INSTRUCTION stringlengths 1 46.3k | RESPONSE stringlengths 75 80.2k |
|---|---|
Find all possible sigma values and corresponding rotation angles
within a sigma value cutoff with known rotation axis in cubic system.
The algorithm for this code is from reference, Acta Cryst, A40,108(1984)
Args:
cutoff (integer): the cutoff of sigma values.
r_axis (list... | def enum_sigma_cubic(cutoff, r_axis):
"""
Find all possible sigma values and corresponding rotation angles
within a sigma value cutoff with known rotation axis in cubic system.
The algorithm for this code is from reference, Acta Cryst, A40,108(1984)
Args:
cutoff (inte... |
Find all possible sigma values and corresponding rotation angles
within a sigma value cutoff with known rotation axis in rhombohedral system.
The algorithm for this code is from reference, Acta Cryst, A45,505(1989).
Args:
cutoff (integer): the cutoff of sigma values.
r_a... | def enum_sigma_rho(cutoff, r_axis, ratio_alpha):
"""
Find all possible sigma values and corresponding rotation angles
within a sigma value cutoff with known rotation axis in rhombohedral system.
The algorithm for this code is from reference, Acta Cryst, A45,505(1989).
Args:
... |
Find all possible sigma values and corresponding rotation angles
within a sigma value cutoff with known rotation axis in tetragonal system.
The algorithm for this code is from reference, Acta Cryst, B46,117(1990)
Args:
cutoff (integer): the cutoff of sigma values.
r_axis... | def enum_sigma_tet(cutoff, r_axis, c2_a2_ratio):
"""
Find all possible sigma values and corresponding rotation angles
within a sigma value cutoff with known rotation axis in tetragonal system.
The algorithm for this code is from reference, Acta Cryst, B46,117(1990)
Args:
... |
Find all possible sigma values and corresponding rotation angles
within a sigma value cutoff with known rotation axis in orthorhombic system.
The algorithm for this code is from reference, Scipta Metallurgica 27, 291(1992)
Args:
cutoff (integer): the cutoff of sigma values.
... | def enum_sigma_ort(cutoff, r_axis, c2_b2_a2_ratio):
"""
Find all possible sigma values and corresponding rotation angles
within a sigma value cutoff with known rotation axis in orthorhombic system.
The algorithm for this code is from reference, Scipta Metallurgica 27, 291(1992)
... |
Find all possible plane combinations for GBs given a rotaion axis and angle for
cubic system, and classify them to different categories, including 'Twist',
'Symmetric tilt', 'Normal tilt', 'Mixed' GBs.
Args:
plane_cutoff (integer): the cutoff of plane miller index.
r_axi... | def enum_possible_plane_cubic(plane_cutoff, r_axis, r_angle):
"""
Find all possible plane combinations for GBs given a rotaion axis and angle for
cubic system, and classify them to different categories, including 'Twist',
'Symmetric tilt', 'Normal tilt', 'Mixed' GBs.
Args:
... |
Find all possible rotation angle for the given sigma value.
Args:
sigma (integer):
sigma value provided
r_axis (list of three integers, e.g. u, v, w
or four integers, e.g. u, v, t, w for hex/rho system only):
the rotation axis ... | def get_rotation_angle_from_sigma(sigma, r_axis, lat_type='C', ratio=None):
"""
Find all possible rotation angle for the given sigma value.
Args:
sigma (integer):
sigma value provided
r_axis (list of three integers, e.g. u, v, w
or... |
By linear operation of csl lattice vectors to get the best corresponding
slab lattice. That is the area of a,b vectors (within the surface plane)
is the smallest, the c vector first, has shortest length perpendicular
to surface [h,k,l], second, has shortest length itself.
Args:
... | def slab_from_csl(csl, surface, normal, trans_cry, max_search=20, quick_gen=False):
"""
By linear operation of csl lattice vectors to get the best corresponding
slab lattice. That is the area of a,b vectors (within the surface plane)
is the smallest, the c vector first, has shortest leng... |
Reduce integer array mat's determinant mag times by linear combination
of its row vectors, so that the new array after rotation (r_matrix) is
still an integer array
Args:
mat (3 by 3 array): input matrix
mag (integer): reduce times for the determinant
r_matri... | def reduce_mat(mat, mag, r_matrix):
"""
Reduce integer array mat's determinant mag times by linear combination
of its row vectors, so that the new array after rotation (r_matrix) is
still an integer array
Args:
mat (3 by 3 array): input matrix
mag (intege... |
Transform a float vector to a surface miller index with integers.
Args:
vec (1 by 3 array float vector): input float vector
Return:
the surface miller index of the input vector. | def vec_to_surface(vec):
"""
Transform a float vector to a surface miller index with integers.
Args:
vec (1 by 3 array float vector): input float vector
Return:
the surface miller index of the input vector.
"""
miller = [None] * 3
index = ... |
Adds a Spectrum for plotting.
Args:
label (str): Label for the Spectrum. Must be unique.
spectrum: Spectrum object
color (str): This is passed on to matplotlib. E.g., "k--" indicates
a dashed black line. If None, a color will be chosen based on
... | def add_spectrum(self, label, spectrum, color=None):
"""
Adds a Spectrum for plotting.
Args:
label (str): Label for the Spectrum. Must be unique.
spectrum: Spectrum object
color (str): This is passed on to matplotlib. E.g., "k--" indicates
a d... |
Add a dictionary of doses, with an optional sorting function for the
keys.
