7223 +1 +28.2988 +1 +26.5544 +1 +28.3218 +1 +27.8883 +1 +25.7646 +1 +27.6052 +1 +28.4488 +1 +27.9955 +1 +28.9149 +1 +27.8566 +1 +26.2418 +1 +28.5436 +1 +29.7864 +1 +29.3669 +1 +27.826 +1 +26.6391 +1 +29.6952 +1 +28.1548 +1 +28.2716 +1 +28.4629 +1 +29.1371 +1 +27.9194 +1 +26.8585 +1 +30.9974 +1 +27.188 +1 +26.531 +1 +27.7426 +1 +27.8562 +1 +27.2172 +1 +27.3877 +1 +25.6592 +1 +28.8317 +1 +29.5353 +1 +28.32 +1 +26.8146 +1 +28.448 +1 +29.6098 +1 +28.0549 +1 +27.5145 +1 +27.819 +1 +29.4938 +1 +31.5172 +1 +29.5997 +1 +33.1189 +1 +32.9828 +1 +30.6839 +1 +30.5667 +1 +29.0874 +1 +31.3196 +1 +30.1012 +1 +28.7132 +1 +29.6999 +1 +29.1209 +1 +30.0147 +1 +29.6289 +1 +28.3562 +1 +27.2426 +1 +28.1219 +1 +26.6051 +1 +27.6199 +1 +24.7355 +1 +26.8961 +1 +26.7674 +1 +26.7667 +1 +27.4167 +1 +26.22 +1 +26.3333 +1 +25.8506 +1 +26.6584 +1 +27.4598 +1 +26.0659 +1 +26.2024 +1 +23.7685 +1 +25.2478 +1 +27.4532 +1 +27.1358 +1 +26.1978 +1 +25.8488 +1 +26.0885 +1 +26.1078 +1 +24.0845 +1 +27.737 +1 +25.7481 +1 +26.0917 +1 +25.0615 +1 +27.4454 +1 +25.943 +1 +24.9491 +1 +24.3966 +1 +24.0505 +1 +25.9204 +1 +24.3627 +1 +26.6995 +1 +27.6017 +1 +27.3166 +1 +28.083 +1 +27.0648 +1 +24.9911 +1 +24.6864 +1 +25.0021 +1 +24.6769 +1 +25.1934 +1 +25.2551 +1 +25.2869 +1 +24.6925 +1 +25.6167 +1 +27.6013 +1 +25.6275 +1 +26.0619 +1 +26.2505 +1 +25.2314 +1 +25.0253 +1 +25.2869 +1 +25.264 +1 +24.6958 +1 +26.0054 +1 +24.269 +1 +27.0472 +1 +25.6447 +1 +25.4471 +1 +26.6556 +1 +26.7541 +1 +27.1567 +1 +27.1558 +1 +27.4608 +1 +26.1059 +1 +23.8365 +1 +25.6202 +1 +27.1514 +1 +24.7688 +1 +24.8992 +1 +25.8544 +1 +24.0701 +1 +24.716 +1 +24.3626 +1 +24.6182 +1 +24.3231 +1 +24.1318 +1 +25.2456 +1 +26.7998 +1 +25.7357 +1 +24.951 +1 +23.6557 +1 +25.266 +1 +25.1177 +1 +24.226 +1 +22.8785 +1 +23.7972 +1 +24.8669 +1 +25.1961 +1 +23.4786 +1 +24.5251 +1 +24.5554 +1 +23.1421 +1 +23.6194 +1 +22.8574 +1 +24.74 +1 +Cu2p +2. Cu metal, in 0.1mbar O2, room temp. +2006 +2018 +2 +6 +17 +18 +0 +6 +Casa Info Follows +0 +0 +0 +0 +Sum of 2 spectra in column containing 2 scans +XPS +2 +Al +1486.61 +0 +0 +0 +56.5 +180 +FAT +20 +1 +3.808 +0 +0 +0 +0 +0 +Cu +2p +-1 +kinetic energy +eV +514.66 +0.05 +2 +counts +d +Transmission +d +pulse counting +0.2 +1 +0 +0 +0 +0 +2 +ESCAPE DEPTH TYPE +d +0 +MFP Exponent +d +0 +2080 +224.6 +3083.21 +1 +1 +114.821 +1 +114.327 +1 +110.596 +1 +110.355 +1 +107.962 +1 +112.934 +1 +115.062 +1 +112.613 +1 +105.522 +1 +110.662 +1 +112.21 +1 +107.876 +1 +111.804 +1 +107.29 +1 +110.246 +1 +108.238 +1 +109.817 +1 +110.755 +1 +111.345 +1 +109.516 +1 +111.125 +1 +110.446 +1 +106.089 +1 +111.411 +1 +111.259 +1 +112.637 +1 +109.282 +1 +110.206 +1 +108.28 +1 +105.677 +1 +109.901 +1 +111.828 +1 +108.49 +1 +108.252 +1 +112.069 +1 +111.521 +1 +112.249 +1 +109.806 +1 +112.087 +1 +107.035 +1 +109.429 +1 +115.365 +1 +113.165 +1 +114.433 +1 +113.274 +1 +113.581 +1 +109.985 +1 +112.005 +1 +112.039 +1 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Cu2O, in 0.1 mbar O2, 200 C +2005 +2018 +2 +19 +32 +18 +0 +7 +Casa Info Follows +0 +0 +0 +0 +Sum of 38 spectra in column containing 38 scans + +XPS +3 +Al +1486.61 +0 +0 +0 +56.5 +180 +FAT +20 +1 +3.808 +0 +0 +0 +0 +0 +O 1s + +-1 +kinetic energy +eV +946.61 +0.1 +2 +counts +d +Transmission +d +pulse counting +1.9 +1 +0 +0 +0 +0 +2 +ESCAPE DEPTH TYPE +d +0 +MFP Exponent +d +0 +402 +12.1566 +204.73 +1 +1 +63.3072 +1 +61.9162 +1 +61.3964 +1 +61.0797 +1 +60.1196 +1 +58.3574 +1 +59.5925 +1 +60.4829 +1 +61.6927 +1 +59.1139 +1 +57.3578 +1 +57.6496 +1 +58.2062 +1 +57.6232 +1 +56.5106 +1 +59.2276 +1 +58.0327 +1 +58.3029 +1 +56.5581 +1 +56.4405 +1 +57.5591 +1 +55.4171 +1 +56.2945 +1 +53.7721 +1 +54.8544 +1 +55.5653 +1 +60.193 +1 +58.0177 +1 +57.1485 +1 +54.1784 +1 +56.8806 +1 +55.2005 +1 +55.5369 +1 +56.0337 +1 +57.0535 +1 +55.795 +1 +57.8591 +1 +56.6514 +1 +57.578 +1 +58.3391 +1 +57.8174 +1 +59.2748 +1 +62.8061 +1 +58.3774 +1 +60.1603 +1 +60.9015 +1 +61.3269 +1 +62.0307 +1 +61.3004 +1 +62.6365 +1 +62.5727 +1 +59.5742 +1 +58.9304 +1 +56.5688 +1 +55.7846 +1 +57.7874 +1 +58.2509 +1 +57.3009 +1 +57.6636 +1 +57.76 +1 +55.4687 +1 +58.3938 +1 +52.4146 +1 +54.0663 +1 +54.8607 +1 +53.315 +1 +52.8475 +1 +51.2433 +1 +54.0496 +1 +55.8561 +1 +52.3685 +1 +52.7053 +1 +52.6642 +1 +52.9218 +1 +54.7852 +1 +56.711 +1 +57.2467 +1 +58.4234 +1 +58.72 +1 +61.057 +1 +60.5741 +1 +64.109 +1 +64.4623 +1 +66.0887 +1 +66.7604 +1 +70.2042 +1 +74.2033 +1 +81.4876 +1 +86.5706 +1 +95.6368 +1 +111.602 +1 +137.388 +1 +164.944 +1 +216.792 +1 +269.462 +1 +319.908 +1 +369.894 +1 +395.964 +1 +402.879 +1 +382.048 +1 +336.358 +1 +277.861 +1 +208.941 +1 +168.289 +1 +129.968 +1 +103.797 +1 +83.8188 +1 +70.6903 +1 +64.0859 +1 +59.6779 +1 +55.9299 +1 +50.6203 +1 +52.069 +1 +48.0975 +1 +45.5066 +1 +45.1392 +1 +44.0208 +1 +41.7217 +1 +42.2479 +1 +40.4216 +1 +40.0825 +1 +36.417 +1 +37.7696 +1 +40.3274 +1 +39.307 +1 +36.3602 +1 +36.6894 +1 +40.234 +1 +40.221 +1 +38.0673 +1 +36.9766 +1 +37.9369 +1 +38.4799 +1 +37.605 +1 +34.8367 +1 +37.3237 +1 +36.738 +1 +37.2011 +1 +39.073 +1 +38.2927 +1 +39.5271 +1 +37.6023 +1 +39.4154 +1 +36.1045 +1 +37.0639 +1 +36.3169 +1 +38.7453 +1 +36.9798 +1 +37.6384 +1 +38.8409 +1 +39.2392 +1 +37.8129 +1 +37.1404 +1 +35.4815 +1 +36.2944 +1 +35.318 +1 +35.932 +1 +35.8721 +1 +37.0276 +1 +37.63 +1 +37.1448 +1 +35.9293 +1 +36.1835 +1 +36.1087 +1 +36.2661 +1 +37.3276 +1 +36.2997 +1 +36.6733 +1 +37.8587 +1 +38.437 +1 +37.683 +1 +37.6603 +1 +37.1272 +1 +38.681 +1 +36.2166 +1 +35.8946 +1 +36.801 +1 +37.3809 +1 +36.4884 +1 +34.6512 +1 +37.1496 +1 +37.3637 +1 +36.6019 +1 +37.3725 +1 +37.218 +1 +35.9517 +1 +34.8608 +1 +35.7223 +1 +36.644 +1 +36.2906 +1 +36.022 +1 +34.9164 +1 +36.835 +1 +37.3881 +1 +35.6884 +1 +36.8872 +1 +37.561 +1 +35.9557 +1 +38.1122 +1 +37.0327 +1 +35.3345 +1 +Cu2p +4. 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supervised machine learning framework based on artificial convolutional neural networks that is able to accurately perform automated quantitative analysis of the phases present in such XP spectra. + +# Usage +## Train from the command line +```console +user@box:~$ train --help +Usage: train [OPTIONS] + + Train a CNN on new data. + +Options: + --param-file TEXT The path to the training parameter file. [required] + --help Show this message and exit. + +```console +user@box:~$ predict --help +Usage: predict [OPTIONS] + + Predict using an existing classifier. + +Options: + --param-file TEXT The path to the parameter file for this experiment. + [required] + --clf-path TEXT The path to the existing classifier. [required] + --help Show this message and exit. diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/network/__init__.py b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/network/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/network/__pycache__/__init__.cpython-310.pyc b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/network/__pycache__/__init__.cpython-310.pyc new file mode 100644 index 0000000000000000000000000000000000000000..764aa11ceab1abc1d81f1150b2368a36a6c5dece Binary files /dev/null and b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/network/__pycache__/__init__.cpython-310.pyc differ diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/network/__pycache__/cli.cpython-310.pyc b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/network/__pycache__/cli.cpython-310.pyc new file mode 100644 index 0000000000000000000000000000000000000000..93ad81885053a52b016e903950c2db2b8dc045ac Binary files /dev/null and b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/network/__pycache__/cli.cpython-310.pyc differ diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/network/__pycache__/data_handling.cpython-310.pyc b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/network/__pycache__/data_handling.cpython-310.pyc new file mode 100644 index 0000000000000000000000000000000000000000..dcb6a0dfaea2f799abcfe6534f36a5653c8cfa0f Binary files /dev/null and b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/network/__pycache__/data_handling.cpython-310.pyc differ diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/network/__pycache__/optimization.cpython-310.pyc b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/network/__pycache__/optimization.cpython-310.pyc new file mode 100644 index 0000000000000000000000000000000000000000..cca4301d52859ba6212b8789c66a798fd04f75c3 Binary files /dev/null and b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/network/__pycache__/optimization.cpython-310.pyc differ diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/network/__pycache__/prepare_upload.cpython-310.pyc b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/network/__pycache__/prepare_upload.cpython-310.pyc new file mode 100644 index 0000000000000000000000000000000000000000..836c865dcb6a4c7ac882ff08352c7944a8f210c7 Binary files /dev/null and b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/network/__pycache__/prepare_upload.cpython-310.pyc differ diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/network/classifier.py b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/network/classifier.py new file mode 100644 index 0000000000000000000000000000000000000000..eff8165149253b0485f99ae9b3cb3c364facd789 --- /dev/null +++ b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/network/classifier.py @@ -0,0 +1,1029 @@ +# +# Copyright the xpsdeeplearning authors. +# +# This file is part of xpsdeeplearning. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. +# +""" +Main classifier for training and testing a Keras model. +""" + +import json +import os +from typing import Dict +import pickle +import inspect +from matplotlib import pyplot as plt +import numpy as np + +# Disable tf warnings +os.environ["TF_CPP_MIN_LOG_LEVEL"] = "3" + +import tensorflow as tf +from tensorflow.keras import backend as K +from tensorflow.keras.models import Model, load_model +from tensorflow.keras.utils import plot_model + +from xpsdeeplearning.network import models +from xpsdeeplearning.network.data_handling import DataHandler +from xpsdeeplearning.network.exp_logging import ExperimentLogging +from xpsdeeplearning.network.utils import WeightDistributions + + +class Classifier: + """Class for training and testing a Keras model.""" + + def __init__( + self, + time, + exp_name="", + task="regression", + intensity_only=True, + labels=None, + ): + """ + Initialize folder structure and an empty model. + + Parameters + ---------- + time : str + Time when the experiment is initiated. + exp_name : str, optional + Name of the experiment. Should include sufficient information + for distinguishing runs on different data on the same day. + The default is "". + task : str, optional + Task to perform. Either "classification", + "multi_class_detection or "regression". + The default is "regression". + intensity_only : boolean, optional + If True, then only the intensity scale is loaded into X. + If False, the intensity and the BE scale is loaded into X. + The default is True. + labels : list + List of strings of the labels of the XPS spectra. + Can also be loaded from file. + Example: + labels = ["Fe metal", "FeO", "Fe3O4", "Fe2O3"] + Can be empty if the labels are stored in the data file. + + Returns + ------- + None. + + """ + self.time = time + self.exp_name = exp_name + self.task = task + self.intensity_only = intensity_only + + self.model = Model() + + self.datahandler = DataHandler(intensity_only) + self.datahandler.labels = labels + if self.datahandler.labels: + self.datahandler.num_classes = len(self.datahandler.labels) + else: + self.datahandler.num_classes = 0 + + dir_name = self.time + "_" + self.exp_name + self.logging = ExperimentLogging(dir_name) + self.logging.make_dirs() + + self.logging.hyperparams = { + "time": self.time, + "exp_name": self.exp_name, + "task": self.task, + "intensity_only": self.intensity_only, + "epochs_trained": 0, + } + self.logging.save_hyperparams() + + self.model_summary = "" + + def load_data_preprocess( + self, + input_filepath, + no_of_examples, + train_test_split, + train_val_split, + select_random_subset=True, + shuffle=True, + ): + """ + Load the data. + + Utilizes load_data_preprocess method from DataHandler. + Stores all loading parameters in the + hyperparameters.json file. + + Parameters + ---------- + input_filepath : str + Filepath of the . + no_of_examples : int + Number of samples from the input file. + train_test_split : float + Split percentage between train+val and test set. + Typically ~ 0.2. + train_val_split : float + Split percentage between train and val set. + Typically ~ 0.2. + shuffle : bool + Whether or not the data should be shuffled randomly. + Default is True. + select_random_subset: bool + Whether or not a random subset of the data shall + be loaded. + Default is True. + shuffle : bool + Whether or not the data should be shuffled randomly. + Default is True. + + Returns + ------- + loaded_data : tuple + Return the output of the load_data_preprocess method + from DataHandler. + + """ + loaded_data = self.datahandler.load_data_preprocess( + input_filepath=input_filepath, + no_of_examples=no_of_examples, + train_test_split=train_test_split, + train_val_split=train_val_split, + shuffle=shuffle, + select_random_subset=select_random_subset, + ) + + energy_range = [ + np.min(self.datahandler.energies), + np.max(self.datahandler.energies), + np.round( + self.datahandler.energies[0] - self.datahandler.energies[1], + 2, + ), + ] + + data_params = { + "input_filepath": self.datahandler.input_filepath, + "train_test_split": self.datahandler.train_test_split, + "train_val_split": self.datahandler.train_val_split, + "labels": self.datahandler.labels, + "num_of_classes": self.datahandler.num_classes, + "no_of_examples": self.datahandler.no_of_examples, + "energy_range": energy_range, + "No. of training samples": str(self.datahandler.X_train.shape[0]), + "No. of validation samples": str(self.datahandler.X_val.shape[0]), + "No. of test samples": str(self.datahandler.X_test.shape[0]), + "Shape of each sample": str(self.datahandler.X_train.shape[1]) + + " features (X)" + + " + " + + str(self.datahandler.y_train.shape[1]) + + " labels (y)", + } + + self.logging.update_saved_hyperparams(data_params) + + return loaded_data + + def summary(self): + """ + Print a summary of the keras Model in self.model. + + Save the string value of the summary to the self.model_summary + attribute. + + Returns + ------- + None. + + """ + # Save model summary to a string + stringlist = [] + self.model.summary(print_fn=lambda x: stringlist.append(x)) + self.model_summary = "\n".join(stringlist) + + def save_and_print_model_image(self): + """ + Plot the model using the plot_model method from keras. + + Save the image to a file in the figure directory. + + Returns + ------- + None. + + """ + fig_file_name = os.path.join(self.logging.fig_dir, "model.png") + plot_model( + self.model, + to_file=fig_file_name, + rankdir="LR", + show_shapes=True, + show_layer_names=True, + ) + try: + model_plot = plt.imread(fig_file_name) + fig, axs = plt.subplots(figsize=(18, 2)) + axs.imshow(model_plot, interpolation="nearest") + plt.tight_layout() + plt.show() + except FileNotFoundError as exc: + raise FileNotFoundError( + "Model image could not be saved. Please install graphviz first." + ) from exc + + def train( + self, + epochs: int, + batch_size: int, + cb_parameters: Dict = {}, + checkpoint: bool = True, + early_stopping: bool = False, + tb_log: bool = False, + csv_log: bool = True, + hyperparam_log: bool = True, + verbose: int = 1, + new_learning_rate: float = None, + *args, + **kwargs, + ): + """ + Train the keras model. + + Implements various callbacks during + the training. Also checks the csv_log for previous training and + appends accordingly. + + Parameters + ---------- + epochs : int, optional + Number of epochs to be trained. The default is 200. + batch_size : int, optional + Batch size for stochastic optimization. + The default is 32. + cb_parameters: dict + Additional parameters to be passed to the keras Callbacks. + checkpoint : bool, optional + Determines if the model is saved when the val_loss is lowest. + The default is True. + early_stopping : bool, optional + If early_stopping, the training is stopped when the val_loss + increases for three straight epochs. + The default is False. + tb_log : bool, optional + Controls the logging in Tensorboard. + The default is False. + csv_log : bool, optional + If True, the data for each epoch is logged in a CSV file. + Needs to be True if later retraining is planned. + The default is True. + hyperparam_log : bool, optional + If True, the hyperparameters of the classifier are saved + in a CSV file. + Needs to be True if later retraining is planned. + The default is True. + verbose : int, optional + Controls the verbose parameter of the keras output. + If 1, a progress log bar is shown in the output. + The default is 1. + new_learning_rate : float, optional + In case of retraining, the learning rate of the optimizer can + be overwritten. + The default is None. + + Returns + ------- + self.logging.history: dict + Dictionary containing the training results for each epoch. + + """ + self.logging.hyperparams["batch_size"] = batch_size + # In case of refitting, get the new epoch start point. + epochs_trained = self.logging._count_epochs_trained() + + if new_learning_rate is not None: + # Overwrite the previus optimizer learning rate using the + # backend of keras. + K.set_value(self.model.optimizer.learning_rate, new_learning_rate) + print("New learning rate: " + str(K.eval(self.model.optimizer.lr))) + + # Activate callbacks in experiment logging. + self.logging.activate_cbs( + checkpoint=checkpoint, + early_stopping=early_stopping, + tb_log=tb_log, + csv_log=csv_log, + hyperparam_log=hyperparam_log, + **cb_parameters, + ) + + # Update json file with hyperparameters. + train_params = { + "model_summary": self.model_summary, + "epochs_trained": epochs_trained, + "batch_size": self.logging.hyperparams["batch_size"], + "loss": type(self.model.loss).