model/nn/_graph_mixin.py

# This file is a part of the `nequip` package. Please see LICENSE and README at the root for information on using it.
from typing import Dict, Any, Sequence, Union, Optional, Final
from collections import OrderedDict

import torch

from e3nn.o3._irreps import Irreps

from onescience.datapipes.materials.nequip import AtomicDataDict


class GraphModuleMixin:
    r"""Mixin parent class for ``torch.nn.Module``s that act on and return ``AtomicDataDict.Type`` graph data.

    All such classes should call ``_init_irreps`` in their ``__init__`` functions with information on the data fields they expect, require, and produce, as well as their corresponding irreps.
    """

    _is_graph_module_mixin: Final[bool] = True
    # ^ to identify `GraphModuleMixin` types from `torch.package`d models (see https://pytorch.org/docs/stable/package.html#torch-package-sharp-edges)

    def _init_irreps(
        self,
        irreps_in: Optional[Dict[str, Any]] = None,
        my_irreps_in: Optional[Dict[str, Any]] = None,
        required_irreps_in: Optional[Sequence[str]] = None,
        irreps_out: Optional[Dict[str, Any]] = None,
    ):
        """Setup the expected data fields and their irreps for this graph module.

        ``None`` is a valid irreps in the context for anything that is invariant but not well described by an ``e3nn.o3.Irreps``. An example are edge indexes in a graph, which are invariant but are integers, not ``0e`` scalars.

        Args:
            irreps_in (dict): maps names of all input fields from previous modules or
                data to their corresponding irreps
            my_irreps_in (dict): maps names of fields to the irreps they must have for
                this graph module. Will be checked for consistancy with ``irreps_in``
            required_irreps_in: sequence of names of fields that must be present in
                ``irreps_in``, but that can have any irreps.
            irreps_out (dict): mapping names of fields that are modified/output by
                this graph module to their irreps.
        """
        # pattern to handle mutable defaults
        irreps_in = {} if irreps_in is None else irreps_in
        my_irreps_in = {} if my_irreps_in is None else my_irreps_in
        required_irreps_in = () if required_irreps_in is None else required_irreps_in
        irreps_out = {} if irreps_out is None else irreps_out

        irreps_in = AtomicDataDict._fix_irreps_dict(irreps_in)

        # positions are *always* 1o, and always present
        if AtomicDataDict.POSITIONS_KEY in irreps_in:
            if irreps_in[AtomicDataDict.POSITIONS_KEY] != Irreps("1x1o"):
                raise ValueError(
                    f"Positions must have irreps 1o, got instead `{irreps_in[AtomicDataDict.POSITIONS_KEY]}`"
                )
        irreps_in[AtomicDataDict.POSITIONS_KEY] = Irreps("1o")

        # edges are also always present
        if AtomicDataDict.EDGE_INDEX_KEY in irreps_in:
            if irreps_in[AtomicDataDict.EDGE_INDEX_KEY] is not None:
                raise ValueError(
                    f"Edge indexes must have irreps None, got instead `{irreps_in[AtomicDataDict.EDGE_INDEX_KEY]}`"
                )
        irreps_in[AtomicDataDict.EDGE_INDEX_KEY] = None

        # atom types are also always present
        if AtomicDataDict.ATOM_TYPE_KEY in irreps_in:
            if irreps_in[AtomicDataDict.ATOM_TYPE_KEY] is not None:
                raise ValueError(
                    f"atom types must have irreps None, got instead `{irreps_in[AtomicDataDict.ATOM_TYPE_KEY]}`"
                )
        irreps_in[AtomicDataDict.ATOM_TYPE_KEY] = None

        my_irreps_in = AtomicDataDict._fix_irreps_dict(my_irreps_in)

        irreps_out = AtomicDataDict._fix_irreps_dict(irreps_out)
        # Confirm compatibility:
        # with my_irreps_in
        for k in my_irreps_in:
            if k in irreps_in and irreps_in[k] != my_irreps_in[k]:
                raise ValueError(
                    f"The given input irreps {irreps_in[k]} for field '{k}' is incompatible with this configuration {type(self)}; should have been {my_irreps_in[k]}"
                )
        # with required_irreps_in
        for k in required_irreps_in:
            if k not in irreps_in:
                raise ValueError(
                    f"This {type(self)} requires field '{k}' to be in irreps_in"
                )
        # Save stuff
        self.irreps_in = irreps_in
        # The output irreps of any graph module are whatever inputs it has, overwritten with whatever outputs it has.
        new_out = irreps_in.copy()
        new_out.update(irreps_out)
        self.irreps_out = new_out

    def _add_independent_irreps(self, irreps: Dict[str, Any]):
        """
        Insert some independent irreps that need to be exposed to the self.irreps_in and self.irreps_out.
        The terms that have already appeared in the irreps_in will be removed.