Args:
dos_dict: dict of {label: Dos}
key_sort_func: function used to sort the dos_dict keys. | def add_spectra(self, spectra_dict, key_sort_func=None):
"""
Add a dictionary of doses, with an optional sorting function for the
keys.
Args:
dos_dict: dict of {label: Dos}
key_sort_func: function used to sort the dos_dict keys.
"""
if key_sort_fu... |
Get a matplotlib plot showing the DOS.
Args:
xlim: Specifies the x-axis limits. Set to None for automatic
determination.
ylim: Specifies the y-axis limits. | def get_plot(self, xlim=None, ylim=None):
"""
Get a matplotlib plot showing the DOS.
Args:
xlim: Specifies the x-axis limits. Set to None for automatic
determination.
ylim: Specifies the y-axis limits.
"""
plt = pretty_plot(12, 8)
... |
Apply the transformation.
Args:
structure: input structure
return_ranked_list (bool/int): Boolean stating whether or not
multiple structures are returned. If return_ranked_list is
an int, that number of structures is returned.
Returns:
... | def apply_transformation(self, structure, return_ranked_list=False):
"""
Apply the transformation.
Args:
structure: input structure
return_ranked_list (bool/int): Boolean stating whether or not
multiple structures are returned. If return_ranked_list is
... |
Save matplotlib plot to a file.
Args:
filename: Filename to write to.
img_format: Image format to use. Defaults to EPS. | def save_plot(self, filename, img_format="eps", **kwargs):
"""
Save matplotlib plot to a file.
Args:
filename: Filename to write to.
img_format: Image format to use. Defaults to EPS.
"""
plt = self.get_plot(**kwargs)
plt.savefig(filename, format=i... |
For this transformation, the apply_transformation method will return
only the ordered structure with the lowest Ewald energy, to be
consistent with the method signature of the other transformations.
However, all structures are stored in the all_structures attribute in
the transformation... | def apply_transformation(self, structure, return_ranked_list=False):
"""
For this transformation, the apply_transformation method will return
only the ordered structure with the lowest Ewald energy, to be
consistent with the method signature of the other transformations.
However,... |
Returns most primitive cell for structure.
Args:
structure: A structure
Returns:
The same structure in a conventional standard setting | def apply_transformation(self, structure):
"""
Returns most primitive cell for structure.
Args:
structure: A structure
Returns:
The same structure in a conventional standard setting
"""
sga = SpacegroupAnalyzer(structure, symprec=self.symprec,
... |
Discretizes the site occupancies in the structure.
Args:
structure: disordered Structure to discretize occupancies
Returns:
A new disordered Structure with occupancies discretized | def apply_transformation(self, structure):
"""
Discretizes the site occupancies in the structure.
Args:
structure: disordered Structure to discretize occupancies
Returns:
A new disordered Structure with occupancies discretized
"""
if structure.is... |
Returns a copy of structure with lattice parameters
and sites scaled to the same degree as the relaxed_structure.
Arg:
structure (Structure): A structurally similar structure in
regards to crystal and site positions. | def apply_transformation(self, structure):
"""
Returns a copy of structure with lattice parameters
and sites scaled to the same degree as the relaxed_structure.
Arg:
structure (Structure): A structurally similar structure in
regards to crystal and site positi... |
Makes LibxcFunc obey the general json interface used in pymatgen for
easier serialization. | def as_dict(self):
"""
Makes LibxcFunc obey the general json interface used in pymatgen for
easier serialization.
"""
return {"name": self.name,
"@module": self.__class__.__module__,
"@class": self.__class__.__name__} |
Converts a lattice object to LammpsBox, and calculates the symmetry
operation used.
Args:
lattice (Lattice): Input lattice.
origin: A (3,) array/list of floats setting lower bounds of
simulation box. Default to (0, 0, 0).
Returns:
LammpsBox, SymmOp | def lattice_2_lmpbox(lattice, origin=(0, 0, 0)):
"""
Converts a lattice object to LammpsBox, and calculates the symmetry
operation used.
Args:
lattice (Lattice): Input lattice.
origin: A (3,) array/list of floats setting lower bounds of
simulation box. Default to (0, 0, 0).
... |
Converts a structure to a LammpsData object with no force field
parameters and topologies.
Args:
structure (Structure): Input structure.
ff_elements ([str]): List of strings of elements that must be
present due to force field settings but not necessarily in
the structure... | def structure_2_lmpdata(structure, ff_elements=None, atom_style="charge"):
"""
Converts a structure to a LammpsData object with no force field
parameters and topologies.
Args:
structure (Structure): Input structure.
ff_elements ([str]): List of strings of elements that must be
... |
Volume of simulation box. | def volume(self):
"""
Volume of simulation box.
"""
m = self._matrix
return np.dot(np.cross(m[0], m[1]), m[2]) |
Returns the string representation of simulation box in LAMMPS
data file format.
Args:
significant_figures (int): No. of significant figures to
output for box settings. Default to 6.
Returns:
String representation | def get_string(self, significant_figures=6):
"""
Returns the string representation of simulation box in LAMMPS
data file format.
Args:
significant_figures (int): No. of significant figures to
output for box settings. Default to 6.
Returns:
... |
Exports a periodic structure object representing the simulation
box.
Return:
Structure | def structure(self):
"""
Exports a periodic structure object representing the simulation
box.