__name__, + "optimizer": type(self.model.optimizer).__name__, + "learning_rate": str(K.eval(self.model.optimizer.lr)), + } + self.logging.update_saved_hyperparams(train_params) + + try: + # Train the model and store the previous and the new + # results in the history attribute. + training = self.model.fit( + self.datahandler.X_train, + self.datahandler.y_train, + validation_data=( + self.datahandler.X_val, + self.datahandler.y_val, + ), + epochs=epochs + epochs_trained, + batch_size=self.logging.hyperparams["batch_size"], + initial_epoch=epochs_trained, + verbose=verbose, + callbacks=self.logging.active_cbs, + *args, + **kwargs, + ) + + self.logging.last_training = training.history + self.logging.history = self.logging._get_total_history() + print("Training done!") + + except KeyboardInterrupt: + # Save the model and the history in case of interruption. + print("Training interrupted!") + if all( + checkpoint not in [type(cb).__name__ for cb in self.logging.active_cbs] + for checkpoint in ( + "ModelCheckpoint", + "CustomModelCheckpoint", + ) + ): + self.save_model() + self.logging.history = self.logging._get_total_history() + + epoch_param = {"epochs_trained": self.logging._count_epochs_trained()} + self.logging.update_saved_hyperparams(epoch_param) + + return self.logging.history + + def evaluate(self): + """ + Evaluate the Model on the test data. + + Returns + ------- + score: dict or float + If the accuracy is calculated, both the test loss and the + test accuracy are returned. If not, only the test loss + is returned. + """ + score = self.model.evaluate( + self.datahandler.X_test, + self.datahandler.y_test, + batch_size=self.logging.hyperparams.get("batch_size", 32), + verbose=True, + ) + print("Evaluation done! \n") + + try: + ( + self.datahandler.test_loss, + self.datahandler.test_accuracy, + ) = ( + score[0], + score[1], + ) + except TypeError: + self.datahandler.test_loss = score + + return score + + def predict(self, verbose=True): + """ + Predict the labels on both the train and tests sets. + + Parameters + ---------- + verbose : bool, optional + If True, show the progress bar during prediction. + The default is True. + + Returns + ------- + pred_train : ndarray + Array containing the predictions on the training set. + pred_test : ndarray + Array containing the predictions on the test set. + + """ + self.datahandler.pred_train = self.model.predict( + self.datahandler.X_train, verbose=verbose + ) + self.datahandler.pred_test = self.model.predict( + self.datahandler.X_test, verbose=verbose + ) + + if verbose: + print("Prediction done!") + + return self.datahandler.pred_train, self.datahandler.pred_test + + def predict_classes(self): + """ + Predict the labels of all spectra in the training/test sets. + + This is done by checking which class has the maximum associated + prediction value. + + Returns + ------- + pred_train_classes : ndarray + Array with the predicted classes on the training set. + pred_test_classes : ndarray + Array with the predicted classes on the test set. + + """ + if self.task == "regression": + print( + "Regression was chosen as task. " + "No prediction of classes possible!" + ) + return None + if self.task == "multi_class_detection": + self.datahandler.pred_train_classes = [] + self.datahandler.pred_test_classes = [] + + for pred in self.datahandler.pred_train: + arg_max = list(np.where(pred > 0.05)[0]) + classes = [self.datahandler.labels[arg] for arg in arg_max] + self.datahandler.pred_train_classes.append(classes) + + for pred in self.datahandler.pred_test: + arg_max = list(np.where(pred > 0.05)[0]) + classes = [self.datahandler.labels[arg] for arg in arg_max] + self.datahandler.pred_test_classes.append(classes) + + print("Class prediction done!") + + return ( + self.datahandler.pred_train_classes, + self.datahandler.pred_test_classes, + ) + + if self.task == "classification": + pred_train_classes = [] + pred_test_classes = [] + + for pred in self.datahandler.pred_train: + argmax_class = np.argmax(pred, axis=0) + pred_train_classes.append(self.datahandler.labels[argmax_class]) + + for pred in self.datahandler.pred_test: + argmax_class = np.argmax(pred, axis=0) + pred_test_classes.append(self.datahandler.labels[argmax_class]) + + self.datahandler.pred_train_classes = np.array(pred_train_classes).reshape( + -1, 1 + ) + self.datahandler.pred_test_classes = np.array(pred_test_classes).reshape( + -1, 1 + ) + + print("Class prediction done!") + + return ( + self.datahandler.pred_train_classes, + self.datahandler.pred_test_classes, + ) + return None + + def save_model(self): + """ + Save the model to the model directory. + + The model is saved both as a SavedModel object from Keras as + well as a JSON file containing the model parameters and the + weights serialized to HDF5. + + Returns + ------- + None. + + """ + model_file_name = os.path.join(self.logging.model_dir, "model.json") + weights_file_name = os.path.join(self.logging.model_dir, "weights.h5") + + model_json = self.model.to_json() + with open(model_file_name, "w", encoding="utf-8") as json_file: + json_file.write(model_json) + # serialize weights to HDF5 + self.model.save_weights(weights_file_name) + self.model.save(self.logging.model_dir) + + print("Saved model to disk.") + + def load_model(self, model_path=None, drop_last_layers=None, compile_model=True): + """ + Reload the model from file. + + Parameters + ---------- + model_path : str, optional + If model_path != None, then the model is loaded from a + filepath. + If None, the model is loaded from self.logging.model_dir. + The default is None. + drop_last_layers : int, optional + No. of layers to be dropped during the loading. Helpful for + transfer learning. + The default is None. + compile_model: bool, optional + Whether to compile the model after loading, using the + saved optimizer and loss. + + Returns + ------- + None. + + """ + self.model = Model() + if model_path is not None: + file_name = model_path + else: + file_name = self.logging.model_dir + + # Add the current model to the custom_objects dict. This is + # done to ensure the load_model method from Keras works + # properly. + custom_objects = {} + custom_objects[str(type(self.model).__name__)] = self.model.__class__ + for _, obj in inspect.getmembers(models): + if inspect.isclass(obj): + if obj.__module__.startswith("xpsdeeplearning.network.models"): + custom_objects[obj.__module__ + "." + obj.__name__] = obj + + # Load from file. + loaded_model = load_model(file_name, custom_objects=custom_objects) + optimizer = loaded_model.optimizer + loss = loaded_model.loss + metrics = [ + metric.name for metric in loaded_model.metrics if metric.name != "loss" + ] + + # Instantiate a new EmptyModel and implement it with the loaded + # parameters. Needed for dropping the layers while keeping all + # parameters. + self.model = models.EmptyModel( + inputs=loaded_model.input, + outputs=loaded_model.layers[-1].output, + inputshape=self.datahandler.input_shape, + num_classes=self.datahandler.num_classes, + no_of_inputs=loaded_model._serialized_attributes["metadata"]["config"][ + "no_of_inputs" + ], + name="Loaded_Model", + ) + + print("Loaded model from disk.") + + if drop_last_layers is not None: + # Remove the last layers and stored the other layers in a + # new EmptyModel object. + no_of_drop_layers = drop_last_layers + 1 + + new_model = models.EmptyModel( + inputs=self.model.input, + outputs=self.model.layers[-no_of_drop_layers].output, + inputshape=self.datahandler.input_shape, + num_classes=self.datahandler.num_classes, + no_of_inputs=self.model.no_of_inputs, + name="Changed_Model", + ) + + self.model = new_model + + if drop_last_layers == 0: + print("No layers were dropped.\n") + + elif drop_last_layers == 1: + print("The last layer was dropped.\n") + + else: + print( + "The last {} layers were dropped.\n".format(str(drop_last_layers)) + ) + + if compile_model: + self.model.compile(optimizer=optimizer, loss=loss, metrics=metrics) + + def plot_spectra_by_indices(self, indices, dataset="train", with_prediction=False): + """ + Plot XPS spectra out of one of the data set by indices. + + The labels and additional information are shown as texts on the + plots. + Utilizes the method of the same name in DataHandler. + + Parameters + ---------- + no_of_spectra : int + No. of plots to create. + dataset : str, optional + Either "train", "val", or "test". + The default is "train". + with_prediction : bool, optional + If True, information about the predicted values are also + shown in the plot. + The default is False. + + Returns + ------- + None. + + """ + no_of_spectra = len(indices) + + if with_prediction: + try: + self.datahandler.plot_spectra( + no_of_spectra=no_of_spectra, + dataset=dataset, + indices=indices, + with_prediction=True, + ) + + except AttributeError: + self.datahandler.calculate_losses(self.model.loss) + self.datahandler.plot_spectra( + no_of_spectra=no_of_spectra, + dataset=dataset, + indices=indices, + with_prediction=True, + ) + else: + self.datahandler.plot_spectra( + no_of_spectra=no_of_spectra, + dataset=dataset, + indices=indices, + with_prediction=False, + ) + + def plot_random(self, no_of_spectra, dataset="train", with_prediction=False): + """ + Plot random XPS spectra out of one of the data set. + + The labels and additional information are shown as texts on the + plots. + Utilizes the method of the same name in DataHandler. + + Parameters + ---------- + no_of_spectra : int + No. of plots to create. + dataset : str, optional + Either "train", "val", or "test". + The default is "train". + with_prediction : bool, optional + If True, information about the predicted values are also + shown in the plot. + The default is False. + + Returns + ------- + None. + + """ + if with_prediction: + try: + self.datahandler.plot_random( + no_of_spectra, dataset, with_prediction=True + ) + except AttributeError: + self.datahandler.calculate_losses(self.model.loss) + self.datahandler.plot_random( + no_of_spectra, dataset, with_prediction=True + ) + else: + self.datahandler.plot_random(no_of_spectra, dataset, with_prediction) + + def show_worst_predictions(self, no_of_spectra, kind="all", threshold=0.0): + """ + Plot the spectra with the highest losses. + + Accepts a threshold parameter. If a threshold other than 0 is + given, the spectra with losses right above this threshold are + plotted. + Utilizes the method of the same name in DataHandler. + + Parameters + ---------- + no_of_spectra : int + No. of spectra to plot. + kind : str, optional + Choice of sub set in test data. + "all": all test data. + "single": only test data with single species. + "linear_comb": only test data with linear combination + of species. + The default is "all". + threshold : float + Threshold value for loss. + + Returns + ------- + None. + + """ + try: + self.datahandler.show_worst_predictions(no_of_spectra, kind, threshold) + except AttributeError: + self.datahandler.calculate_losses(self.model.loss) + self.datahandler.show_worst_predictions(no_of_spectra, kind, threshold) + + def show_wrong_classification(self): + """ + Plot all spectra in the test data with a wrong prediction. + + Utilizes the method of the same name in DataHandler. + + Returns + ------- + None. + + """ + self.datahandler.show_wrong_classification() + + def plot_class_distribution(self): + """ + Plot the class distribution of the data. + + Returns + ------- + None. + + """ + self.datahandler.class_distribution.plot(self.datahandler.labels) + + def plot_weight_distribution(self, kind="posterior", to_file=True): + """ + Plot weight distribution of Bayesian layers. + + Parameters + ---------- + kind : str, optional + "prior" or "posterior". The default is "posterior". + to_file : bool, optional + If True, the plot is saved to file. The default is True. + + Returns + ------- + None. + + """ + bayesian_layers = [ + layer + for layer in self.model.layers + if ("Flipout" or "Reparameterization") in str(layer.__class__) + ] + + weight_dist = WeightDistributions(bayesian_layers, fig_dir=self.logging.fig_dir) + + if kind == "prior": + fig = weight_dist.plot_weight_priors(to_file=to_file) + elif kind == "posterior": + fig = weight_dist.plot_weight_posteriors(to_file=to_file) + + if to_file: + epoch = self.logging.hyperparams["epochs_trained"] + + filename = os.path.join( + self.logging.fig_dir, + f"weights_{kind}_after_epoch_{epoch}.png", + ) + + fig.savefig(filename) + print("Saved to {}".format(filename)) + + def predict_probabilistic(self, dataset="test", no_of_predictions=100, verbose=0): + """ + Run probabilistic prediction (i.e., run predictions multiple + times and store mean and std). + + Parameters + ---------- + dataset : str + Either "train", "val", or "test". + The default is "train". + no_of_predictions : int, optional + Number of predictions to run. The default is 100. + verbose : int, optional + Verbosity of keras prediction. The default is 0. + + Returns + ------- + prob_pred : np.ndarray + Probabilistic predicitions in the shape, + (no_of_predictions, no_of labels, 1). + + """ + X, _ = self.datahandler._select_dataset(dataset_name=dataset) + + prob_pred = np.array( + [self.model.predict(X, verbose=verbose) for i in range(no_of_predictions)] + ).transpose(1, 0, 2) + + if dataset == "train": + self.datahandler.prob_pred_train = prob_pred + self.datahandler.pred_train = np.mean(prob_pred, axis=1) + + elif dataset == "test": + self.datahandler.prob_pred_test = prob_pred + self.datahandler.pred_test = np.mean(prob_pred, axis=1) + + return prob_pred + + def plot_prob_predictions( + self, dataset="test", kind="random", no_of_spectra=10, to_file=True + ): + """ + Generate a plot with the probabilistic predictions. + + Parameters + ---------- + dataset : str + Either "train", "val", or "test". + The default is "train". + kind : str, optional + One of "random", "min", "max" + Selects subsets of probabilistic predictions + "random": random probabilistic predictions", + "min": probabilistic predictions with lowest std", + "max": probabilistic predictions with highest std", + The default is "random". + no_of_spectra : int, optional + No. of spectra for which to create plot of + probabilistic predictions. The default is 10. + to_file : bool, optional + If True, the plot is stored as a file. The default is True. + + Returns + ------- + None. + + """ + if not hasattr(self.datahandler, f"prob_pred_{dataset}"): + prob_preds = self.predict_probabilistic( + dataset=dataset, no_of_predictions=500 + ) + else: + prob_preds = getattr(self.datahandler, f"prob_pred_{dataset}") + + filenames = { + "random": "random_probabilistic_predictions", + "min": "probabilistic_predictions_with_lowest_std", + "max": "probabilistic_predictions_with_highest_std", + } + + indices = self.datahandler._select_prob_predictions( + kind=kind, + prob_preds=prob_preds, + dataset=dataset, + no_of_spectra=no_of_spectra, + ) + + filename = filenames[kind] + + fig = self.datahandler.plot_prob_predictions( + prob_preds=prob_preds, + indices=indices, + dataset=dataset, + no_of_spectra=no_of_spectra, + ) + + if to_file: + epoch = self.logging.hyperparams["epochs_trained"] + + filepath = os.path.join( + self.logging.fig_dir, f"{filename}_after_epoch{epoch}.png" + ) + + fig.savefig(filepath) + print("Saved