        Args:
            irreps (dict): maps names of all new fields
        """

        irreps = {
            key: irrep for key, irrep in irreps.items() if key not in self.irreps_in
        }
        irreps_in = AtomicDataDict._fix_irreps_dict(irreps)
        irreps_out = AtomicDataDict._fix_irreps_dict(
            {key: irrep for key, irrep in irreps.items() if key not in self.irreps_out}
        )
        self.irreps_in.update(irreps_in)
        self.irreps_out.update(irreps_out)

    @torch.jit.unused
    def _get_metadata_contributions(self) -> Dict[str, str]:
        """Override to provide dynamic metadata at compilation time.

        Modules can override this to contribute metadata based on their current state (e.g., learned parameters).
        Called by GraphModel during compilation.
        All values must be strings.

        Returns:
            Dict[str, str]: Metadata key-value pairs. Can override static config values (e.g., per_edge_type_cutoff) or add new keys.
        """
        return {}


class SequentialGraphNetwork(GraphModuleMixin, torch.nn.Sequential):
    r"""A ``torch.nn.Sequential`` of ``GraphModuleMixin``s.

    Args:
        modules (list or dict of ``GraphModuleMixin``s): the sequence of graph modules. If a list, the modules will be named ``"module0", "module1", ...``.
    """

    def __init__(
        self,
        modules: Union[Sequence[GraphModuleMixin], Dict[str, GraphModuleMixin]],
    ):
        if isinstance(modules, dict):
            module_list = list(modules.values())
        else:
            module_list = list(modules)
        # check in/out irreps compatible
        for m1, m2 in zip(module_list, module_list[1:]):
            assert AtomicDataDict._irreps_compatible(m1.irreps_out, m2.irreps_in), (
                f"Incompatible irreps_out from {type(m1).__name__} for input to {type(m2).__name__}: {m1.irreps_out} -> {m2.irreps_in}"
            )
        self._init_irreps(
            irreps_in=module_list[0].irreps_in,
            my_irreps_in=module_list[0].irreps_in,
            irreps_out=module_list[-1].irreps_out,
        )
        # torch.nn.Sequential will name children correctly if passed an OrderedDict
        if isinstance(modules, dict):
            modules = OrderedDict(modules)
        else:
            modules = OrderedDict((f"module{i}", m) for i, m in enumerate(module_list))
        super().__init__(modules)

    @torch.jit.unused
    def append(self, name: str, module: GraphModuleMixin) -> None:
        r"""Append a module to the SequentialGraphNetwork.

        Args:
            name (str): the name for the module
            module (GraphModuleMixin): the module to append
        """
        assert AtomicDataDict._irreps_compatible(self.irreps_out, module.irreps_in)
        self.add_module(name, module)
        self.irreps_out = dict(module.irreps_out)
        return

    @torch.jit.unused
    def insert(
        self,
        name: str,
        module: GraphModuleMixin,
        after: Optional[str] = None,
        before: Optional[str] = None,
    ) -> None:
        """Insert a module after the module with name ``after``.

        Args:
            name: the name of the module to insert
            module: the moldule to insert
            after: the module to insert after
            before: the module to insert before
        """

        if (before is None) is (after is None):
            raise ValueError("Only one of before or after argument needs to be defined")
        elif before is None:
            insert_location = after
        else:
            insert_location = before

        # This checks names, etc.
        self.add_module(name, module)
        # Now insert in the right place by overwriting
        names = list(self._modules.keys())
        modules = list(self._modules.values())
        idx = names.index(insert_location)
        if before is None:
            idx += 1
        names.insert(idx, name)
        modules.insert(idx, module)

        self._modules = OrderedDict(zip(names, modules))

        module_list = list(self._modules.values())

        # sanity check the compatibility
        if idx > 0:
            assert AtomicDataDict._irreps_compatible(
                module_list[idx - 1].irreps_out, module.irreps_in
            )
        if len(module_list) > idx:
            assert AtomicDataDict._irreps_compatible(
                module_list[idx + 1].irreps_in, module.irreps_out
            )

        # insert the new irreps_out to the later modules
        for module_id, next_module in enumerate(module_list[idx + 1 :]):
            next_module._add_independent_irreps(module.irreps_out)

        # update the final wrapper irreps_out
        self.irreps_out = dict(module_list[-1].irreps_out)

        return

    # Copied from https://pytorch.org/docs/stable/_modules/torch/nn/modules/container.html#Sequential
    # with type annotations added
    def forward(self, input: AtomicDataDict.Type) -> AtomicDataDict.Type:
        for module in self:
            input = module(input)
        return input