Return:
Structure
"""
masses = self.masses
atoms = self.atoms.copy()
if "nx" in atoms.columns:
atoms.drop(["nx", "ny", "nz"], axis=1, in... |
Returns the string representation of LammpsData, essentially
the string to be written to a file.
Args:
distance (int): No. of significant figures to output for
box settings (bounds and tilt) and atomic coordinates.
Default to 6.
velocity (int): No... | def get_string(self, distance=6, velocity=8, charge=3):
"""
Returns the string representation of LammpsData, essentially
the string to be written to a file.
Args:
distance (int): No. of significant figures to output for
box settings (bounds and tilt) and atom... |
Writes LammpsData to file.
Args:
filename (str): Filename.
distance (int): No. of significant figures to output for
box settings (bounds and tilt) and atomic coordinates.
Default to 6.
velocity (int): No. of significant figures to output for
... | def write_file(self, filename, distance=6, velocity=8, charge=3):
"""
Writes LammpsData to file.
Args:
filename (str): Filename.
distance (int): No. of significant figures to output for
box settings (bounds and tilt) and atomic coordinates.
... |
Breaks down LammpsData to building blocks
(LammpsBox, ForceField and a series of Topology).
RESTRICTIONS APPLIED:
1. No complex force field defined not just on atom
types, where the same type or equivalent types of topology
may have more than one set of coefficients.
... | def disassemble(self, atom_labels=None, guess_element=True,
ff_label="ff_map"):
"""
Breaks down LammpsData to building blocks
(LammpsBox, ForceField and a series of Topology).
RESTRICTIONS APPLIED:
1. No complex force field defined not just on atom
... |
Constructor that parses a file.
Args:
filename (str): Filename to read.
atom_style (str): Associated atom_style. Default to "full".
sort_id (bool): Whether sort each section by id. Default to
True. | def from_file(cls, filename, atom_style="full", sort_id=False):
"""
Constructor that parses a file.
Args:
filename (str): Filename to read.
atom_style (str): Associated atom_style. Default to "full".
sort_id (bool): Whether sort each section by id. Default to... |
Constructor building LammpsData from a ForceField object and a
list of Topology objects. Do not support intermolecular
topologies since a Topology object includes data for ONE
molecule or structure only.
Args:
box (LammpsBox): Simulation box.
ff (ForceField): For... | def from_ff_and_topologies(cls, box, ff, topologies, atom_style="full"):
"""
Constructor building LammpsData from a ForceField object and a
list of Topology objects. Do not support intermolecular
topologies since a Topology object includes data for ONE
molecule or structure only.... |
Simple constructor building LammpsData from a structure without
force field parameters and topologies.
Args:
structure (Structure): Input structure.
ff_elements ([str]): List of strings of elements that must
be present due to force field settings but not
... | def from_structure(cls, structure, ff_elements=None, atom_style="charge"):
"""
Simple constructor building LammpsData from a structure without
force field parameters and topologies.
Args:
structure (Structure): Input structure.
ff_elements ([str]): List of string... |
Saves object to a file in YAML format.
Args:
filename (str): Filename. | def to_file(self, filename):
"""
Saves object to a file in YAML format.
Args:
filename (str): Filename.
"""
d = {"mass_info": self.mass_info,
"nonbond_coeffs": self.nonbond_coeffs,
"topo_coeffs": self.topo_coeffs}
yaml = YAML(typ="s... |
Another constructor that creates an instance from a molecule.
Covalent bonds and other bond-based topologies (angles and
dihedrals) can be automatically determined. Cannot be used for
non bond-based topologies, e.g., improper dihedrals.
Args:
molecule (Molecule): Input molec... | def from_bonding(cls, molecule, bond=True, angle=True, dihedral=True,
tol=0.1, **kwargs):
"""
Another constructor that creates an instance from a molecule.
Covalent bonds and other bond-based topologies (angles and
dihedrals) can be automatically determined. Cannot b... |
Constructor that reads in a file in YAML format.
Args:
filename (str): Filename. | def from_file(cls, filename):
"""
Constructor that reads in a file in YAML format.
Args:
filename (str): Filename.
"""
yaml = YAML(typ="safe")
with open(filename, "r") as f:
d = yaml.load(f)
return cls.from_dict(d) |
Read at most nlines lines from file filename.
If nlines is < 0, the entire file is read. | def _read_nlines(filename, nlines):
"""
Read at most nlines lines from file filename.
If nlines is < 0, the entire file is read.
"""
if nlines < 0:
with open(filename, 'r') as fh:
return fh.readlines()
lines = []
with open(filename, 'r') as fh:
for lineno, line i... |
Helper function to parse formatted text structured like:
value1 value2 ... sep key1, key2 ...
key_nums is a list giving the number of keys for each line. 0 if line should be skipped.
sep is a string denoting the character that separates the keys from the value (None if
no separator is present).
R... | def _dict_from_lines(lines, key_nums, sep=None):
"""
Helper function to parse formatted text structured like:
value1 value2 ... sep key1, key2 ...
key_nums is a list giving the number of keys for each line. 0 if line should be skipped.
sep is a string denoting the character that separates the keys... |
Convert string into integer
Raise:
TypeError if string is not a valid integer | def _int_from_str(string):
"""
Convert string into integer
Raise:
TypeError if string is not a valid integer
"""
float_num = float(string)
int_num = int(float_num)
if float_num == int_num:
return int_num
else:
# Needed to handle pseudos with fractional charge
... |
String representation. | def to_string(self, verbose=0):
"""String representation."""
lines = []
app = lines.append
app("<%s: %s>" % (self.__class__.__name__, self.basename))
app(" summary: " + self.summary.strip())
app(" number of valence electrons: %s" % self.Z_val)
app(" maximum ang... |
Convert obj into a pseudo. Accepts:
* Pseudo object.