to {}".format(filepath)) + + def pickle_results(self): + """ + Pickle and save all outputs. + + Returns + ------- + None. + + """ + filename = os.path.join(self.logging.log_dir, "results.pkl") + + key_list = [ + "y_train", + "y_test", + "pred_train", + "pred_test", + "test_loss", + "class_distribution", + "prob_pred_train", + "prob_pred_test", + ] + if self.task != "regression": + key_list.extend( + [ + "test_accuracy", + "pred_train_classes", + "pred_test_classes", + ] + ) + + pickle_data = {} + for key in key_list: + try: + if key == "class_distribution": + try: + class_dist = getattr(self.datahandler, key) + pickle_data[key] = class_dist.cd + except AttributeError: + print(f"DataHandler object has no attribute {key}.") + else: + try: + pickle_data[key] = getattr(self.datahandler, key) + except AttributeError: + print(f"DataHandler object has no attribute {key}.") + except KeyError: + pass + + with open(filename, "wb") as pickle_file: + pickle.dump( + pickle_data, + pickle_file, + protocol=pickle.HIGHEST_PROTOCOL, + ) + + print("Saved results to file.") + + def purge_history(self): + """Remove existing training history from logging.""" + self.logging._purge_history() + print("Training history was deleted.") + + +def restore_clf_from_logs(runpath): + """ + Restore a Classifier object. + + The classifier is created from the logs saved in a previous + experiment. + + Parameters + ---------- + runpath : str + Path where the files from a previous experiment are located. + + Returns + ------- + clf : Classifier + Classifier object. + + """ + hyperparam_file_name = os.path.join(runpath, "logs", "hyperparameters.json") + + with open(hyperparam_file_name, "r") as json_file: + hyperparams = json.load(json_file) + exp_name = hyperparams["exp_name"] + time = hyperparams["time"] + task = hyperparams["task"] + intensity_only = hyperparams["intensity_only"] + + clf = Classifier( + time=time, + exp_name=exp_name, + task=task, + intensity_only=intensity_only, + ) + clf.logging.hyperparams = hyperparams + clf.logging.history = clf.logging._get_total_history() + clf.logging.save_hyperparams() + + print("Recovered classifier from file.") + + return clf diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/network/exp_logging.py b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/network/exp_logging.py new file mode 100644 index 0000000000000000000000000000000000000000..45c2deb9152918ebad41fee2eafac22344efbc58 --- /dev/null +++ b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/network/exp_logging.py @@ -0,0 +1,469 @@ +# +# Copyright the xpsdeeplearning authors. +# +# This file is part of xpsdeeplearning. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. +# +""" +Logging for training and testing a Keras model. +""" + +import os +import json +import csv +import shutil + +import tensorflow as tf +from tensorflow.keras import callbacks + + +class ExperimentLogging: + """Class for logigng during an experiment in tensorflow.""" + + def __init__(self, dir_name): + """ + Initialize folder structure and keras Callbacks. + + Parameters + ---------- + dir_name : str + Name of the folders to create. + + Returns + ------- + None. + + """ + self.root_dir = os.path.join(*[os.getcwd(), "runs", dir_name]) + + self.model_dir = os.path.join(self.root_dir, "model") + self.log_dir = os.path.join(self.root_dir, "logs") + self.fig_dir = os.path.join(self.root_dir, "figures") + + ### Callbacks ### + self.active_cbs = [] + + # Save the model if a new best validation_loss is achieved. + model_file_path = self.model_dir + self.checkpoint_callback = CustomModelCheckpoint( + filepath=model_file_path, + monitor="val_loss", + verbose=0, + save_best_only=True, + save_weights_only=False, + mode="auto", + save_freq="epoch", + ) + + # Stop the training if the validation loss increases for + # three epochs. + self.es_callback = callbacks.EarlyStopping( + monitor="val_loss", + min_delta=0, + patience=20, + verbose=True, + mode="auto", + baseline=None, + restore_best_weights=True, + ) + + # Log all training data in a format suitable + # for TensorBoard anaylsis. + self.tb_callback = callbacks.TensorBoard( + log_dir=self.log_dir, + histogram_freq=1, + write_graph=True, + write_images=False, + profile_batch=0, + ) + + # Log the results of each epoch in a csv file. + csv_file = os.path.join(self.log_dir, "log.csv") + self.csv_callback = callbacks.CSVLogger( + filename=csv_file, separator=",", append=True + ) + + # Update saved hyperparameters JSON file. + self.hp_callback = HyperParamCallback(self) + + def make_dirs(self): + """ + Make folder structure unless it already exists. + + Ensure that the folders are properly created. + + Returns + ------- + None. + + """ + model_split = str(self.model_dir.split("runs")[1]) + log_split = str(self.log_dir.split("runs")[1]) + fig_split = str(self.fig_dir.split("runs")[1]) + + if os.path.isdir(self.model_dir) is False: + os.makedirs(self.model_dir) + if os.path.isdir(self.model_dir): + print("Model folder created at " + model_split) + else: + print("Model folder was already at " + model_split) + + if os.path.isdir(self.log_dir) is False: + os.makedirs(self.log_dir) + if os.path.isdir(self.log_dir): + print("Logs folder created at " + log_split) + else: + print("Logs folder was already at " + log_split) + + if os.path.isdir(self.fig_dir) is False: + os.makedirs(self.fig_dir) + if os.path.isdir(self.fig_dir): + print("Figures folder created at " + fig_split) + else: + print("Figures folder was already at " + fig_split) + + def activate_cbs( + self, + checkpoint=True, + early_stopping=False, + tb_log=False, + csv_log=True, + hyperparam_log=True, + **cb_kwargs, + ): + """ + Activate the callbacks and store the active ones in a list. + + Method to be used before training. + + Parameters + ---------- + checkpoint : boolean, optional + Saving of best model during training. + Should always be active + The default is True. + early_stopping : boolean, optional + Implements early stopping. + The default is False. + tb_log : boolean, optional + Initiates TensorBoard logging. The default is False. + csv_log : boolean, optional + Saving of history to CSV. + Should always be active. + The default is True. + hyperparam_log : boolean, optional + Saving of hyperparameters to JSON. + Should always be active. + The default is True. + **cb_kwargs: dict + Kwargs to pass to the callbacks. + + Returns + ------- + None. + + """ + self.active_cbs = [] + + if checkpoint: + self.active_cbs.append(self.checkpoint_callback) + if early_stopping: + if "es_patience" in cb_kwargs.keys(): + self.es_callback.patience = cb_kwargs["es_patience"] + self.active_cbs.append(self.es_callback) + if tb_log: + self.active_cbs.append(self.tb_callback) + if csv_log: + self.active_cbs.append(self.csv_callback) + if hyperparam_log: + self.active_cbs.append(self.hp_callback) + + def _count_epochs_trained(self): + """ + Count the numbers of previously trained epochs. + + Seaches the csv log file. + + Returns + ------- + epochs : int + No. of epochs for which the model was trained. + + """ + csv_file = os.path.join(self.log_dir, "log.csv") + epochs = 0 + + try: + with open(csv_file, newline="") as csvfile: + reader = csv.DictReader(csvfile) + for _ in reader: + epochs += 1 + except FileNotFoundError: + pass + + return epochs + + def _get_total_history(self): + """ + Load the previous training history from the CSV log file. + + Useful for retraining. + + Returns + ------- + history : dict + Dictionary containing the previous training history. + + """ + csv_file = os.path.join(self.log_dir, "log.csv") + + history = {} + try: + with open(csv_file, newline="") as csvfile: + reader = csv.DictReader(csvfile) + for row in reader: + for key, item in row.items(): + if key not in history.keys(): + history[key] = [] + history[key].append(float(item)) + except FileNotFoundError: + pass + + return history + + def _purge_history(self): + """ + Deletes the training history. + Useful for resetting the classifier. + """ + try: + del (self.history, self.last_training) + except AttributeError: + pass + + self.update_saved_hyperparams({"epochs_trained": 0}) + + for root, _, files in os.walk(self.log_dir): + if root != self.log_dir: + shutil.rmtree(root) + else: + for name in files: + if name != "hyperparameters.json": + os.unlink(os.path.join(root, name)) + + def save_hyperparams(self): + """ + Save all saved hyperparameters to a JSON file in the log_dir. + + Returns + ------- + None. + + """ + hyperparam_file_name = os.path.join(self.log_dir, "hyperparameters.json") + + with open(hyperparam_file_name, "w", encoding="utf-8") as json_file: + json.dump( + self.hyperparams, + json_file, + ensure_ascii=False, + indent=4, + ) + + def update_saved_hyperparams(self, new_params): + """ + Update already saved hyperparameters with data from a new dict. + + Parameters + ---------- + new_params : dict + Dictionary with new hyperparameters. + + Returns + ------- + None. + + """ + for key in new_params: + self.hyperparams[key] = new_params[key] + self.save_hyperparams() + + +class HyperParamCallback(callbacks.Callback): + """A keras Callback saves the hyperparameter in a logging object.""" + + def __init__(self, logging): + """ + Initiate the logging object. + + Parameters + ---------- + logging : ExperimentLogging + Logging object with hyperparameter dictionary. + + Returns + ------- + None. + + """ + self.logging = logging + + def on_epoch_end(self, epoch, logs=None): + """ + Update the epochs_trained parameter in the logging. + + Parameters + ---------- + epoch : int + Index of epoch. + logs : dict, optional + Dict, metric results for this training epoch, and for the + validation epoch if validation is performed. + + Returns + ------- + None. + + """ + epoch_param = {"epochs_trained": self.logging._count_epochs_trained()} + self.logging.update_saved_hyperparams(epoch_param) + + +class CustomModelCheckpoint(callbacks.ModelCheckpoint): + """Extends the ModelCheckpoint class from Keras.""" + + def _save_model(self, epoch, batch, logs): + """ + Saves the model. + + Saves the model to JSON and the weights to HDF5 as well. + + Parameters + ---------- + epoch: the epoch this iteration is in. + batch: the batch this iteration is in. `None` if the `save_freq` + is set to `epoch` + logs: the `logs` dict passed in to `on_batch_end` or + `on_epoch_end`. + """ + from tensorflow.python.keras.utils import tf_utils + from tensorflow.python.platform import tf_logging as logging + + logs = logs or {} + + if ( + isinstance(self.save_freq, int) + or self.epochs_since_last_save >= self.period + ): + # Block only when saving interval is reached. + logs = tf_utils.sync_to_numpy_or_python_type(logs) + self.epochs_since_last_save = 0 + filepath = self._get_file_path(epoch, batch, logs) + + try: + if self.save_best_only: + current = logs.get(self.monitor) + if current is None: + logging.warning( + "Can save best model only with %s available, skipping.", + self.monitor, + ) + else: + if self.monitor_op(current, self.best): + if self.verbose > 0: + print( + "\nEpoch %05d: %s improved from %0.5f to %0.5f," + " saving model to %s" + % ( + epoch + 1, + self.monitor, + self.best, + current, + filepath, + ) + ) + self.best = current + if self.save_weights_only: + self.model.save_weights( + filepath, + overwrite=True, + options=self._options, + ) + else: + with open( + os.path.join(filepath, "model.json"), + "w", + encoding="utf-8", + ) as json_file: + json_file.write(self.model.to_json()) + self.model.save_weights( + os.path.join(filepath, "weights.h5") + ) + self.model.save( + filepath, + overwrite=True, + options=self._options, + ) + else: + if self.verbose > 0: + print( + "\nEpoch %05d: %s did not improve from %0.5f" + % ( + epoch + 1, + self.monitor, + self.best, + ) + ) + else: + if self.verbose > 0: + print( + "\nEpoch %05d: saving model to %s" % (epoch + 1, filepath) + ) + if self.save_weights_only: + self.model.save_weights( + filepath, + overwrite=True, + options=self._options, + ) + else: + with open( + os.path.join(filepath, "model.json"), + "w", + encoding="utf-8", + ) as json_file: + json_file.write(self.model.to_json()) + self.model.save_weights(os.path.join(filepath, "weights.h5")) + self.model.save( + filepath, + overwrite=True, + options=self._options, + ) + + self._maybe_remove_file() + except IsADirectoryError as exc: # h5py 3.x + raise IOError( + "Please specify a non-directory filepath for " + "ModelCheckpoint. Filepath used is an existing " + f"directory: {filepath}" + ) from exc + except IOError as exc: # h5py 2.x + # `e.errno` appears to be `None` so checking the content of `e.args[0]`. + if "is a directory" in str(exc.args[0]).lower(): + raise IOError( + "Please specify a non-directory filepath for " + "ModelCheckpoint. Filepath used is an existing " + f"directory: f{filepath}" + ) from exc + # Re-throw the error for any other causes. + raise exc diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/network/optimization.py b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/network/optimization.py new file mode 100644 index 0000000000000000000000000000000000000000..b853f4bad17f331a5bb5aeaab7cf29855c846638 --- /dev/null +++ b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/network/optimization.py @@ -0,0 +1,1137 @@ +# +# Copyright the xpsdeeplearning authors. +# +# This file is part of xpsdeeplearning. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. +# +""" +Hyperoptimation of keras models using Talos. +""" + +import os + +import numpy as np +import pandas as pd +import seaborn as sns +import talos +from matplotlib import pyplot as plt +from matplotlib import ticker + +from xpsdeeplearning.network import classifier + + +class Hyperoptimization: + """Optimization of the Keras hyperparameters of a using Talos.""" + + def __init__(self, time, exp_name): + """ + Initialize empty scans list and DataFrame. + + Parameters + ---------- + time : str + Time of experiment start. + exp_name : str + Name of the experimental run. + + Returns + ------- + None. + + """ + self.time = time + self.exp_name = exp_name + + root_dir = os.getcwd() + self.dir_name = self.time + "_" + self.exp_name + self.test_dir = os.path.join(*[root_dir, "runs", self.dir_name, "param_tests"]) + + self.scans = [] + self.full_data = pd.DataFrame() + self.best_params = {} + self.analyzer = None + self.all_weights: np.ndarray = np.array([]) + self.fig_dir: str = "" + + if os.path.isdir(self.test_dir) is False: + os.makedirs(self.test_dir) + if os.path.isdir(self.test_dir): + print("Test folder created at " + str(self.test_dir.split(root_dir)[1])) + else: + print("Test folder was already at " + str(self.test_dir.split(root_dir)[1])) + + self.save_full_data() + + def initialize_clf(self, task="regression", intensity_only=True): + """ + Initialize a Classifier object. + + Parameters + ---------- + label_values : list + List of strings of the labels of the XPS spectra. + Example: + label_values = ["Fe metal", "FeO", "Fe3O4", "Fe2O3"] + + Returns + ------- + None. + + """ + self.clf = classifier.Classifier( + time=self.time, + exp_name=self.exp_name, + task=task, + intensity_only=intensity_only, + ) + + self.fig_dir = self.clf.logging.fig_dir + + def hyper_opt(self, x_train, y_train, x_val, y_val, params): + """ + Instantiate, compile and call model. + + Used in the Talos Scan. + + Parameters + ---------- + x_train : sequence of array_like + 3d array, or a list of arrays with features for the + prediction task. + y_train : ndarray + 2d array, or a list of arrays with labels for the + prediction task. + x_val : sequence of array_like + 3d array, or a list of arrays with features for the + validation. + y_val : ndarray + 2d array, or a list of arrays with labels for the + validation. + params : dict + Dictionary containing all parameters that should be tested + in the Talos Scan, a subset of which will be selected at + random for training and evaluation. + For example: + p = {"lr": (0.5, 5, 10), + "first_neuron":[4, 8, 16, 32, 64], + "hidden_layers":[0, 1, 2]}. + Need to know the model architecture beforehand. + + Returns + ------- + out : tf.keras.callbacks.History + Training history object from Keras. + model : tensorflow.keras.models.Model + Keras model. + + """ + model_class = type(self.clf.model) + model = model_class( + self.clf.datahandler.input_shape, + self.clf.datahandler.num_classes, + params, + ) + model.compile( + loss=params["loss_function"](), + optimizer=params["optimizer"](params["learning_rate"]), + ) + + out = model.fit( + x=x_train, + y=y_train, + validation_data=(x_val, y_val), + epochs=params["epochs"], + batch_size=params["batch_size"], + verbose=0, + ) + + return out, model + + def scan_parameter_space(self, params, **kwargs): + """ + Scan the parameter space provided in the params dictionary. + + Keywords can be used to limit the search space. + + Parameters + ---------- + params : dict + Parameter space to be scanned. + **kwargs : str + Limiter arguments in Talos (see Talos doc), e.g. + "fraction_limit", "round_limit", "time_limit" + + Returns + ------- + None. + + """ + # Restore all previous scans to the scan list. + self.scans = self.restore_previous_scans() + + # Calculate the number of the scan according to the files + # already in the test directory. + filenames = next(os.walk(self.test_dir))[2] + number = 0 + for filename in filenames: + if filename.startswith("test_log") and filename.endswith(".pkl"): + number += 1 + + # Initialize Scan object (based on talos.Scan) + # start runtime + + scan = Scan( + x=self.clf.datahandler.X_train, + y=self.clf.datahandler.y_train, + params=params, + model=self.hyper_opt, + experiment_name=self.dir_name, + x_val=self.clf.datahandler.X_val, + y_val=self.clf.datahandler.y_val, + val_split=0, + reduction_metric="val_loss", + minimize_loss=True, + number=number, + **kwargs, + ) + self.scans.append(scan) + + try: + talos.scan.scan_run.scan_run(scan) + print(("\n Parameter space was scanned. " + "Training log was saved.")) + + except KeyboardInterrupt: + # In case of interruption, still finish the scan round. + scan.interrupt() + print( + ( + "\n Scan was interrupted! " + + "Training log was saved until round {0}." + ).format(scan.data.shape[0]) + ) + + scan.deploy() + + # Combine the new data with the previous results. + self.full_data = self.combine_results() + # Save the full data to pickle and csv files. + self.save_full_data() + # Store the saved_weights from all scans. + self.all_weights = self._get_all_weights() + + def restore_previous_scans(self): + """ + Create a list of RestoredScan objects. + + This is used to restore information about previous results + on this data set. + + Returns + ------- + scans : list + Restored Scans. + + """ + scans = [] + filenames = [ + filename + for filename in next(os.walk(self.test_dir))[2] + if (filename.startswith("test_log") and filename.endswith("pkl")) + ] + + for filename in filenames: + scan_number = int(filename.split(".")[0][-1]) + restored_scan = RestoredScan(self.test_dir, scan_number) + scans.append(restored_scan) + + if not scans: + print("There were no previous scans.") + + return scans + + def combine_results(self): + """ + Combine the results from all scans in the self.scans list. + + Return a DataFrame containing all results. + + Returns + ------- + full_data : pandas.DataFrame + A Dataframe containing the results from all scan objects. + + """ + filenames = next(os.walk(self.test_dir))[2] + full_data = pd.DataFrame() + for filename in filenames: + if filename.startswith("test_log") and filename.endswith("pkl"): + results_file = os.path.join(self.test_dir, filename) + new_df = pd.read_pickle(results_file) + full_data = pd.concat([full_data, new_df], ignore_index=True) + + return full_data + + def save_full_data(self): + """ + Save the full data to CSV and pickle files. + + Returns + ------- + None. + + """ + new_csv_filepath = os.path.join(self.test_dir, "all_tests.csv") + new_pkl_filepath = os.path.join(self.test_dir, "all_tests.pkl") + + np.savetxt(new_csv_filepath, self.full_data, fmt="%s", delimiter=",") + + self.full_data.to_pickle(new_pkl_filepath) + + def _get_all_weights(self): + """ + Combine the weights from all scans into one numpy array. + + Returns + ------- + array + Concatenated weights of all scans. + + """ + weights = [scan.saved_weights for scan in self.scans] + + return np.concatenate(weights) + + def initialize_analyzer(self): + """ + Initialize an analyzer object using the full_data DataFrame. + + Returns + ------- + None. + + """ + try: + df = self.full_data.drop( + ["start", "end", "duration"], axis=1, inplace=False + ) + except KeyError: + df = self.full_data + + self.analyzer = Analysis(df) + + def get_best_params(self, metric): + """ + Get the best params for a certain metric. + + Exploits the Analyzer object. + + Parameters + ---------- + metric : str + Metric to evaluate. Typically "val_acc" or "val_loss". + + Returns + ------- + dict + Dictionary containing the best parameters across all scans. + + """ + best_round = self.analyzer._get_best_round(metric) + self.best_params = self.analyzer._get_params_from_id(best_round) + + return self.best_params + + def load_model_from_scans(self, best=False, model_id=None, metric="val_loss"): + """ + Reload a model from all scans. + + Either the best model or a model from an ID is loaded. + + Parameters + ---------- + best : bool, optional + If True, load the best model (by the given metric). + The default is False. + model_id : int, optional + ID of the model. Only if best == False. + The default is None. + metric : str, optional + If best, the metric for which to choose the best model. + The default is "val_loss". + + Returns + ------- + None. + + """ + if best is True or model_id is None: + model_id = self.analyzer._get_best_round(metric) + + params = self.analyzer._get_params_from_id(model_id) + model_class = type(self.clf.model) + self.clf.model = model_class( + self.clf.datahandler.input_shape, + self.clf.datahandler.num_classes, + params, + ) + self.clf.model.compile( + loss=params["loss_function"](), + optimizer=params["optimizer"](params["learning_rate"]), + ) + + self.clf.model._name = "Model_{0}".format(model_id) + self.clf.model.set_weights(self.all_weights[model_id]) + + +class Scan(talos.Scan): + """Class for performing a scan of the parameter space.""" + + def __init__( + self, + x, + y, + params, + model, + experiment_name, + x_val=None, + y_val=None, + val_split=0.3, + random_method="uniform_mersenne", + seed=None, + performance_target=None, + fraction_limit=None, + round_limit=None, + time_limit=None, + boolean_limit=None, + reduction_method=None, + reduction_interval=50, + reduction_window=20, + reduction_threshold=0.2, + reduction_metric="val_loss", + minimize_loss=True, + disable_progress_bar=False, + print_params=True, + clear_session=True, + save_weights=True, + number=0, + ): + """ + Overwrite __init__ method taken from talos.Scan. + + In comparison to original talos.Scan, scan_round is + not run on implementation (see talos docs), + """ + super().__init__( + x=x, + y=y, + params=params, + model=model, + experiment_name=experiment_name, + x_val=x_val, + y_val=y_val, + val_split=val_split, + random_method=random_method, + seed=seed, + performance_target=performance_target, + fraction_limit=fraction_limit, + round_limit=round_limit, + time_limit=time_limit, + boolean_limit=boolean_limit, + reduction_method=reduction_method, + reduction_interval=reduction_interval, + reduction_window=reduction_window, + reduction_threshold=reduction_threshold, + reduction_metric=reduction_metric, + minimize_loss=minimize_loss, + disable_progress_bar=disable_progress_bar, + print_params=print_params, + clear_session=clear_session, + save_weights=save_weights, + number=number, + ) + self.round_params = None + + def deploy(self): + """ + Save all relevant information from the Scan object. + + Method very similar to the Deploy class of Talos. + Saves all details, the model, information about the rounds + and the weights to different files. Needed for restoring of + scans. + + Parameters + ---------- + test_dir : str + Directory where the scan is stored. + + Returns + ------- + None. + + """ + scan_folder = "scan" + str(self.number) + scan_dir = os.path.join(self.experiment_dir, scan_folder) + if os.path.isdir(scan_dir) is False: + os.makedirs(scan_dir) + + detail_file = os.path.join(scan_dir, "details.txt") + param_file = os.path.join(scan_dir, "params") + weights_file = os.path.join(scan_dir, "saved_weights") + round_file = os.path.join(scan_dir, "round_log.csv") + model_file = os.path.join(scan_dir, "saved_models.txt") + + # Save information about the details of the scan. + self.details.to_csv(detail_file) + # Save all parameters. + np.save(param_file, self.params) + # Save the weights of each round in array format. + np.save(weights_file, self.saved_weights) + + # Save information about the round history. + with open(round_file, "w") as roundfile: + round_data = pd.DataFrame() + round_data["loss"] = self.learning_entropy.loss + round_data["start"] = self.round_times.start + round_data["end"] = self.round_times.end + round_data["duration"] = self.round_times.duration + round_data["round_history"] = self.round_history + round_data.to_csv(roundfile) + + # Save a list of the model parameters used in each round. + with open(model_file, "w") as modelfile: + for listitem in self.saved_models: + modelfile.write("%s\n" % listitem) + + print("Data was saved to scan archive.") + + def interrupt(self): + """Catch an interruption and still save the data.""" + self.round_params = self.param_object.round_parameters() + + talos.scan.scan_round.scan_round(self) + + self.pbar.close() + + talos.logging.logging_finish.logging_finish(self) + talos.scan.scan_finish.scan_finish(self) + + +class RestoredScan: + """Class for restoring information about previous scans.""" + + def __init__(self, folder, number): + """ + Load all data from a previous scan. + + This class is to be used if the hyperparamter scan had to + be abandoned, but shall be continued in a new Scan object. + + Note: It is not possible (yet) to run the scan in this class, + this class is only a container for the results from a previous + scan. + + Parameters + ---------- + folder : str + Directory of the stored scans. + number : int + Number of the scan to load. Will search the filenames in + the folder directory for this number. + + Returns + ------- + None. + + """ + self.number = number + scan_folder = "scan" + str(self.number) + scan_dir = os.path.join(folder, scan_folder) + detail_file = os.path.join(scan_dir, "details.txt") + weights_file = os.path.join(scan_dir, "saved_weights.npy") + round_file = os.path.join(scan_dir, "round_log.csv") + model_file = os.path.join(scan_dir, "saved_models.txt") + + self.details = pd.read_csv(detail_file, header=None, squeeze=True, index_col=0) + + self.saved_weights = np.load(weights_file, allow_pickle=True) + + round_data = pd.read_csv(round_file) + self.learning_entropy = pd.DataFrame(round_data["loss"]) + + self.round_times = round_data[["start", "end", "duration"]] + + self.round_history = list(round_data["round_history"]) + + self.saved_models = [] + with open(model_file, "r") as modelfile: + for line in modelfile.readlines(): + self.saved_models.append(line[:-1]) + + print("Previous data for Scan {} was loaded!".format(self.number)) + + +class Analysis: + """Class for the analysis of results from one or multiple scans.""" + + def __init__(self, df): + """ + Initialize the attribute self.df from an results DataFrame. + + This class is very similar to talos.Reporting, but with added + analysis tools. + + Parameters + ---------- + df : pd.DataFrame + Dataframe containing the results of one or multiple scans. + + Returns + ------- + None. + + """ + self.df = df + + def _get_params_from_id(self, model_id): + """ + Load the parameters for a particular round. + + Parameters + ---------- + model_id : int + Row to choose the parameters. + + Returns + ------- + params : dict + Dictionary of all parameters used in the rounds.. + + """ + params = dict(self.df.iloc[model_id]) + + return params + + def _get_best_round(self, metric, low=True): + """ + Return the ID of the round with the best value for a metric. + + Parameters + ---------- + metric : str + Metric to evaluate. Typically "val_acc" or "val_loss". + low : bool, optional + If low, the minimum value of the metric in the results df + is searched. + If low == False, the maximum value is searched. + The default is True. + + Returns + ------- + int + ID of the best round. + + """ + if low: + return self.df[self.df[metric] == self.df[metric].min()].index[0] + return self.df[self.df[metric] == self.df[metric].max()].index[0] + + def _minimum_value(self, metric): + """Return the minimum value for a given metric.""" + return min(self.df[metric]) + + def _exclude_unchanged(self): + """Exlude the parameters not changed during the scans.""" + exclude = [] + for key, values in self.df.iteritems(): + if values.nunique() == 1: + exclude.append(key) + + return exclude + + def _cols(self, metric, exclude): + """Remove other than desired metric from data table.""" + cols = [col for col in self.df.columns if col not in exclude + [metric]] + + # make sure only unique values in col list + cols = list(set(cols)) + + return cols + + def create_line_data(self, metric): + """ + Select the metric column of the df for a line plot. + + Parameters + ---------- + metric : str + Metric to evaluate. Typically "val_acc" or "val_loss". + + Returns + ------- + df + Data of the metric across all rounds. + + """ + return self.df[metric] + + def correlate(self, metric): + """ + Return a correlation matrix between parameters and a metric. + + Parameters + ---------- + metric : str + Metric to evaluate. Typically "val_acc" or "val_loss". + + Returns + ------- + corr_data : pandas.DataFrame + DataFrame with pairwise correlation of columns. + + """ + exclude = self._exclude_unchanged() + out = self.df[self._cols(metric, exclude)] + + out.insert(0, metric, self.df[metric]) + + corr_data = out.corr(method="pearson") + + return corr_data + + def create_hist_data(self, metric): + """ + Select the metric column of the df for a histogram plot. + + Parameters + ---------- + metric : str + Metric to evaluate. Typically "val_acc" or "val_loss". + + Returns + ------- + df + Data of the metric across all rounds. + + """ + return self.df[metric] + + def create_kde_data(self, x, y=None): + """ + Select one or two columns of the df for a KDE plot. + + Parameters + ---------- + x : str + Column for a 1d or 2d KDE plot. + y : str, optional + Second column for a 1d or 2d KDE plot. + If None, the plot is only 1d. + The default is None. + + Returns + ------- + pd.DataFrame + DataFrame only containing one or two columns of the main df. + """ + if y is not None: + return self.df[[x, y]] + return self.df + + def create_bar_data(self, x, y, hue, col): + """ + Select four columns of the df for a 4d bar plot. + + Parameters + ---------- + x : str + Column to be used on the x-axis of the plot. + y : str + Column to be used on the y-axis of the plot. + hue : str + Column to be used as grouping variable in the plot. + col : str + Column to be used for coloration of the plot. + + Returns + ------- + d.DataFrame + DataFrame only containing four columns of the main df. + """ + return self.df[[x, y, hue, col]] + + +class Plot: + """Base class for plotting one of the analysis plots.""" + + def __init__(self, data): + """ + Initialize empty data and figure. + + Fonts and display names are set here. + + Parameters + ---------- + data : TYPE + DESCRIPTION. + + Returns + ------- + None. + + """ + self.data = data + self.name = None + self.fig, self.ax = plt.subplots(figsize=(10, 8)) + + self.font_dict = { + "fontsize": 15, + "fontweight": 1, + "color": "black", + "verticalalignment": "bottom", + "horizontalalignment": "center", + } + + display_names = { + "val_acc": "Validation accuracy", + "val_loss": "Validation loss", + "loss": "Loss", + } + + try: + self.metric = self.data.name + self.metric_display_name = display_names[self.metric] + except AttributeError: + pass + + def to_file(self, filepath): + """ + Save the figure stored in self.fig to a PNG file. + + Parameters + ---------- + filepath : str + Filepath for saving the figure. + + Returns + ------- + None. + + """ + filename = self.name + ".png" + fig_dir = os.path.join(filepath, filename) + self.fig.savefig(fig_dir) + print("File saved to figures directory!") + + +class LinePlot(Plot): + """Class for a line plot of a chosen metric across all rounds.""" + + def __init__(self, data): + """ + Initialize data and name attributes. + + Parameters + ---------- + data : pd.DataFrame + Subset of a dataframe containing the relevant data for a + line plot. + + Returns + ------- + None. + + """ + super().