* string defining a valid path. | def as_pseudo(cls, obj):
"""
Convert obj into a pseudo. Accepts:
* Pseudo object.
* string defining a valid path.
"""
return obj if isinstance(obj, cls) else cls.from_file(obj) |
Pymatgen :class:`Element`. | def element(self):
"""Pymatgen :class:`Element`."""
try:
return Element.from_Z(self.Z)
except (KeyError, IndexError):
return Element.from_Z(int(self.Z)) |
Compute and erturn MD5 hash value. | def compute_md5(self):
"""Compute and erturn MD5 hash value."""
import hashlib
with open(self.path, "rt") as fh:
text = fh.read()
m = hashlib.md5(text.encode("utf-8"))
return m.hexdigest() |
Copy the pseudopotential to a temporary a file and returns a new pseudopotential object.
Useful for unit tests in which we have to change the content of the file.
Args:
tmpdir: If None, a new temporary directory is created and files are copied here
else tmpdir is used. | def as_tmpfile(self, tmpdir=None):
"""
Copy the pseudopotential to a temporary a file and returns a new pseudopotential object.
Useful for unit tests in which we have to change the content of the file.
Args:
tmpdir: If None, a new temporary directory is created and files are... |
The path of the djrepo file. None if file does not exist. | def djrepo_path(self):
"""The path of the djrepo file. None if file does not exist."""
root, ext = os.path.splitext(self.filepath)
path = root + ".djrepo"
return path |
Returns a :class:`Hint` object with the suggested value of ecut [Ha] and
pawecutdg [Ha] for the given accuracy.
ecut and pawecutdg are set to zero if no hint is available.
Args:
accuracy: ["low", "normal", "high"] | def hint_for_accuracy(self, accuracy="normal"):
"""
Returns a :class:`Hint` object with the suggested value of ecut [Ha] and
pawecutdg [Ha] for the given accuracy.
ecut and pawecutdg are set to zero if no hint is available.
Args:
accuracy: ["low", "normal", "high"]
... |
True if self provides hints on the cutoff energy. | def has_hints(self):
"""
True if self provides hints on the cutoff energy.
"""
for acc in ["low", "normal", "high"]:
try:
if self.hint_for_accuracy(acc) is None:
return False
except KeyError:
return False
... |
Calls Abinit to compute the internal tables for the application of the
pseudopotential part. Returns :class:`PspsFile` object providing methods
to plot and analyze the data or None if file is not found or it's not readable.
Args:
ecut: Cutoff energy in Hartree.
pawecutdg... | def open_pspsfile(self, ecut=20, pawecutdg=None):
"""
Calls Abinit to compute the internal tables for the application of the
pseudopotential part. Returns :class:`PspsFile` object providing methods
to plot and analyze the data or None if file is not found or it's not readable.
A... |
Parse the FHI abinit header. Example:
Troullier-Martins psp for element Sc Thu Oct 27 17:33:22 EDT 1994
21.00000 3.00000 940714 zatom, zion, pspdat
1 1 2 0 2001 .00000 pspcod,pspxc,lmax,lloc,mmax,r2well
1.80626423934776 .22824404... | def fhi_header(filename, ppdesc):
"""
Parse the FHI abinit header. Example:
Troullier-Martins psp for element Sc Thu Oct 27 17:33:22 EDT 1994
21.00000 3.00000 940714 zatom, zion, pspdat
1 1 2 0 2001 .00000 pspcod,pspxc,lmax,l... |
Parse the HGH abinit header. Example:
Hartwigsen-Goedecker-Hutter psp for Ne, from PRB58, 3641 (1998)
10 8 010605 zatom,zion,pspdat
3 1 1 0 2001 0 pspcod,pspxc,lmax,lloc,mmax,r2well | def hgh_header(filename, ppdesc):
"""
Parse the HGH abinit header. Example:
Hartwigsen-Goedecker-Hutter psp for Ne, from PRB58, 3641 (1998)
10 8 010605 zatom,zion,pspdat
3 1 1 0 2001 0 pspcod,pspxc,lmax,lloc,mmax,r2well
"""
lines = _read_nlines(filenam... |
Parse the ONCVPSP abinit header. Example:
Li ONCVPSP r_core= 2.01 3.02
3.0000 3.0000 140504 zatom,zion,pspd
8 2 1 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg
2 2 ... | def oncvpsp_header(filename, ppdesc):
"""
Parse the ONCVPSP abinit header. Example:
Li ONCVPSP r_core= 2.01 3.02
3.0000 3.0000 140504 zatom,zion,pspd
8 2 1 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000 0.00000... |
Parse the TM abinit header. Example:
Troullier-Martins psp for element Fm Thu Oct 27 17:28:39 EDT 1994
100.00000 14.00000 940714 zatom, zion, pspdat
1 1 3 0 2001 .00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.085 6.246 0 2.8... | def tm_header(filename, ppdesc):
"""
Parse the TM abinit header. Example:
Troullier-Martins psp for element Fm Thu Oct 27 17:28:39 EDT 1994
100.00000 14.00000 940714 zatom, zion, pspdat
1 1 3 0 2001 .00000 pspcod,pspxc,lmax,llo... |
Parse the PAW abinit header. Examples:
Paw atomic data for element Ni - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.0.5
28.000 18.000 20061204 : zatom,zion,pspdat
7 7 2 0 350 0. : pspcod,pspxc,lmax,lloc,mmax,r2well
paw3 1305 ... | def paw_header(filename, ppdesc):
"""
Parse the PAW abinit header. Examples:
Paw atomic data for element Ni - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.0.5
28.000 18.000 20061204 : zatom,zion,pspdat
7 7 2 0 350 0. : pspcod,... |
Analyze the files contained in directory dirname.