__init__(data) + self.data = data + self.name = "line plot_" + self.metric + + self.x = range(self.data.shape[0]) + + def plot(self): + """ + Create a line plot of the data. + + Returns + ------- + None. + + """ + self.ax.plot( + self.x, + self.data, + drawstyle="default", + linestyle="solid", + linewidth=2, + marker="o", + markersize=7, + markeredgewidth=1, + mfc="blue", + rasterized=True, + aa=True, + alpha=1, + ) + + self.ax.xaxis.set_major_locator(ticker.MaxNLocator(nbins=5, integer=True)) + + self.ax.set_xlabel("Round", self.font_dict) + + self.ax.set_title( + self.metric_display_name + " across all rounds", + self.font_dict, + ) + self.ax.set_ylabel(self.metric_display_name, self.font_dict) + + +class HistPlot(Plot): + """Class for a histogram of a chosen metric across all rounds.""" + + def __init__(self, data): + """ + Initialize the super-class Plot and the attribute name. + + Parameters + ---------- + data : pd.DataFrame + Subset of a dataframe containing the relevant data for a + histogram. + + Returns + ------- + None. + + """ + super().__init__(data) + self.name = "histogram_" + self.metric + + def plot(self, bins=10): + """ + Plot a histogram of the data across all rounds. + + Parameters + ---------- + bins : int, optional + Number of bins in the histogram. + The default is 10. + + Returns + ------- + None. + + """ + + self.ax.hist(self.data, bins=bins) + + self.ax.set_title( + "Histogram of the {0} across all rounds".format(self.metric_display_name), + self.font_dict, + ) + + self.ax.set_xlabel( + self.metric_display_name, + fontdict={ + "fontsize": 15, + "fontweight": 1, + "color": "black", + }, + ) + self.ax.set_ylabel("Counts", self.font_dict) + + self.ax.yaxis.set_major_locator(ticker.MaxNLocator(integer=True)) + + +class CorrPlot(Plot): + """Correlation plot between all parameters and a metric.""" + + def __init__(self, data): + """ + Initialize the super-class Plot and the attribute name. + + Parameters + ---------- + data : pd.DataFrame + Subset of a dataframe containing the relevant data for a + correlation plot. + + Returns + ------- + None. + + """ + super().__init__(data) + self.name = "correlation_plot" + + def plot(self): + """ + Plot the correlation plot between the data and the metric. + + Returns + ------- + None. + + """ + self.fig, self.ax = plt.subplots( + figsize=(self.data.shape[0] * 2.3, self.data.shape[1] * 2) + ) + + heatmap = sns.heatmap( + self.data, + ax=self.ax, + linewidths=0.1, + linecolor="white", + cmap="YlOrRd", + ) + self.ax.set_title( + "Correlation matrix of the scanned parameters", + self.font_dict, + ) + heatmap.set_xticklabels(self.data, rotation=90) + heatmap.set_yticklabels(self.data, rotation=0) + + for tick in self.ax.xaxis.get_major_ticks(): + tick.label.set_fontsize(13) + for tick in self.ax.yaxis.get_major_ticks(): + tick.label.set_fontsize(13) + + +class KDEPlot(Plot): + """Class for a 1d or 2d kernel density estimation plot.""" + + def __init__(self, data, x, y=None): + """ + Initialize the superclass Plot and the attribute name. + + Parameters + ---------- + data : pd.DataFrame + DESCRIPTION. + x : str + Data to be used on the x-axis of the plot. + y : str + Column to be used on the y-axis of the plot. + The default is None. + + Returns + ------- + None. + + """ + super().__init__(data) + self.x = x + self.y = y + self.name = "kde_plot_" + self.x + if y is not None: + self.name += "-" + self.y + + self.fig, self.ax = plt.subplots(figsize=(10, 10)) + + def plot(self): + """ + Plot the KDE plot. + + Returns + ------- + None. + + """ + if self.y is not None: + data2 = self.data[self.y] + else: + data2 = None + + _ = sns.kdeplot( + data=self.data[self.x], + data2=data2, + ax=self.ax, + shade=True, + cut=5, + shade_lowest=False, + cumulative=False, + kernel="gau", + bw="scott", + ) + + self.ax.set_title( + "Kernel density estimator for {0} and {1}".format(self.x, self.y), + self.font_dict, + ) + + for tick in self.ax.xaxis.get_major_ticks(): + tick.label.set_fontsize(13) + tick.label.set_color("black") + for tick in self.ax.yaxis.get_major_ticks(): + tick.label.set_fontsize(13) + tick.label.set_color("black") + + +class BarPlot(Plot): + """Class for a bar plot of four parameters.""" + + def __init__(self, data, x, y, hue, col): + """ + Initialize the super-class Plot and the attribute name. + + Parameters + ---------- + data : pd.DataFrame + x : str + Data to be used on the x-axis of the plot. + y : str + Column to be used on the y-axis of the plot. + hue : str + Column to be used as grouping variable in the plot. + col : str + Column to be used for coloration of the plot. + + Returns + ------- + None. + + """ + super().__init__(data) + self.x = x + self.y = y + self.hue = hue + self.col = col + self.name = ( + "bar_plot-" + self.x + "-" + self.y + "-" + self.hue + "-" + self.col + ) + + def plot(self): + """ + Plot a bar plot (sns.catplot) with four parameters. + + Returns + ------- + None. + + """ + self.fig = sns.catplot( + data=self.data, + x=self.x, + y=self.y, + hue=self.hue, + col=self.col, + col_wrap=4, + legend=True, + legend_out=True, + size=4, + kind="bar", + ) + + self.fig.fig.suptitle( + "Box plot for {0}, {1}, {2}, and {3}".format( + self.x, self.y, self.hue, self.col + ) + ) diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/network/prepare_upload.py b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/network/prepare_upload.py new file mode 100644 index 0000000000000000000000000000000000000000..a98b7913b39c1235cd929fe64c4f9aeb4f112bc4 --- /dev/null +++ b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/network/prepare_upload.py @@ -0,0 +1,175 @@ +# +# Copyright the xpsdeeplearning authors. +# +# This file is part of xpsdeeplearning. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. +# +""" +Prepare classsifier for website upload. +""" + +import os +import json +import shutil + + +class Uploader: + """Class for preparing the upload of a classifier.""" + + def __init__(self, model_path, dataset_metadata_path): + """ + Initialize the two relevant paths. + + Parameters + ---------- + model_path : str + Path of the classifier. + dataset_metadata_path : str + Path of the JSON metadata file for the data set. + + Returns + ------- + None. + + """ + self.model_path = model_path + self.dataset_metadata_path = dataset_metadata_path + + self.upload_params = {} + + def _get_train_params(self): + """ + Get all relevant parameters from the training log. + + Returns + ------- + train_params : dict + Dictionary with all relevant training log data. + + """ + log_path = os.path.join( + *[ + self.model_path, + "logs", + "hyperparameters.json", + ] + ) + + with open(log_path, "r") as param_file: + train_params = json.load(param_file) + + # Remove unneeded information + for key in [ + "input_filepath", + "model_summary", + "No. of training samples", + "No. of validation samples", + "No. of test samples", + "Shape of each sample", + "train_test_split", + "train_val_split", + "num_of_classes", + ]: + del train_params[key] + + return train_params + + def _get_data_params(self): + """ + Get all relevant parameters from the dataset metadata. + + Returns + ------- + data_params : dict + Dictionary with all relevant metadata from the dataset + creation. + + """ + with open(self.dataset_metadata_path, "r") as param_file: + data_params = json.load(param_file) + + # Remove unneeded information + for key in [ + "single", + "variable_no_of_inputs", + "no_of_simulations", + "labels", + "output_datafolder", + ]: + del data_params[key] + + return data_params + + def prepare_upload_params( + self, + ): + """ + Create nested dictionary for the classifier website upload. + + Returns + ------- + None. + + """ + train_params = self._get_train_params() + data_params = self._get_data_params() + + name = train_params["time"] + "_" + train_params["exp_name"] + labels = train_params["labels"] + + for key in ["time", "exp_name", "labels"]: + del train_params[key] + + self.upload_params = { + "name": name, + "labels": labels, + "dataset_params": data_params, + "train_params": train_params, + } + + def save_upload_params(self): + """ + Save the nested dictionary to a new json file. + + Returns + ------- + None. + + """ + upload_param_file = os.path.join(self.model_path, "upload_params.json") + + with open(upload_param_file, "w", encoding="utf-8") as json_file: + json.dump( + self.upload_params, + json_file, + ensure_ascii=False, + indent=4, + ) + + print("JSON file was prepared for upload!") + + def zip_all(self): + """ + Create a zip file of the complete experiment. + + Returns + ------- + None. + + """ + shutil.make_archive( + self.model_path, + "zip", + self.model_path, + ) diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/network/utils.py b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/network/utils.py new file mode 100644 index 0000000000000000000000000000000000000000..6c689b7673d9f488bc2d3aed50cfecc61c0bca13 --- /dev/null +++ b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/network/utils.py @@ -0,0 +1,766 @@ +# +# Copyright the xpsdeeplearning authors. +# +# This file is part of xpsdeeplearning. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. +# +""" +Utils for model training: + 1) Plotting of spectra + 2) Plotting of training results + 3) Weight distribution of Bayesian models + 4) Reporting in .docx format +""" + +import json +import os +import pickle +import warnings + +import matplotlib.colors as mcolors +import numpy as np +import seaborn as sns +from docx import Document +from docx.enum.table import WD_ROW_HEIGHT_RULE, WD_TABLE_ALIGNMENT +from docx.enum.text import WD_ALIGN_PARAGRAPH +from docx.shared import Cm, Pt +from matplotlib import pyplot as plt + + +class SpectraPlot: + """A nx5 array of plots from a given data set.""" + + def __init__(self, data, annots): + """ + Initiate subplots in a nx5 array where n = data.shape[0]/5. + + Parameters + ---------- + data : array + A numpy set with two channels: binding energy and intensity. + annots : list + List of annotations. + + Returns + ------- + None. + + """ + self.data = data + self.annots = annots + self.no_of_spectra = self.data.shape[0] + + self.no_of_cols = 5 + self.no_of_rows = int(self.no_of_spectra / self.no_of_cols) + if (self.no_of_spectra % self.no_of_cols) != 0: + self.no_of_rows += 1 + + self.fig, self.axs = plt.subplots( + nrows=self.no_of_rows, ncols=self.no_of_cols, squeeze=False + ) + plt.subplots_adjust( + left=0.125, + bottom=0.5, + right=4.8, + top=self.no_of_rows, + wspace=0.2, + hspace=0.2, + ) + + def plot(self): + """ + Populate the plots with the data. + + Returns + ------- + fig, axs + Matplotlib objects. + """ + for i in range(self.no_of_spectra): + row, col = int(i / self.no_of_cols), i % self.no_of_cols + x = self.data[i][:, 0] + y = self.data[i][:, 1] + annot = self.annots[i] + + try: + self.axs[row, col].plot(x, y) + self.axs[row, col].invert_xaxis() + self.axs[row, col].set_xlim(np.max(x), np.min(x)) + self.axs[row, col].set_xlabel("Binding energy (eV)") + self.axs[row, col].set_ylabel("Intensity (arb. units)") + self.axs[row, col].text( + 0.025, + 0.4, + annot, + horizontalalignment="left", + verticalalignment="top", + transform=self.axs[row, col].transAxes, + fontsize=12, + ) + + except IndexError: + self.axs[row].plot(x, y) + self.axs[row].invert_xaxis() + self.axs[row].set_xlim(np.max(x), np.min(x)) + self.axs[row].set_xlabel("Binding energy (eV)") + self.axs[row].set_ylabel("Intensity (arb. units)") + self.axs[row].text( + 0.025, + 0.4, + annot, + horizontalalignment="left", + verticalalignment="top", + transform=self.axs[row, col].transAxes, + fontsize=12, + ) + + return self.fig, self.axs + + +class ClassDistribution: + """Class for the distribution of classes in a dataset.""" + + def __init__(self, task, data_list): + """ + Calculate the distributions of the labels. + + If the task is "regression", the average distributions + are calculated. If the task is "classification", calculate how + many examples of each class are in the different data ses. + + Save the distribution in a dict called "cd". + cd: Dictionary of the format {"all data": dict, + "training data": dict, + "validation data": dict, + "test data": dict}. + Each of the sub-dicts contains the distribution of the labels + in the data sub-set. + + Parameters + ---------- + task : str + If task == "regression", an average distribution is + calculated. + If task == "classification" or "multi_class_detection", + the distribution of the labels across the different data + sets is calculated. + data_list : list + List of numpy arrays containing labels. + + Returns + ------- + None. + + """ + self.task = task + + self.cd = { + "all data": {}, + "training data": {}, + "validation data": {}, + "test data": {}, + } + + for i in range(data_list[0].shape[1]): + self.cd["all data"][str(i)] = 0 + self.cd["training data"][str(i)] = 0 + self.cd["validation data"][str(i)] = 0 + self.cd["test data"][str(i)] = 0 + + if self.task == "classification": + for i, dataset in enumerate(data_list): + key = list(self.cd.keys())[i] + for datapoint in dataset: + argmax_class = np.argmax(datapoint, axis=0) + self.cd[key][str(argmax_class)] += 1 + + elif self.task == "regression": + for i, dataset in enumerate(data_list): + key = list(self.cd.keys())[i] + average = list(np.mean(dataset, axis=0)) + self.cd[key] = average + + elif self.task == "multi_class_detection": + for i, dataset in enumerate(data_list): + key = list(self.cd.keys())[i] + for datapoint in dataset: + non_zero_classes_args = np.where(datapoint > 0.0)[0] + for number in non_zero_classes_args: + self.cd[key][str(number)] += 1 + + def plot(self, labels): + """ + Plot the class distribution. Using the labels list as legend. + + Parameters + ---------- + labels : list + List of label values for the legend. + + Returns + ------- + None. + + """ + fig = plt.figure() + ax = fig.add_axes([0, 0, 1, 1]) + x = np.arange(len(self.cd.keys())) * 1.5 + data = [] + + if self.task == "regression": + plt.title("Average distribution across the classes") + # Plot of the average label distribution in the different + # data sets. + for value in self.cd.values(): + data.append(value) + data = np.transpose(np.array(data)) + ax.set_ylabel("Average concentration") + + else: + plt.title("Class distribution") + for value_dict in self.cd.values(): + data_list = [] + for value in value_dict.values(): + data_list.append(value) + data.append(data_list) + data = np.transpose(np.array(data)) + + for i in range(data.shape[0]): + ax.bar(x + i * 0.25, data[i], align="edge", width=0.2) + plt.legend(labels) + plt.xticks(ticks=x + 0.5, labels=list(self.cd.keys())) + plt.show() + + +class TrainingGraphs: + """Class for graphs with the result of the training in Keras.""" + + def __init__(self, history, fig_dir): + """ + Take a dictionary containing the results from training. + + Parameters + ---------- + history : dict + # A dictionary containing the results from the training of a + neural network in Keras. + fig_dir : str + The name of the directory where the figures shall be saved. + + Returns + ------- + None. + + """ + self.history = history + self.fig_dir = fig_dir + + def plot_metric(self, metric, title=None, ylabel=None, to_file=True): + """ + Plots the training and validation values of a metric + against the epochs. + + Returns + ------- + None. + + """ + metric_cap = metric.capitalize() + + try: + metric_history = self.history[metric] + fig, ax = plt.subplots() + ax.plot(metric_history, linewidth=3) + try: + val_key = "val_" + metric + ax.plot(self.history[val_key], linewidth=3) + except KeyError: + print(f"Validation {metric} was not logged.") + ax.set_title(metric_cap) + ax.set_ylabel(metric_cap) + if title: + ax.set_title(str(title)) + if ylabel: + ax.set_ylabel(str(ylabel)) + ax.set_xlabel("Epoch") + ax.legend(["Train", "Validation"]) + + if to_file: + fig_name = os.path.join(self.fig_dir, f"{metric}.png") + fig.savefig(fig_name) + + except KeyError: + print(f"{metric_cap} was not logged during training.") + + def plot_loss(self, to_file=True): + """ + Plot the training and validation loss against the epochs. + + Returns + ------- + None. + + """ + self.plot_metric(metric="loss", to_file=to_file) + + def plot_accuracy(self, to_file=True): + """ + Plot the training and validation accuracy against the epochs. + + Returns + ------- + None. + + """ + self.plot_metric( + metric="accuracy", + ylabel="Classification accuracy", + to_file=to_file, + ) + + def plot_mse(self, to_file=True): + """ + Plots the training and validation mean squared error against the epochs. + + Returns + ------- + None. + + """ + self.plot_metric(metric="mse", title="MSE", ylabel="MSE", to_file=to_file) + + +class WeightDistributions: + """ + Class to calculate weight distribution of a Bayesian model in keras. + """ + + def __init__(self, bayesian_layers, fig_dir): + """ + Parameters + ---------- + bayesian_layers : list + List of tfp.layers