Args:
dirname: directory path
exclude_exts: list of file extensions that should be skipped.
exclude_fnames: list of file names that should be skipped.
Returns:
List of pseudopotential objects. | def scan_directory(self, dirname, exclude_exts=(), exclude_fnames=()):
"""
Analyze the files contained in directory dirname.
Args:
dirname: directory path
exclude_exts: list of file extensions that should be skipped.
exclude_fnames: list of file names that sh... |
Read the pseudopotential descriptor from file filename.
Returns:
Pseudopotential descriptor. None if filename is not a valid pseudopotential file.
Raises:
`PseudoParserError` if fileformat is not supported. | def read_ppdesc(self, filename):
"""
Read the pseudopotential descriptor from file filename.
Returns:
Pseudopotential descriptor. None if filename is not a valid pseudopotential file.
Raises:
`PseudoParserError` if fileformat is not supported.
"""
... |
Read and parse a pseudopotential file. Main entry point for client code.
Returns:
pseudopotential object or None if filename is not a valid pseudopotential file. | def parse(self, filename):
"""
Read and parse a pseudopotential file. Main entry point for client code.
Returns:
pseudopotential object or None if filename is not a valid pseudopotential file.
"""
path = os.path.abspath(filename)
# Only PAW supports XML at p... |
This function receives a dictionary with the parameters defining the
radial mesh and returns a `ndarray` with the mesh | def _eval_grid(grid_params):
"""
This function receives a dictionary with the parameters defining the
radial mesh and returns a `ndarray` with the mesh
"""
eq = grid_params.get("eq").replace(" ", "")
istart, iend = int(grid_params.get("istart")), int(grid_params.get("iend... |
Parse the first occurence of func_name in the XML file. | def _parse_radfunc(self, func_name):
"""Parse the first occurence of func_name in the XML file."""
node = self.root.find(func_name)
grid = node.attrib["grid"]
values = np.array([float(s) for s in node.text.split()])
return self.rad_grids[grid], values, node.attrib |
Parse all the nodes with tag func_name in the XML file. | def _parse_all_radfuncs(self, func_name):
"""Parse all the nodes with tag func_name in the XML file."""
for node in self.root.findall(func_name):
grid = node.attrib["grid"]
values = np.array([float(s) for s in node.text.split()])
yield self.rad_grids[grid], values, n... |
The all-electron radial density. | def ae_core_density(self):
"""The all-electron radial density."""
mesh, values, attrib = self._parse_radfunc("ae_core_density")
return RadialFunction(mesh, values) |
The pseudized radial density. | def pseudo_core_density(self):
"""The pseudized radial density."""
mesh, values, attrib = self._parse_radfunc("pseudo_core_density")
return RadialFunction(mesh, values) |
Dictionary with the AE partial waves indexed by state. | def ae_partial_waves(self):
"""Dictionary with the AE partial waves indexed by state."""
ae_partial_waves = OrderedDict()
for mesh, values, attrib in self._parse_all_radfuncs("ae_partial_wave"):
state = attrib["state"]
#val_state = self.valence_states[state]
a... |
Dictionary with the pseudo partial waves indexed by state. | def pseudo_partial_waves(self):
"""Dictionary with the pseudo partial waves indexed by state."""
pseudo_partial_waves = OrderedDict()
for (mesh, values, attrib) in self._parse_all_radfuncs("pseudo_partial_wave"):
state = attrib["state"]
#val_state = self.valence_states[st... |
Dictionary with the PAW projectors indexed by state. | def projector_functions(self):
"""Dictionary with the PAW projectors indexed by state."""
projector_functions = OrderedDict()
for (mesh, values, attrib) in self._parse_all_radfuncs("projector_function"):
state = attrib["state"]
#val_state = self.valence_states[state]
... |
This function *generates* a predefined list of matplotlib figures with minimal input from the user. | def yield_figs(self, **kwargs): # pragma: no cover
"""
This function *generates* a predefined list of matplotlib figures with minimal input from the user.
"""
yield self.plot_densities(title="PAW densities", show=False)
yield self.plot_waves(title="PAW waves", show=False)
... |
Plot the PAW densities.
Args:
ax: matplotlib :class:`Axes` or None if a new figure should be created.
Returns:
`matplotlib` figure | def plot_densities(self, ax=None, **kwargs):
"""
Plot the PAW densities.
Args:
ax: matplotlib :class:`Axes` or None if a new figure should be created.
Returns:
`matplotlib` figure
"""
ax, fig, plt = get_ax_fig_plt(ax)
ax.grid(True)
... |
Plot the AE and the pseudo partial waves.
Args:
ax: matplotlib :class:`Axes` or None if a new figure should be created.
fontsize: fontsize for legends and titles
Returns: `matplotlib` figure | def plot_waves(self, ax=None, fontsize=12, **kwargs):
"""
Plot the AE and the pseudo partial waves.
Args:
ax: matplotlib :class:`Axes` or None if a new figure should be created.
fontsize: fontsize for legends and titles
Returns: `matplotlib` figure
"""
... |
Plot the PAW projectors.
Args:
ax: matplotlib :class:`Axes` or None if a new figure should be created.
Returns: `matplotlib` figure | def plot_projectors(self, ax=None, fontsize=12, **kwargs):
"""
Plot the PAW projectors.
Args:
ax: matplotlib :class:`Axes` or None if a new figure should be created.
Returns: `matplotlib` figure
"""
ax, fig, plt = get_ax_fig_plt(ax)
title = kwargs.po... |
Find all pseudos in the directory tree starting from top.
Args:
top: Top of the directory tree
exts: List of files extensions. if exts == "all_files"
we try to open all files in top
exclude_dirs: Wildcard used to exclude directories.
return: :cla... | def from_dir(cls, top, exts=None, exclude_dirs="_*"):
"""
Find all pseudos in the directory tree starting from top.
Args:
top: Top of the directory tree
exts: List of files extensions. if exts == "all_files"
we try to open all files in top
... |
True if table is complete i.e. all elements with Z < zmax have at least on pseudopotential | def is_complete(self, zmax=118):
"""
True if table is complete i.e. all elements with Z < zmax have at least on pseudopotential
"""
for z in range(1, zmax):
if not self[z]: return False
return True |
Return a list with all the the possible combination of pseudos
for the given list of element_symbols.
Each item is a list of pseudopotential objects.
Example::
table.all_combinations_for_elements(["Li", "F"]) | def all_combinations_for_elements(self, element_symbols):
"""
Return a list with all the the possible combination of pseudos
for the given list of element_symbols.
Each item is a list of pseudopotential objects.
Example::
table.all_combinations_for_elements(["Li", "... |
Return the pseudo with the given chemical symbol.
Args:
symbols: String with the chemical symbol of the element
allow_multi: By default, the method raises ValueError
if multiple occurrences are found. Use allow_multi to prevent this.
Raises:
ValueErr... | def pseudo_with_symbol(self, symbol, allow_multi=False):
"""
Return the pseudo with the given chemical symbol.
Args:
symbols: String with the chemical symbol of the element
allow_multi: By default, the method raises ValueError
if multiple occurrences are ... |
Return the pseudos with the given chemical symbols.
Raises:
ValueError if one of the symbols is not found or multiple occurences are present. | def pseudos_with_symbols(self, symbols):
"""
Return the pseudos with the given chemical symbols.
Raises:
ValueError if one of the symbols is not found or multiple occurences are present.
"""
pseudos = self.select_symbols(symbols, ret_list=True)
found_symbols ... |
Return a :class:`PseudoTable` with the pseudopotentials with the given list of chemical symbols.
Args:
symbols: str or list of symbols
Prepend the symbol string with "-", to exclude pseudos.
ret_list: if True a list of pseudos is returned instead of a :class:`PseudoTable... | def select_symbols(self, symbols, ret_list=False):
"""
Return a :class:`PseudoTable` with the pseudopotentials with the given list of chemical symbols.
Args:
symbols: str or list of symbols
Prepend the symbol string with "-", to exclude pseudos.
ret_list:... |
A pretty ASCII printer for the periodic table, based on some filter_function.
Args:
stream: file-like object
filter_function:
A filtering function that take a Pseudo as input and returns a boolean.
For example, setting filter_function = lambda p: p.Z_val ... | def print_table(self, stream=sys.stdout, filter_function=None):
"""
A pretty ASCII printer for the periodic table, based on some filter_function.
Args:
stream: file-like object
filter_function:
A filtering function that take a Pseudo as input and returns ... |
Return string with data in tabular form. | def to_table(self, filter_function=None):
"""Return string with data in tabular form."""
table = []
for p in self:
if filter_function is not None and filter_function(p): continue
table.append([p.basename, p.symbol, p.Z_val, p.l_max, p.l_local, p.xc, p.type])
retur... |
Sort the table according to the value of attribute attrname.
Return:
New class:`PseudoTable` object | def sorted(self, attrname, reverse=False):
"""
Sort the table according to the value of attribute attrname.
Return:
New class:`PseudoTable` object
"""
attrs = []
for i, pseudo in self:
try:
a = getattr(pseudo, attrname)
... |
Return a new :class:`PseudoTable` with pseudos sorted by Z | def sort_by_z(self):
"""Return a new :class:`PseudoTable` with pseudos sorted by Z"""
return self.__class__(sorted(self, key=lambda p: p.Z)) |
Select only those pseudopotentials for which condition is True.
Return new class:`PseudoTable` object.
Args:
condition:
Function that accepts a :class:`Pseudo` object and returns True or False. | def select(self, condition):
"""
Select only those pseudopotentials for which condition is True.
Return new class:`PseudoTable` object.
Args:
condition:
Function that accepts a :class:`Pseudo` object and returns True or False.
"""
return self.... |
Return new class:`PseudoTable` object with pseudos in the given rows of the periodic table.
rows can be either a int or a list of integers. | def select_rows(self, rows):
"""
Return new class:`PseudoTable` object with pseudos in the given rows of the periodic table.
rows can be either a int or a list of integers.
"""
if not isinstance(rows, (list, tuple)): rows = [rows]
return self.__class__([p for p in self if... |
Flexible method to get any data using the Materials Project REST
interface. Generally used by other methods for more specific queries.