objects. + fig_dir : str + . + + Returns + ------- + None. + + """ + warnings.filterwarnings("ignore") + + self.bayesian_layers = bayesian_layers + self.names = [layer.name for layer in self.bayesian_layers] + + self.fig_dir = fig_dir + + def plot_weight_priors(self, to_file=True): + """Plot weight priors of all bayesian_layers.""" + qm_vals = [layer.kernel_prior.mean().numpy() for layer in self.bayesian_layers] + qs_vals = [ + layer.kernel_prior.stddev().numpy() for layer in self.bayesian_layers + ] + + return self.plot_distribution(qm_vals, qs_vals, kind="prior", to_file=to_file) + + def plot_weight_posteriors(self, to_file=True): + """Plot all weight posteriors of all bayesian_layers.""" + qm_vals = [ + layer.kernel_posterior.mean().numpy() for layer in self.bayesian_layers + ] + qs_vals = [ + layer.kernel_posterior.stddev().numpy() for layer in self.bayesian_layers + ] + + return self.plot_distribution( + qm_vals, qs_vals, kind="posterior", to_file=to_file + ) + + def plot_distribution(self, qm_vals, qs_vals, kind="posterior", to_file=True): + """ + Plot distribution of weights for all bayesian layers + + Parameters + ---------- + qm_vals : list + List of mean weights for all bayesian layers. + qs_vals : list + List of standard distribution of weights for all bayesian layers. + kind : str, optional + "prior" or "posterior". The default is "posterior". + to_file : bool, optional + If True, the plot is saved to a file. The default is True. + + Returns + ------- + fig : plt.figure + Figure object. + + """ + fig, _ = plt.subplots(figsize=(12, 6)) + colors = iter(mcolors.TABLEAU_COLORS.keys()) + + ax1 = fig.add_subplot(1, 2, 1) + ax2 = fig.add_subplot(1, 2, 2) + + for n, weights_mean, weights_std in zip(self.names, qm_vals, qs_vals): + col = next(colors) + try: + sns.histplot( + np.reshape(weights_mean, newshape=[-1]), + ax=ax1, + # bins=50, + label=n, + color=col, + kde=True, + stat="density", + ) + sns.histplot( + np.reshape(weights_std, newshape=[-1]), + ax=ax2, + # bins=50, + label=n, + color=col, + kde=True, + stat="density", + ) + except np.linalg.LinAlgError: + sns.histplot( + np.reshape(weights_mean, newshape=[-1]), + ax=ax1, + # bins=50, + label=n, + color=col, + kde=False, + stat="density", + ) + sns.histplot( + np.reshape(weights_std, newshape=[-1]), + ax=ax2, + # bins=50, + label=n, + color=col, + kde=False, + stat="density", + ) + + ax1.set_title(f"{kind.capitalize()}" + " weight means") + ax1.legend() + ax2.set_title(f"{kind.capitalize()}" + " weight standard deviations") + + fig.tight_layout() + + if to_file: + fig_name = os.path.join(self.fig_dir, f"weight_distribution_{kind}.png") + fig.savefig(fig_name) + + return fig + + +class Report: + """Report on the results of the training in keras.""" + + def __init__(self, dir_name=""): + """ + Initialize a docx document. + + Load the data from the hyperparamters file. + + Parameters + ---------- + dir_name : str, optional + The name of the directory where the report shall be saved. + The default is "". + + Returns + ------- + None. + + """ + self.document = Document() + style = self.document.styles["Normal"] + font = style.font + font.name = "Arial" + font.size = Pt(10) + + # Get the data + root_dir = os.getcwd() + self.model_dir = os.path.join( + *[ + root_dir, + "runs", + dir_name, + "model", + ] + ) + self.log_dir = os.path.join(*[root_dir, "runs", dir_name, "logs"]) + self.fig_dir = os.path.join(*[root_dir, "runs", dir_name, "figures"]) + + ( + self.name_data, + self.train_data, + self.model_summary, + ) = self.get_hyperparams() + self.results = self.get_results() + self.class_dist = self.results["class_distribution"] + self.filename = os.path.join(self.log_dir, "report.docx") + self.create_document() + + def create_document(self): + """ + Add data from the results to the report. + """ + self.document.add_heading("Training report", 0) + + # Add the names and basic information. + self.document.add_heading("Data:", 1) + + name_table = self.document.add_table(rows=len(self.name_data.keys()), cols=2) + for key, value in self.name_data.items(): + j = int(list(self.name_data.keys()).index(key)) + name_table.cell(j, 0).text = key + ":" + name_table.cell(j, 1).text = str(value) + + self.document.add_heading("Distribution:", 1) + dist_table = self.document.add_table( + rows=len(self.class_dist.keys()) + 1, + cols=len(next(iter(self.class_dist.values()))) + 1, + ) + + dist_table.alignment = WD_TABLE_ALIGNMENT.CENTER + for i, name in enumerate(self.name_data["Labels"]): + dist_table.cell(0, i + 1).text = name + for item, param in self.class_dist.items(): + j = int(list(self.class_dist.keys()).index(item)) + 1 + dist_table.cell(j, 0).text = item + + for key, value in enumerate(param): + k = int(key) + 1 + dist_table.cell(j, k).text = str(np.round(value, 3)) + + self.document.add_page_break() + + # Add information about the training parameters + self.document.add_heading("Training parameters:", 1) + + train_table = self.document.add_table(rows=len(self.train_data.keys()), cols=2) + + for key, value in self.train_data.items(): + j = int(list(self.train_data.keys()).index(key)) + train_table.cell(j, 0).text = key + ":" + train_table.cell(j, 1).text = str(value) + + # Add the model architecture + self.document.add_heading("Model architecture", 1) + + par = self.document.add_paragraph(self.model_summary) + par.paragraph_format.alignment = WD_ALIGN_PARAGRAPH.JUSTIFY + + self.document.add_page_break() + + # Add loss and accuracy values. + self.document.add_heading("Loss & accuracy", 1) + + loss_file = os.path.join(self.fig_dir, "loss.png") + self.document.add_picture(loss_file, width=Cm(12)) + last_paragraph = self.document.paragraphs[-1] + last_paragraph.alignment = WD_ALIGN_PARAGRAPH.CENTER + try: + acc_file = os.path.join(self.fig_dir, "accuracy.png") + self.document.add_picture(acc_file, width=Cm(12)) + last_paragraph = self.document.paragraphs[-1] + last_paragraph.alignment = WD_ALIGN_PARAGRAPH.CENTER + except FileNotFoundError: + pass + + # Add results on the test data. + self.document.add_heading("Results", 1) + + result_table = self.document.add_table(rows=2, cols=2) + result_table.cell(0, 0).text = "Test loss:" + result_table.cell(0, 1).text = str( + np.round(self.results["test_loss"], decimals=3) + ) + try: + result_table.cell(1, 0).text = "Test accuracy:" + result_table.cell(1, 1).text = str( + np.round(self.results["test_accuracy"], decimals=3) + ) + + for row in result_table.rows: + for cell in row.cells: + cell.paragraphs[0].alignment = WD_ALIGN_PARAGRAPH.CENTER + except KeyError: + pass + + self.document.add_page_break() + + # Add predictions on random data. + self.document.add_heading("Predictions for 5 random examples", 1) + + self.document.add_heading("Training data", 2) + + r = np.random.randint(0, self.results["y_train"].shape[0] - 5) + pred_train_5 = self.results["pred_train"][r : r + 5, :] + y_train_5 = self.results["y_train"][r : r + 5, :] + + par = self.document.add_paragraph() + par.paragraph_format.space_before = Pt(12) + par.paragraph_format.space_after = None + run = par.add_run() + run.text = "Predictions:" + run.font.underline = True + _ = self.add_result_table(pred_train_5) + + par = self.document.add_paragraph() + par.paragraph_format.space_before = Pt(12) + par.paragraph_format.space_after = None + run = par.add_run() + run.text = "Correct labels:" + run.font.underline = True + self.add_result_table(y_train_5) + + self.document.add_heading("Test data", 2) + rand = np.random.randint(0, self.results["y_test"].shape[0] - 5) + pred_test_5 = self.results["pred_test"][rand : rand + 5, :] + y_test_5 = self.results["y_test"][rand : rand + 5, :] + + par = self.document.add_paragraph() + par.paragraph_format.space_before = Pt(12) + par.paragraph_format.space_after = None + run = par.add_run() + run.text = "Predictions:" + run.font.underline = True + self.add_result_table(pred_test_5) + + par = self.document.add_paragraph() + par.paragraph_format.space_before = Pt(12) + par.paragraph_format.space_after = None + run = par.add_run() + run.text = "Correct labels:" + run.font.underline = True + self.add_result_table(y_test_5) + + def add_result_table(self, data_array): + """ + Store and display the results from training. + + Parameters + ---------- + data_array : ndarray + Array with the results from training. + + """ + new_table = self.document.add_table( + rows=data_array.shape[0] + 1, cols=data_array.shape[1] + ) + for row in new_table.rows: + row.height = Cm(0.5) + row.height_rule = WD_ROW_HEIGHT_RULE.EXACTLY + + for i, name in enumerate(self.name_data["Labels"]): + new_table.cell(0, i).text = name + new_table.cell(0, i).paragraphs[0].alignment = WD_ALIGN_PARAGRAPH.CENTER + + if data_array.dtype == "float32": + arr = np.around(data_array, decimals=4) + row_sums = arr.sum(axis=1) + data_array = arr / row_sums[:, np.newaxis] + data_array = np.around(data_array, decimals=2) + + for i in range(data_array.shape[0]): + for j in range(data_array.shape[1]): + new_table.cell(i + 1, j).text = str(data_array[i, j]) + new_table.cell(i + 1, j).paragraphs[ + 0 + ].alignment = WD_ALIGN_PARAGRAPH.CENTER + + def get_hyperparams(self): + """ + Load the hyperparameters of the training from the JSON file. + + Returns + ------- + name_data : dict + Basic information about the experiment. + class_distribution : dict + Distribution of the class in the data sets. + train_data : dict + Information about the training parameters.. + model_summary : dict + Summary of the model in str format. + + """ + hyperparam_file_name = os.path.join(self.log_dir, "hyperparameters.json") + with open(hyperparam_file_name, "r") as json_file: + data_dict = json.load(json_file) + + name_data = { + "Name": data_dict["exp_name"], + "Time created": data_dict["time"], + "No. of classes": data_dict["num_of_classes"], + "Labels": data_dict["labels"], + "Total no. of samples": data_dict["no_of_examples"], + "Train-test-split": data_dict["train_test_split"], + "Train-val-split": data_dict["train_val_split"], + "No. of training samples": data_dict["No. of training samples"], + "No. of validation samples": data_dict["No. of validation samples"], + "No. of test samples": data_dict["No. of test samples"], + "Shape of each sample": data_dict["Shape of each sample"], + } + + train_data = { + "Optimizer": data_dict["optimizer"], + "Learning rate": data_dict["learning_rate"], + "Loss function": data_dict["loss"], + "Epochs trained": data_dict["epochs_trained"], + "Batch size": data_dict["batch_size"], + } + + model_summary = data_dict["model_summary"] + + return name_data, train_data, model_summary + + def get_results(self): + """ + Load the results from the pickle file. + + Results include e.g. the test data and the predictions. + + Returns + ------- + data : dict + Dictionary of numpy arrays with the results.. + + """ + file_name = os.path.join(self.log_dir, "results.pkl") + + with open(file_name, "rb") as pickle_file: + data = pickle.load(pickle_file) + + return data + + def write(self): + """ + Store the document in the logs folder. + + Returns + ------- + None. + + """ + self.document.save(self.filename) + print("Report saved!") diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/simulation/base_model/__init__.py b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/simulation/base_model/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/simulation/base_model/converters/__init__.py b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/simulation/base_model/converters/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/simulation/base_model/converters/data_converter.py b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/simulation/base_model/converters/data_converter.py new file mode 100644 index 0000000000000000000000000000000000000000..2d0c2ad3f97b5c5f540b61b37861b5c557b0dc98 --- /dev/null +++ b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/simulation/base_model/converters/data_converter.py @@ -0,0 +1,97 @@ +# +# Copyright the xpsdeeplearning authors. +# +# This file is part of xpsdeeplearning. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. +# +""" +Dataconverter for XPS data. +""" + +from xpsdeeplearning.simulation.base_model.converters.text_parser import TextParser +from xpsdeeplearning.simulation.base_model.converters.vamas_parser import VamasParser +from xpsdeeplearning.simulation.base_model.converters.writers import ( + TextWriter, + VamasWriter, +) + + +class DataConverter: + """Class for loading/writing XPS data of different formats.""" + + def __init__(self): + """ + Initialize the parser methods. + + All objects of the Dataset class should have the methods + specificed in the attribute "self.class_methods". + + This class parses files of type: + "Text", "Vamas" + And writes files of type: + "Text", "Vamas", "" + """ + self._parsers = {"Vamas": VamasParser, "Text": TextParser} + self._writers = {"Text": TextWriter, "Vamas": VamasWriter} + self._extensions = {"vms": "Vamas", "txt": "Text"} + + self.parser = None + self.data = None + self.writer = None + + def load(self, filename, **kwargs): + """ + Parse an input file. + + The result is placed into a nested dictionary. + + Parameters + ---------- + filename: str + The location and name of the file you wish to parse. + **kwargs: + in_format: The file format of the loaded file. + """ + if "in_format" not in kwargs.keys(): + in_format = self._extensions[filename.rsplit(".", 1)[-1].lower()] + else: + in_format = kwargs["in_format"] + + self.parser = self._parsers[in_format]() + self.data = self.parser.parse_file(filename) + + def write(self, filename, **kwargs): + """ + Write data to new file. + + Parameters + ---------- + filename: str + The name of the new file.. + **kwargs: + out_format: The file format of the output file. + + Returns + ------- + None. + + """ + if "out_format" not in kwargs.keys(): + out_format = self._extensions[filename.rsplit(".", 1)[-1].lower()] + else: + out_format = kwargs["out_format"] + + self.writer = self._writers[out_format]() + data = self.data + self.writer.write(data, filename) diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/simulation/base_model/converters/text_parser.py b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/simulation/base_model/converters/text_parser.py new file mode 100644 index 0000000000000000000000000000000000000000..73273644288d4821ced4339a328fe56206e62c4d --- /dev/null +++ b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/simulation/base_model/converters/text_parser.py @@ -0,0 +1,176 @@ +# +# Copyright the xpsdeeplearning authors. +# +# This file is part of xpsdeeplearning. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. +# +""" +Dataconverter for XPS data in txt format. +""" + +import numpy as np + + +class TextParser: + """Parser for XPS data stored in TXT files.""" + + def __init__(self): + """ + Initialize empty data dictionary. + + Parameters + ---------- + + Returns + ------- + None. + + """ + self.filepath: str = "" + self.data_dict = [] + self.header: str = "" + self.data = [] + + def parse_file(self, filepath): + """ + Parse the .txt file into a list of dictionaries. + + Each dictionary is a grouping of related attributes. + These are later put into a heirarchical nested dictionary that + represents the native data structure of the export, and is well + represented by JSON. + """ + self.filepath = filepath + self._read_lines(filepath) + self._parse_header() + return self._build_dict() + + def _read_lines(self, filepath): + self.data = [] + self.filepath = filepath + with open(filepath) as txt_file: + for line in txt_file: + self.data += [line] + + def _parse_header(self): + """ + Separate the dataset into header and data. + + Returns + ------- + None. + + """ + self.header = str(self.data[0]).split("\n", maxsplit=1)[0] + self.data = self.data[1:] + + def _build_dict(self): + """ + Build dictionary from the loaded data. + + Returns + ------- + data_dict + Data dictionary. + + """ + lines = np.array([[float(i) for i in d.split()] for d in self.data]) + x = lines[:, 0] + y = lines[:, 1] + x, y = self._check_step_width(x, y) + + spectrum_type, group_name = self.header.split(" ", 1) + data = { + "data": { + "x": list(x), + "y0": list(y), + }, + "spectrum_type": spectrum_type, + "group_name": group_name, + } + + self.data_dict.append(data) + + return self.data_dict + + def _check_step_width(self, x, y): + """ + Check that the x and y arrays are regular. + + Parameters + ---------- + x : ndarray + X values with original step size. + y : ndarray + Intensity array. + + Returns + ------- + x : array + Regular X array. + y : array + Regular y array. + + """ + start = x[0] + stop = x[-1] + x1 = np.roll(x, -1) + diff = np.abs(np.subtract(x, x1)) + step = round(np.min(diff[diff != 0]), 2) + if (stop - start) / step > len(x): + x, y = self._interpolate(x, y, step) + return x, y + + def _interpolate(self, x, y, step): + """ + Interpolate intensity array. + + If the x array is irregular, overwrite it with a regular step + size and interpolate the y values. + + Parameters + ---------- + x : ndarray + X values with original step size. + y : ndarray + Intensity array. + step : float + New step size. + + Returns + ------- + x : ndarray + X values with new step size. + y : ndarray + Interpolated intensity array. + + """ + new_x = [] + new_y = [] + for i in range(len(x) - 1): + diff = np.abs(np.around(x[i + 1] - x[i], 2)) + if (diff > step) & (diff < 10): + for j in range(int(np.round(diff / step))): + new_x += [x[i] + j * step] + k = j / int(diff / step) + new_y += [y[i] * (1 - k) + y[i + 1] * k] + else: + new_x += [x[i]] + new_y += [y[i]] + + new_x += [x[-1]] + new_y += [y[-1]] + x = new_x + y = np.array(new_y) + return x, y diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/simulation/base_model/converters/vamas.py b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/simulation/base_model/converters/vamas.py new file mode 100644 index 0000000000000000000000000000000000000000..a484649dbc6993eb855f27ce4e55ff058795383d --- /dev/null +++ b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/simulation/base_model/converters/vamas.py @@ -0,0 +1,130 @@ +# Copyright the xpsdeeplearning authors. +# +# This file is part of xpsdeeplearning. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. +# +""" +Data model for XPS data in Vamas format. +""" + + +class VamasHeader: + """Class for handling headers in Vamas files.""" + + def __init__(self): + """ + Define default values for some parameters in the header. + + Returns + ------- + None. + + """ + self.formatID = ( + "VAMAS Surface Chemical Analysis Standard Data Transfer Format 1988 May 4" + ) + self.instituteID = "Not Specified" + self.instriumentModelID = "Not Specified" + self.operatorID = "Not Specified" + self.experimentID = "Not Specified" + self.noCommentLines = "2" + self.commentLines = "Casa Info Follows CasaXPS Version 2.3.22PR1.0\n0" + self.expMode = "NORM" + self.scanMode = "REGULAR" + self.nrRegions = "0" + self.nrExpVar = "1" + self.expVarLabel = "Exp Variable" + self.expVarUnit = "d" + self.unknown3 = "0" + self.unknown4 = "0" + self.unknown5 = "0" + self.unknown6 = "0" + self.noBlocks = "1" + + +class Block: + """Class for handling blocks in Vamas files.""" + + def __init__(self): + """ + Define default values for some parameters of a block. + + Returns + ------- + None. + + """ + self.blockID = "" + self.sampleID = "" + self.year = "" + self.month = "" + self.day = "" + self.hour = "" + self.minute = "" + self.second = "" + self.noHrsInAdvanceOfGMT = "0" + self.noCommentLines = "" + # This list should contain one element per + # for each line in the comment block. + self.commentLines = "" + self.technique = "" + self.expVarValue = "" + self.sourceLabel = "" + self.sourceEnergy = "" + self.unknown1 = "0" + self.unknown2 = "0" + self.unknown3 = "0" + self.sourceAnalyzerAngle = "" + self.unknown4 = "180" + self.analyzerMode = "" + self.resolution = "" + self.magnification = "1" + self.workFunction = "" + self.targetBias = "0" + self.analyzerWidthX = "0" + self.analyzerWidthY = "0" + self.analyzerTakeOffPolarAngle = "0" + self.analyzerAzimuth = "0" + self.speciesLabel = "" + self.transitionLabel = "" + self.particleCharge = "-1" + self.abscissaLabel = "kinetic energy" + self.abscissaUnits = "eV" + self.abscissaStart = "" + self.abscissaStep = "" + self.noVariables = "2" + self.variableLabel1 = "counts" + self.variableUnits1 = "d" + self.variableLabel2 = "Transmission" + self.variableUnits2 = "d" + self.signalMode = "pulse counting" + self.dwellTime = "" + self.noScans = "" + self.timeCorrection = "0" + self.sampleAngleTilt = "0" + self.sampleTiltAzimuth = "0" + self.sampleRotation = "0" + self.noAdditionalParams = "2" + self.paramLabel1 = "ESCAPE DEPTH TYPE" + self.paramUnit1 = "d" + self.paramValue1 = "0" + self.paramLabel2 = "MFP Exponent" + self.paramUnit2 = "d" + self.paramValue2 = "0" + self.numOrdValues = "" + self.minOrdValue1 = "" + self.maxOrdValue1 = "" + self.minOrdValue2 = "" + self.maxOrdValue2 = "" + self.dataString = "" diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/simulation/base_model/figures.py b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/simulation/base_model/figures.py new file mode 100644 index 0000000000000000000000000000000000000000..154e4cbac5b946c4eb18b1b4838b4af61d516124 --- /dev/null +++ b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/simulation/base_model/figures.py @@ -0,0 +1,59 @@ +# +# Copyright the xpsdeeplearning authors. +# +# This file is part of xpsdeeplearning. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. +# +""" +Figures for XY spectra. +""" + +import matplotlib.pyplot as plt +import numpy as np + + +class Figure: + """Class for plotting an XPS spectrum.""" + + def __init__(self, x, y, title): + """ + Plot the spectrum. + + X limits are set according to the min/max values of the + binding energies. + + Parameters + ---------- + x : ndarray + Binding energy values. + y : ndarray + Intensity values. + title : str + Title of the plot. + + Returns + ------- + None. + + """ + self.x = x + self.y = y + self.fig, self.ax = plt.subplots(figsize=(5, 4), dpi=300) + self.fig.patch.set_facecolor("0.9411") + self.ax.plot(x, y) + self.ax.set_xlim(left=np.max(x), right=np.min(x)) + self.ax.set_xlabel("Binding energy (eV)") + self.ax.set_ylabel("Intensity (arb. units)") + self.ax.set_title(title) + self.fig.tight_layout() diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/simulation/base_model/peaks.py b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/simulation/base_model/peaks.py new file mode 100644 index 0000000000000000000000000000000000000000..ccb0fb07e47a666d72efc83b035b01b8b48c9e98 --- /dev/null +++ b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/simulation/base_model/peaks.py @@ -0,0 +1,289 @@ +# +# Copyright the xpsdeeplearning authors. +# +# This file is part of xpsdeeplearning. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. +# +""" +Basic definition of peak shapes for simulating spectra. +""" + +import warnings +import numpy as np + + +class Peak: + """Basic class for a peak.""" + + def __init__(self, position, width, intensity): + self.position = position + self.width = width + self.intensity = intensity + + +class Gauss(Peak): + """Gaussian peak with position, width, and intensity.""" + + def function(self, x): + """ + Create a numpy array of a Gaussian peak. + + Parameters + ---------- + x : arr + Numpy array containing the x axis of the peak. + + Returns + ------- + v : arr + Peak lineshape. + + """ + if self.width != 0: + gaussian = ( + self.intensity + / (self.width * np.sqrt(2 * np.pi)) + * np.exp(-0.5 * ((x - self.position) / self.width) ** 2) + ) + return gaussian + return None + + +class Lorentz(Peak): + """Lorentzian peak with position, width, and intensity.""" + + def function(self, x): + """ + Create a numpy array of a Lorentzian peak. + + Parameters + ---------- + x : arr + Numpy array containing the x axis of the peak. + + Returns + ------- + v : arr + Peak lineshape. + + """ + if self.width != 0: + lorentzian = ( + self.intensity * 1 / (1 + ((self.position - x) / (self.width / 2)) ** 2) + ) + return lorentzian + return None + + +class Voigt(Peak): + """Voigt peak shape with position, width, and intensity.""" + + def __init__(self, position, width, intensity, fraction_gauss=0.5): + """ + Initialize basic Peak class. + + Parameters + ---------- + position : float + Position of the main peak. + width : float + FWHM of the main peak. + intensity : float + Intensity of the main peak. + fraction_gauss : float, optional + Ratio between Gaussian and Lorentzian contribution. + The default is 0.5. + + Returns + ------- + None. + + """ + super().__init__(position, width, intensity) + self.fraction_gauss = fraction_gauss + + def function(self, x): + """ + Create a numpy array of a mixed Gaussian/Lorentzian peak. + + Parameters + ---------- + x : arr + Numpy array containing the x axis of the peak. + + Returns + ------- + v : arr + Peak lineshape. + + """ + if self.width != 0: + voigt = ( + self.fraction_gauss + * Gauss(self.position, self.width, self.intensity).function(x) + ) + ( + (1 - self.fraction_gauss) + * Lorentz(self.position, self.width, self.intensity).function(x) + ) + return voigt + return None + + +class VacuumExcitation: + """Class for a broad vacuum excitation.""" + + def __init__(self, edge, fermi_width, intensity, exponent): + """ + Initiliaze the four defining parameters. + + A vacuum excitation is simulated starting at the fermi edge + and using a power law to simulate the extended background + shape. + + Parameters + ---------- + edge : float + Position of the Fermi edge. + fermi_width : float + Width of the Fermid edge. + intensity : float + Intensity of the vacuum excitation. + exponent : float + Exponent of the power law. + + Returns + ------- + None. + + """ + self.edge = edge + self.fermi_width = fermi_width + self.intensity = intensity + self.exponent = exponent + + def fermi_edge(self, x): + """ + Create the FE lineshape. + + Parameters + ---------- + x : arr + Numpy array containing the x axis of the peak. + + Returns + ------- + f : arr + Fermi edge lineshape. + + """ + k = 0.1 + fermi = 1 / (np.exp((self.edge - x) / (k * self.fermi_width)) + 1) + return fermi + + def power_law(self, x): + """ + Create the lineshape away from the FE following a power law. + + Parameters + ---------- + x : arr + Numpy array containing the x axis of the peak. + + Returns + ------- + f : arr + Power law lineshape. + + """ + power_law = np.exp(-1 * (x + self.edge) * self.exponent) + return power_law + + def function(self, x): + """ + Combine the fermi edge and power law lineshapes. + + The lineshape is scaled by the overall intensity. + + Parameters + ---------- + x : arr + Numpy array containing the x axis of the peak. + + Returns + ------- + f : arr + Output lineshape of the vacuum excitation. + + """ + if self.fermi_width != 0: + vac_exc = (self.fermi_edge(x)) * self.power_law(x) * self.intensity + return vac_exc + return None + + +class Tougaard: + """Class for simulating a Tougaard background lineshape.""" + + def __init__(self, B, C, D, Eg): + """ + U4 Tougaard lineshape based on 4 parameters. + + Parameters + ---------- + B : float + C : float + D : float + Eg : float + + Returns + ------- + None. + + """ + self.B = B + self.C = C + self.D = D + self.Eg = Eg + self.temp = 300 # Temperature in Kelvin + self.kb = 0.000086 # Boltzman constant + + def function(self, x): + """ + Create the Tougaard lineshape. + + The lineshape is of the form + F(x) = B*x/(C-x**2)**2 + D*x**2) if x > Eg + F(x) = 0 <= Eg + + Parameters + ---------- + x : arr + Numpy array containing the x axis of the peak. + + Returns + ------- + f : arr + Fermi edge lineshape. + + """ + warnings.simplefilter("ignore") + C = self.C * 20 + tougaard = ( + (self.B * x) + / ((C - x**2) ** 2 + self.D * x**2) + * 1 + / (np.exp((self.Eg - x) / (self.temp * self.kb)) + 1) + ) + + return tougaard diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/simulation/base_model/scatterers.py b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/simulation/base_model/scatterers.py new file mode 100644 index 0000000000000000000000000000000000000000..3290593f63354dae3cb9fe042fd5eb4b40638f83 --- /dev/null +++ b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/simulation/base_model/scatterers.py @@ -0,0 +1,180 @@ +# +# Copyright the xpsdeeplearning authors. +# +# This file is part of xpsdeeplearning. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. +# +""" +Basic definition of scattering objects for simulating spectra. +""" + +import json + +import numpy as np + +from xpsdeeplearning.simulation.base_model.peaks import ( + Gauss, + Lorentz, + Tougaard, + VacuumExcitation, +) +from xpsdeeplearning.simulation.base_model.spectra import SyntheticSpectrum + + +class Scatterer: + """Basic class for creating a scatterer.""" + + def __init__(self, label): + """ + Create a default loss function. + + The default goes from 0 to 200 eV with a + step size of 0.1 eV. + + Parameters + ---------- + label : str + String value for labeling the scatterer. + Allowed values: "default", "He", "H2", "O2", "N2". + + Returns + ------- + None. + + """ + self.label = label + self.loss_function = SyntheticSpectrum(0, 200, 0.1, label="loss_fn") + + self.gas_diameter = 0.2 # In nanometers + self.gas_cross_section = np.pi * (self.gas_diameter / 2) ** 2 + self.inelastic_xsect = 0.01 # in units of nm^3 + self.norm_factor = 1 + + def build_loss_from_json(self, input_datapath): + """ + Build the spectrum of the loss function. + + The components are taken from a scatterer loaded from a JSON + file. + + Parameters + ---------- + input_datapath : str + Filepath of the json file. + + Returns + ------- + None. + + """ + with open(input_datapath, "r") as json_file: + test = json.load(json_file) + + scatterer_dict = test[self.label] + self.inelastic_xsect = scatterer_dict["inelastic_xsect"] + self.norm_factor = scatterer_dict["norm_factor"] + + for i in scatterer_dict["loss_function"]: + if i["type"] == "Gauss": + self.loss_function.add_component( + Gauss( + i["params"]["position"], + i["params"]["width"], + i["params"]["intensity"], + ), + rebuild=False, + ) + elif i["type"] == "Lorentz": + self.loss_function.add_component( + Lorentz( + i["params"]["position"], + i["params"]["width"], + i["params"]["intensity"], + ), + rebuild=False, + ) + elif i["type"] == "VacuumExcitation": + self.loss_function.add_component( + VacuumExcitation( + i["params"]["edge"], + i["params"]["fermi_width"], + i["params"]["intensity"], + i["params"]["exponent"], + ), + rebuild=False, + ) + elif i["type"] == "Tougaard": + self.loss_function.add_component( + Tougaard( + i["params"]["B"], + i["params"]["C"], + i["params"]["D"], + i["params"]["Eg"], + ), + rebuild=False, + ) + self.loss_function.rebuild() + + +class ScatteringMedium: + """A scattering medium to simulate scattering of photoelectrons.""" + + def __init__(self, label): + """ + Initialize the medium with one scatterer. + + A ScatteringMedium contains one or more Scatterer objects. + In this case, only one Scatterer object is used, + depending on the input label. + + Parameters + ---------- + label : str + String value for choosing the scatterer. + Allowed values: "default", "He", "H2", "O2", "N2" + + Returns + ------- + None. + + """ + self.scatterer = Scatterer(label) + self.R = 8.314463e25 # Gas constant in nm^3.mbar.K^-1.mol^-1 + self.avagadro = 6.022141e23 # Avagadro contant + self.temp = 300 # Temperature in Kelvin + self.pressure = 1 # In mbar + self.distance = 0.80 # In millimeters + self.calc_density() + + def calc_density(self): + """ + Calculate the molecular density in units of particles per nm^3. + + Returns + ------- + None. + + """ + self.density = self.pressure / (self.R * self.temp) * self.avagadro + + def convert_distance(self): + """ + Calculate the distance from mm to nm. + + Returns + ------- + None. + + """ + self.distance *= 1000000 diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/simulation/base_model/spectra.py b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/simulation/base_model/spectra.py new file mode 100644 index 0000000000000000000000000000000000000000..6e28bd9cb3431c0f4648b70debf7240bc6f34456 --- /dev/null +++ b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/simulation/base_model/spectra.py @@ -0,0 +1,771 @@ +# +# Copyright the xpsdeeplearning authors. +# +# This file is part of xpsdeeplearning. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. +# +""" +Basic definition of classes and peak shapes for simulating spectra. +""" + +import os + +import numpy as np +from scipy.interpolate import interp1d +from scipy.signal import fftconvolve + +from xpsdeeplearning.simulation.base_model.converters.data_converter import ( + DataConverter, +) +from xpsdeeplearning.simulation.base_model.peaks import Gauss + + +def safe_arange_with_edges(start, stop, step): + """ + In order to avoid float point errors in the division by step. + + Parameters + ---------- + start : float + Smallest value. + stop : float + Biggest value. + step : float + Step size between points. + + Returns + ------- + ndarray + 1D array with values in the interval (start, stop), + incremented by step. + + """ + return step * np.arange(start / step, (stop + step) / step) + + +def _resample_array(y, x0, x1): + """ + Resample an array (y) which has the same initial spacing + of another array(x0), based on the spacing of a new + array(x1). + + Parameters + ---------- + y : array + Lineshape array. + x0 : array + x array with old spacing. + x1 : array + x array with new spacing. + + Returns + ------- + TYPE + DESCRIPTION. + + """ + func = interp1d(x0, y, axis=0, fill_value="extrapolate") + return func(x1) + + +class Spectrum: + """Basic class for a spectrum.""" + + def __init__(self, start, stop, step, label): + """ + Initialize numpy arrays for the x values and lineshape. + + The x values are defined using the start, stop, + and step values. + + Parameters + ---------- + start : float + Smallest x value. + stop : float + Biggest x value. + step : float + Step size between points. + label : str + Species label of the spectrum. + + Returns + ------- + None. + + """ + self.start = start + self.stop = stop + self.step = step + self.x = np.flip(safe_arange_with_edges(self.start, self.stop, self.step)) + self.lineshape = np.array([]) + self.clear_lineshape() + self.label = label + self.spectrum_type = None + + def clear_lineshape(self): + """ + Set the lineshape to an array of all zeros. + + The shape depends on the x axis of the spectrum. + + Returns + ------- + None. + + """ + self.lineshape = np.zeros( + int( + np.round( + (self.stop - self.start + self.step) / self.step, + decimals=1, + ) + ) + ) + self.x = np.flip(safe_arange_with_edges(self.start, self.stop, self.step)) + + def normalize(self): + """ + Normalize the sum of the lineshape to 1. + + Returns + ------- + None. + + """ + if np.sum(self.lineshape) != 0: + self.lineshape = self.lineshape / np.nansum(self.lineshape) + + def update_range(self): + """ + Update the x axis of the spectrum. + + Can be used when the start, stop, or stop values were udpated. + + Returns + ------- + None. + + """ + self.x = np.flip(safe_arange_with_edges(self.start, self.stop, self.step)) + + def resample(self, start, stop, step): + """ + Resample the x and lineshape arrays. + + Parameters + ---------- + start : int + New start value for the x array. + stop : int + New stop value for the x array. + step : int + New step value for the x array. + + Returns + ------- + None + + """ + new_x = np.flip(safe_arange_with_edges(start, stop, step)) + + self.lineshape = _resample_array(self.lineshape, self.x, new_x) + + self.start = start + self.stop = stop + self.step = step + self.update_range() + + +class MeasuredSpectrum(Spectrum): + """Class for loading a measured spectrum.""" + + def __init__(self, filepath): + """ + Load the data into a Spectrum object. + + The step size is automatically determined from the last data + points. + + Parameters + ---------- + filepath : str + Filepath of the .txt or .vms file with the data in the + format of x and y values. + + Returns + ------- + None. + + """ + self.filepath = filepath + data = self.load(filepath)[0] + + x = np.array(data["data"]["x"]) + x1 = np.roll(x, -1) + diff = np.abs(np.subtract(x, x1)) + self.step = np.round(np.min(diff[diff != 0]), 3) + x = x[diff != 0] + y = np.array(data["data"]["y0"])[diff != 0] + + self.start = np.round(np.min(x), 3) + self.stop = np.round(np.max(x), 3) + species = data["spectrum_type"] + " " + data["group_name"] + if not hasattr(self, "label"): + self.label = {species: 1.0} + + super().__init__(self.start, self.stop, self.step, self.label) + self.x = np.round(x, 3) + self.lineshape = y + + self.spectrum_type = self._distinguish_core_auger(species) + + def load(self, filepath): + """ + Load the data from a file. + + Can be either VAMAS or TXT. + + Parameters + ---------- + filepath : str + The file should be a .vms or .txt file. + + Returns + ------- + TYPE + DESCRIPTION. + + """ + self.converter = DataConverter() + self.converter.load(filepath) + if filepath.rsplit(".")[-1] == "vms": + for data in self.converter.data: + if data["settings"]["y_units"] == "counts": + y = np.array(data["data"]["y0"]) + # dwell = data["settings"]["dwell_time"] + # scans = data["scans"] + # y = y / dwell / scans + data["data"]["y0"] = list(y) + data["settings"]["y_units"] = "counts_per_second" + if data["settings"]["x_units"] == "kinetic energy": + data["settings"]["x_units"] = "binding energy" + excitation_energy = data["settings"]["excitation_energy"] + data["data"]["x"] = [ + excitation_energy - x for x in data["data"]["x"] + ] + + return self.converter.data + + def write(self, output_folder, new_filename): + """ + Write the spectrum to a new file. + + Parameters + ---------- + output_folder : str + Folder path to store the new reference spectrum. + new_filename : str + Filename of the new file. + Can have suffix .txt or .vms. + + Returns + ------- + None. + + """ + if new_filename.rsplit(".")[-1] == "vms": + if self.filepath.rsplit(".")[-1] == "txt": + raise TypeError("Cannot write a TXT spectrum to VAMAS.") + + self.converter.data[0]["settings"]["nr_values"] = self.x.shape[0] + + self.converter.data[0]["data"]["y0"] = self.lineshape + self.converter.data[0]["data"]["y1"] = _resample_array( + self.converter.data[0]["data"]["y1"], + self.converter.data[0]["data"]["x"], + self.x, + ) + + if self.converter.data[0]["settings"]["x_units"] == "binding energy": + self.converter.data[0]["settings"]["x_units"] = "kinetic energy" + excitation_energy = self.converter.data[0]["settings"][ + "excitation_energy" + ] + self.converter.data[0]["data"]["x"] = [ + np.round(excitation_energy - x, 3) for x in self.x + ] + else: + self.converter.data[0]["data"]["x"] = self.x + + filepath_new = os.path.join(output_folder, new_filename) + self.converter.write(filepath_new) + + print(f"Spectrum written to {new_filename}") + + def _distinguish_core_auger(self, label): + """ + Check if the spectrum is a core-level or Auger spectrum. + + Parameters + ---------- + label : str + Label of a measured spectrum. + + Returns + ------- + str + "auger" or "core_level". + + """ + core_levels = [ + "1s", + "2s", + "2p", + "3s", + "3p", + "3d", + "4s", + "4p", + "4d", + "4f", + "5s", + "5p", + "5d", + "5f", + "5g", + "VB", + "Survey", + "Fermi level", + ] + + if any(core_level in label for core_level in core_levels): + return "core_level" + return "auger" + + +class FittedSpectrum(MeasuredSpectrum): + """Class for loading and resizing a fitted spectrum.""" + + def load(self, filepath): + """ + Overwrite load method from the MeasuredSpectrum class. + + This is done to accomodate header of CasaXPS export and + associate the spectrum with a number. + + Parameters + ---------- + filepath: str + Filepath of the .txt file with the data in the format of + x and y values. + + Returns + ------- + label : dict + Name of the spectrum given in the first row of the xy file. + data : ndarray + 2D array with the x and y values from the file. + + """ + lines = [] + with open(filepath, "r") as file: + for line in file.readlines(): + lines += [line] + # This takes the species given in the first line + self.label = str(lines[0]).split(" ", maxsplit=2)[2].split(":")[0] + species = str(lines[0]).rsplit(":", maxsplit=1)[-1] + self.number = int(str(lines[0]).split(" ", maxsplit=2)[1].split(":")[1]) + lines = [[float(i) for i in line.split()] for line in lines[8:]] + xy_data = np.array(lines)[:, 2:] + + data = [ + { + "data": { + "x": list(xy_data[:, 0]), + "y0": list(xy_data[:, 1]), + }, + "spectrum_type": species, + "group_name": "mixed", + } + ] + return data + + +class SyntheticSpectrum(Spectrum): + """Class for simulating a SyntheticSpectrum.""" + + def __init__(self, start, stop, step, label): + """ + Initialize an x array using the start, stop, and step values. + + Parameters + ---------- + start : float + Smallest x value. + stop : float + Biggest x value. + step : float + Step size of the x array. + label : str + Species label of the spectrum. + + Returns + ------- + None. + + """ + super().__init__(start, stop, step, label) + self.spectrum_type = "synthetic" + self.components = [] + + def build_line(self): + """ + Build the lineshape. + + The lineshape is build by calling the function method on each + of the components. + + Returns + ------- + None. + + """ + self.clear_lineshape() + for component in self.components: + y = np.array([component.function(x) for x in self.x]) + self.lineshape = np.add(self.lineshape, y) + + def add_component(self, component, rebuild=True): + """ + Adding a Peak component to the spectrum. + + Parameters + ---------- + component : Peak + A peak object that needs to have a method "function". + rebuild : bool, optional + If rebuild, the lineshape is rebuild including the + new component. The default is True. + + Returns + ------- + None. + + """ + self.components += [component] + if rebuild: + self.rebuild() + + def remove_component(self, comp_idx): + """ + Remove a specific component and rebuild the lineshape. + + Parameters + ---------- + comp_idx : int + Index of the component in the self.components list. + + Returns + ------- + None. + + """ + del self.components[comp_idx] + self.rebuild() + + def rebuild(self): + """ + Update the x values and then rebuild the lineshape. + + Returns + ------- + None. + + """ + self.update_range() + self.build_line() + + +class SimulatedSpectrum(Spectrum): + """Class for simulating a spectrum.""" + + def __init__(self, start, stop, step, label): + """ + Initialize an x and lineshape array. + + The simulated spectrum is created by changes to the resolution, + S/N ratio and x-axis of a spectrum as well as by simulation of + gas phase scattering. At first, set all change parameters to + None. + + Parameters + ---------- + start : float + Smallest x value. + stop : float + Biggest x value. + step : float + Step size of the x array. + label : str + Species label of the spectrum. + + Returns + ------- + None. + + """ + super().__init__(start, stop, step, label) + self.spectrum_type = "simulated" + self.shift_x = None + self.signal_to_noise = None + self.fwhm = None + self.resolution = None + self.scatterer = None + self.pressure = None + self.distance = None + + def shift_horizontal(self, shift_x): + """ + Shift the output lineshape by some eV. + + Parameters + ---------- + shift_x : int + shift_x is in eV. + shift_x has to be between -8 and 8 to be valid + + Returns + ------- + None. + + """ + if shift_x is None: + pass + else: + # scale the shift by the step size + shift = int(np.round(shift_x / self.step, 1)) + + begin_value = self.lineshape[0] + end_value = self.lineshape[-1] + + # Edge handling by concatenating the first/last value + # so that the lineshape shape is conserved. + if shift_x < 0: + self.lineshape = np.concatenate( + ( + np.full(-shift, begin_value), + self.lineshape[:shift], + ) + ) + + elif shift_x > 0: + self.lineshape = np.concatenate( + (self.lineshape[shift:], np.full(shift, end_value)) + ) + else: + pass + + self.shift_x = shift_x + + def add_noise(self, signal_to_noise): + """ + Add noise from a Poisson distribution to the lineshape. + + Parameters + ---------- + signal_to_noise : int + Integer value for the amount of noise to be added. + + Returns + ------- + None. + """ + if signal_to_noise == 0 or signal_to_noise is None: + pass + else: + intensity_max = np.max(self.lineshape) + intensity_min = np.min(self.lineshape) + + intensity_diff = intensity_max - intensity_min + noise = intensity_diff / signal_to_noise * 10 + + # A poisson distributed noise is multplied by the noise + # factor and added to the lineshape. + lamb = 1000 + poisson_noise = noise * np.random.poisson(lamb, self.lineshape.shape) / lamb + + self.lineshape = self.lineshape + poisson_noise + + def change_resolution(self, fwhm): + """ + Apply Gaussian instrumental broadening. + + This method broadens a spectrum assuming a Gaussian kernel. + The width of the kernel is determined by the Full Width at + Half Maximum (FWHM). + + Parameters + ---------- + fwhm : int + The FWHM of the broadening Gaussian. + + Returns + ------- + None. + + """ + if fwhm: + sigma = fwhm / (2.0 * np.sqrt(2.0 * np.log(2.0))) + + # To preserve the position of spectral lines, the + # broadening function must be centered at + # N//2 - (1-N%2) = N//2 + N%2 - 1. + len_x = len(self.x) + step = self.step + gauss_x = (np.arange(len_x, dtype=int) - sum(divmod(len_x, 2)) + 1) * step + + # The broadening spectrum is a synthetic spectrum. + broadening_spectrum = SyntheticSpectrum( + gauss_x[0], gauss_x[-1], step, label="Gauss" + ) + broadening_spectrum.add_component( + Gauss(position=0, width=sigma, intensity=1) + ) + + # This assures that the edges are handled correctly. + len_y = len(self.lineshape) + y = np.concatenate( + ( + np.ones(len_y) * self.lineshape[0], + self.lineshape, + np.ones(len_y) * self.lineshape[-1], + ) + ) + + # This performs the convolution of the initial lineshape + # with the Gaussian kernel. + # Note: The convolution is performed in the Fourier space. + result = fftconvolve(y, broadening_spectrum.lineshape, mode="same") + result = result[len_y:-len_y] + + self.lineshape = result + self.fwhm = fwhm + + def scatter_in_gas(self, label="He", distance=0.8, pressure=1.0): + """ + Simulate scattering through a gas phase/thin film. + + First the convolved spectra are dotted with the + factors vector to scale all the inelastic scatterd spectra by + the Poisson and angular factors. Then the elastically + scattered and non-scattered spectra are scaled by their + respective factors. + + Parameters + ---------- + label : str, optional + Label of the scatterer. Can be "He","H2","N2" or "default". + The default is "He". + distance : float, optional + Distance (in mm) the electrons travel in the gas. + The default is 0.8. + pressure : float, optional + Pressure of the scattering medium in mbar. + The default is 1.0. + + Returns + ------- + None. + + """ + if label in ["He", "H2", "N2", "O2"]: + from .scatterers import ScatteringMedium + + medium = ScatteringMedium(label) + # Loss function and lineshape need to have the same step + # size. + medium.scatterer.loss_function.step = self.step + medium.pressure = pressure + medium.distance = distance + # Calculate ScatteringMedium attributes based on the + # inputs. + medium.convert_distance() + medium.calc_density() + + # Build the loss function using the parameters in a + # json file. + input_datapath = os.path.join( + os.path.dirname(os.path.abspath(__file__)).partition("simulation")[0], + "data", + "scatterers.json", + ) + medium.scatterer.build_loss_from_json(input_datapath) + loss_fn = medium.scatterer.loss_function + loss_lineshape = loss_fn.lineshape + + if np.sum(loss_lineshape) != 0: + # Normalize the lineshape of the loss function. + loss_lineshape /= np.sum(loss_lineshape) + + y = self.lineshape + + # move the minimum of the lineshape to 0. + min_value = np.min(y) + y -= min_value + + loss = loss_lineshape + + # Pad the imput spectrum with zeros so that it has the same + # dimensions as the loss function. + input_spec_padded = np.pad( + y, + (loss.shape[0] - y.shape[0], 0), + "constant", + constant_values=0, + ) + + # Take Fourier transform of the input spectrum and the + # loss function. + fft_input_spec = np.fft.fft(input_spec_padded) + fft_loss = np.fft.fft(loss) + + # Calculate the poisson factor for inelastic scattering. + poisson_factor = ( + medium.distance * medium.scatterer.inelastic_xsect * medium.density + ) + norm_factor = medium.scatterer.norm_factor + total_factor = poisson_factor * norm_factor + + exp_factor = np.exp(-1 * poisson_factor) + + # Convolution in real space = Multiplication in Fourier space. + fft_total = exp_factor * np.multiply( + fft_input_spec, np.exp(total_factor * fft_loss) + ) + + # Take the inverse Fourier transform of the convolved spectrum. + total = np.real(np.fft.ifft(fft_total)[-len(y) :]) + result = total + min_value + + self.lineshape = result + + self.scatterer = label + self.pressure = pressure + self.distance = distance + + elif label is None: + pass + else: + print("Please enter a valid scatterer label!") diff --git a/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/simulation/params/__pycache__/__init__.cpython-310.pyc b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/simulation/params/__pycache__/__init__.cpython-310.pyc new file mode 100644 index 0000000000000000000000000000000000000000..758f6f16b4d75d7acab380f9f7ecb09c3e7aab9d Binary files /dev/null and b/material/dataset/xpsdeeplearning/.venv/lib/python3.10/site-packages/xpsdeeplearning/simulation/params/__pycache__/__init__.cpython-310.pyc differ