Format of REST return is *always* a list of dict (regardless of the
number of pieces of data returned. The general format is as follows:
[{"material_id... | def get_data(self, chemsys_formula_id, data_type="vasp", prop=""):
"""
Flexible method to get any data using the Materials Project REST
interface. Generally used by other methods for more specific queries.
Format of REST return is *always* a list of dict (regardless of the
numbe... |
Flexible method to get any data using the Materials Project REST
interface. Generally used by other methods for more specific queries.
Unlike the :func:`get_data`_, this method queries the task collection
for specific run information.
Format of REST return is *always* a list of dict (re... | def get_task_data(self, chemsys_formula_id, prop=""):
"""
Flexible method to get any data using the Materials Project REST
interface. Generally used by other methods for more specific queries.
Unlike the :func:`get_data`_, this method queries the task collection
for specific run ... |
Get a list of Structures corresponding to a chemical system, formula,
or materials_id.
Args:
chemsys_formula_id (str): A chemical system (e.g., Li-Fe-O),
or formula (e.g., Fe2O3) or materials_id (e.g., mp-1234).
final (bool): Whether to get the final structure, o... | def get_structures(self, chemsys_formula_id, final=True):
"""
Get a list of Structures corresponding to a chemical system, formula,
or materials_id.
Args:
chemsys_formula_id (str): A chemical system (e.g., Li-Fe-O),
or formula (e.g., Fe2O3) or materials_id (e... |
Finds matching structures on the Materials Project site.
Args:
filename_or_structure: filename or Structure object
Returns:
A list of matching structures.
Raises:
MPRestError | def find_structure(self, filename_or_structure):
"""
Finds matching structures on the Materials Project site.
Args:
filename_or_structure: filename or Structure object
Returns:
A list of matching structures.
Raises:
MPRestError
"""
... |
Get a list of ComputedEntries or ComputedStructureEntries corresponding
to a chemical system, formula, or materials_id or full criteria.
Args:
chemsys_formula_id_criteria (str/dict): A chemical system
(e.g., Li-Fe-O), or formula (e.g., Fe2O3) or materials_id
... | def get_entries(self, chemsys_formula_id_criteria, compatible_only=True,
inc_structure=None, property_data=None,
conventional_unit_cell=False, sort_by_e_above_hull=False):
"""
Get a list of ComputedEntries or ComputedStructureEntries corresponding
to a che... |
A helper function to get all entries necessary to generate
a pourbaix diagram from the rest interface.
Args:
chemsys ([str]): A list of elements comprising the chemical
system, e.g. ['Li', 'Fe'] | def get_pourbaix_entries(self, chemsys):
"""
A helper function to get all entries necessary to generate
a pourbaix diagram from the rest interface.
Args:
chemsys ([str]): A list of elements comprising the chemical
system, e.g. ['Li', 'Fe']
"""
... |
Get a Structure corresponding to a material_id.
Args:
material_id (str): Materials Project material_id (a string,
e.g., mp-1234).
final (bool): Whether to get the final structure, or the initial
(pre-relaxation) structure. Defaults to True.
co... | def get_structure_by_material_id(self, material_id, final=True,
conventional_unit_cell=False):
"""
Get a Structure corresponding to a material_id.
Args:
material_id (str): Materials Project material_id (a string,
e.g., mp-1234).
... |
Get a ComputedEntry corresponding to a material_id.
Args:
material_id (str): Materials Project material_id (a string,
e.g., mp-1234).
compatible_only (bool): Whether to return only "compatible"
entries. Compatible entries are entries that have been
... | def get_entry_by_material_id(self, material_id, compatible_only=True,
inc_structure=None, property_data=None,
conventional_unit_cell=False):
"""
Get a ComputedEntry corresponding to a material_id.
Args:
material_id (s... |
Get a BandStructure corresponding to a material_id.
REST Endpoint: https://www.materialsproject.org/rest/v2/materials/<mp-id>/vasp/bandstructure or
https://www.materialsproject.org/rest/v2/materials/<mp-id>/vasp/bandstructure_uniform
Args:
material_id (str): Materials Project mater... | def get_bandstructure_by_material_id(self, material_id, line_mode=True):
"""
Get a BandStructure corresponding to a material_id.
REST Endpoint: https://www.materialsproject.org/rest/v2/materials/<mp-id>/vasp/bandstructure or
https://www.materialsproject.org/rest/v2/materials/<mp-id>/vas... |
Helper method to get a list of ComputedEntries in a chemical system.
For example, elements = ["Li", "Fe", "O"] will return a list of all
entries in the Li-Fe-O chemical system, i.e., all LixOy,
FexOy, LixFey, LixFeyOz, Li, Fe and O phases. Extremely useful for
creating phase diagrams of ... | def get_entries_in_chemsys(self, elements, compatible_only=True,
inc_structure=None, property_data=None,
conventional_unit_cell=False):
"""
Helper method to get a list of ComputedEntries in a chemical system.
For example, elements = [... |
Submits a list of structures to the Materials Project as SNL files.
The argument list mirrors the arguments for the StructureNL object,
except that a list of structures with the same metadata is used as an
input.
.. note::
As of now, this MP REST feature is open only to a s... | def submit_structures(self, structures, authors, projects=None,
references='', remarks=None, data=None,
histories=None, created_at=None):
"""
Submits a list of structures to the Materials Project as SNL files.
The argument list mirrors the argu... |
Submits a list of StructureNL to the Materials Project site.
.. note::
As of now, this MP REST feature is open only to a select group of
users. Opening up submissions to all users is being planned for
the future.
Args:
snl (StructureNL/[StructureNL]): A... | def submit_snl(self, snl):
"""
Submits a list of StructureNL to the Materials Project site.
.. note::
As of now, this MP REST feature is open only to a select group of
users. Opening up submissions to all users is being planned for
the future.
Args:... |
Delete earlier submitted SNLs.
.. note::
As of now, this MP REST feature is open only to a select group of
users. Opening up submissions to all users is being planned for
the future.
Args:
snl_ids: List of SNL ids.
Raises:
MPRestErr... | def delete_snl(self, snl_ids):
"""
Delete earlier submitted SNLs.
.. note::
As of now, this MP REST feature is open only to a select group of
users. Opening up submissions to all users is being planned for
the future.
Args:
snl_ids: List... |
Query for submitted SNLs.
.. note::
As of now, this MP REST feature is open only to a select group of
users. Opening up submissions to all users is being planned for
the future.
Args:
criteria (dict): Query criteria.
Returns:
A dict... | def query_snl(self, criteria):
"""
Query for submitted SNLs.
.. note::
As of now, this MP REST feature is open only to a select group of
users. Opening up submissions to all users is being planned for
the future.
Args:
criteria (dict): Q... |
Assimilates all vasp run directories beneath a particular
directory using BorgQueen to obtain structures, and then submits thhem
to the Materials Project as SNL files. VASP related meta data like
initial structure and final energies are automatically incorporated.
.. note::
... | def submit_vasp_directory(self, rootdir, authors, projects=None,
references='', remarks=None, master_data=None,
master_history=None, created_at=None,
ncpus=None):
"""
Assimilates all vasp run directories beneath a ... |
Gets the cohesive for a material (eV per formula unit). Cohesive energy
is defined as the difference between the bulk energy and the sum of
total DFT energy of isolated atoms for atom elements in the bulk.
Args:
material_id (str): Materials Project material_id, e.g. 'mp-123'.... | def get_cohesive_energy(self, material_id, per_atom=False):
"""
Gets the cohesive for a material (eV per formula unit). Cohesive energy
is defined as the difference between the bulk energy and the sum of
total DFT energy of isolated atoms for atom elements in the bulk.
Ar... |
Gets a reaction from the Materials Project.
Args:
reactants ([str]): List of formulas
products ([str]): List of formulas
Returns:
rxn | def get_reaction(self, reactants, products):
"""
Gets a reaction from the Materials Project.
Args:
reactants ([str]): List of formulas
products ([str]): List of formulas
Returns:
rxn
"""
return self._make_request("/reaction",
... |
Get a substrate list for a material id. The list is in order of
increasing elastic energy if a elastic tensor is available for
the material_id. Otherwise the list is in order of increasing
matching area.
Args:
material_id (str): Materials Project material_id, e.g. 'mp-123'.
... | def get_substrates(self, material_id, number=50, orient=None):
"""
Get a substrate list for a material id. The list is in order of
increasing elastic energy if a elastic tensor is available for
the material_id. Otherwise the list is in order of increasing
matching area.
... |
Gets surface data for a material. Useful for Wulff shapes.
Reference for surface data:
Tran, R., Xu, Z., Radhakrishnan, B., Winston, D., Sun, W., Persson, K.
A., & Ong, S. P. (2016). Data Descripter: Surface energies of elemental
crystals. Scientific Data, 3(160080), 1–13.
http... | def get_surface_data(self, material_id, inc_structures=False):
"""
Gets surface data for a material. Useful for Wulff shapes.
Reference for surface data:
Tran, R., Xu, Z., Radhakrishnan, B., Winston, D., Sun, W., Persson, K.
A., & Ong, S. P. (2016). Data Descripter: Surface ene... |
Constructs a Wulff shape for a material.
Args:
material_id (str): Materials Project material_id, e.g. 'mp-123'.
Returns:
pymatgen.analysis.wulff.WulffShape | def get_wulff_shape(self, material_id):
"""
Constructs a Wulff shape for a material.
Args:
material_id (str): Materials Project material_id, e.g. 'mp-123'.
Returns:
pymatgen.analysis.wulff.WulffShape
"""
from pymatgen.symmetry.analyzer import Spac... |
Gets critical reactions between two reactants.
Get critical reactions ("kinks" in the mixing ratio where
reaction products change) between two reactants. See the
`pymatgen.analysis.interface_reactions` module for more info.
Args:
reactant1 (str): Chemical formula for reacta... | def get_interface_reactions(self, reactant1, reactant2,
open_el=None, relative_mu=None,
use_hull_energy=False):
"""
Gets critical reactions between two reactants.
Get critical reactions ("kinks" in the mixing ratio where
re... |
Parses a powerful and simple string criteria and generates a proper
mongo syntax criteria.
Args:
criteria_string (str): A string representing a search criteria.
Also supports wild cards. E.g.,
something like "*2O" gets converted to
{'pretty_fo... | def parse_criteria(criteria_string):
"""
Parses a powerful and simple string criteria and generates a proper
mongo syntax criteria.
Args:
criteria_string (str): A string representing a search criteria.
Also supports wild cards. E.g.,
something... |
returns the maximum pairwise electronegativity difference | def max_electronegativity(self):
'''
returns the maximum pairwise electronegativity difference
'''
maximum = 0
for e1, e2 in combinations(self.elements, 2):
if abs(Element(e1).X - Element(e2).X) > maximum:
maximum = abs(Element(e1).X - Element(e2).X)
... |
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