From df9027f06a0beb9ed112e38e08657f1072efd378 Mon Sep 17 00:00:00 2001 From: "@jmmshn" Date: Thu, 22 Feb 2024 12:13:36 -0800 Subject: [PATCH 01/32] lint --- .pre-commit-config.yaml | 73 +++++--------- pyproject.toml | 111 +++++++++++--------- src/pyrho/charge_density.py | 196 +++++++++++++++++++----------------- src/pyrho/pgrid.py | 16 +-- src/pyrho/utils.py | 23 +++-- src/pyrho/vis/scatter.py | 9 +- tests/conftest.py | 2 + tests/vis/test_scatter.py | 1 - 8 files changed, 223 insertions(+), 208 deletions(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 0137b3b..13a2ec5 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -1,63 +1,36 @@ default_language_version: python: python3 -exclude: '^src/atomate2/vasp/schemas/calc_types/' repos: -- repo: https://github.com/charliermarsh/ruff-pre-commit - rev: v0.0.250 - hooks: - - id: ruff - args: [--fix] -- repo: https://github.com/pre-commit/pre-commit-hooks - rev: v4.4.0 - hooks: - - id: check-yaml - - id: fix-encoding-pragma - args: [--remove] - - id: end-of-file-fixer - - id: trailing-whitespace -- repo: https://github.com/psf/black - rev: 22.12.0 - hooks: - - id: black -- repo: https://github.com/asottile/blacken-docs - rev: v1.12.1 - hooks: - - id: blacken-docs - additional_dependencies: [black] - exclude: README.md -- repo: https://github.com/pycqa/flake8 - rev: 6.0.0 - hooks: - - id: flake8 - entry: pflake8 - files: ^src/ - additional_dependencies: - - pyproject-flake8==6.0.0 - - flake8-bugbear==22.12.6 - - flake8-typing-imports==1.14.0 - - flake8-docstrings==1.6.0 - - flake8-rst-docstrings==0.3.0 - - flake8-rst==0.8.0 -- repo: https://github.com/pre-commit/pygrep-hooks - rev: v1.10.0 - hooks: - - id: python-use-type-annotations - - id: rst-backticks - - id: rst-directive-colons - - id: rst-inline-touching-normal +- repo: https://github.com/astral-sh/ruff-pre-commit + # Ruff version. + rev: v0.1.8 + hooks: + # Run the linter. + - id: ruff + args: [ --fix ] + # Run the formatter. + - id: ruff-format - repo: https://github.com/pre-commit/mirrors-mypy - rev: v0.991 + rev: v1.5.1 hooks: - id: mypy files: ^src/ + args: + - --namespace-packages + - --explicit-package-bases additional_dependencies: - tokenize-rt==4.1.0 - types-pkg_resources==0.1.2 - - types-paramiko - repo: https://github.com/codespell-project/codespell - rev: v2.2.2 + rev: v2.2.6 hooks: - id: codespell - stages: [commit, commit-msg] - args: [--ignore-words-list, 'titel,statics,ba,nd,te'] - types_or: [python, rst, markdown] + name: codespell + description: Checks for common misspellings in text files. + entry: codespell + language: python + types: [text] + args: [ + --ignore-words-list, 'titel,statics,ba,nd,te,mater,commun,vise,dscribe', + --skip, "*.ipynb,./tests,*paper*", + ] \ No newline at end of file diff --git a/pyproject.toml b/pyproject.toml index 262162b..734a89d 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -54,60 +54,77 @@ homepage = "https://materialsproject.github.io/pyrho/" repository = "https://materialsproject.github.io/pyrho" [tool.ruff] -# Enable pycodestyle (`E`) and Pyflakes (`F`) codes by default. -select = ["E", "F"] -ignore = [] - -# Allow autofix for all enabled rules (when `--fix`) is provided. -fixable = ["E", "F"] -unfixable = [] - -# Exclude a variety of commonly ignored directories. -exclude = [ - ".bzr", - ".direnv", - ".eggs", - ".git", - ".hg", - ".mypy_cache", - ".nox", - ".pants.d", - ".pytype", - ".ruff_cache", - ".svn", - ".tox", - ".venv", - "__pypackages__", - "_build", - "buck-out", - "build", - "dist", - "node_modules", - "venv", +src = ["src",] +extend-exclude = ["docs", "tests"] +line-length = 88 +indent-width = 4 +# By default, ruff only uses all "E" (pycodestyle) and "F" (pyflakes) rules. +# Here we append to the defaults. +select = [ + # (flake8-builtins) detect shadowing of python builtin symbols by variables and arguments. + # Attributes are OK (which is why A003) is not included here. + "A001", + "A002", + # (useless expression): Expressions that aren't assigned to anything are typically bugs. + "B018", + # (pydocstyle) Docstring-related rules. A large subset of these are ignored by the + # "convention=google" setting, we set under tool.ruff.pydocstyle. + "D", + # (pycodestyle) pycodestyle rules + "E", + # (pyflakes) pyflakes rules + "F", + # (isort) detect improperly sorted imports + "I001", + # (pylint) use all pylint rules from categories "Convention", "Error", and "Warning" (ruff + # currently implements only a subset of pylint's rules) + "PLE", + "PLW", + # (no commented out code) keep commented out code blocks out of the codebase + # "ERA001", + # (ruff-specific) Enable all ruff-specific checks (i.e. not ports of + # functionality from an existing linter). + "RUF", + # (private member access) Flag access to `_`-prefixed symbols. By default the various special + # methods on `NamedTuple` are ignored (e.g. `_replace`). + "SLF001", + # (flake8-type-checking) Auto-sort imports into TYPE_CHECKING blocks depending on whether + # they are runtime or type-only imports. + "TCH", + # (banned-api) Flag use of banned APIs. See tool.ruff.flake8-tidy-imports.banned-api for details. + "TID251", + # (disallow print statements) keep debugging statements out of the codebase + "T20", + # (f-strings) use f-strings instead of .format() + "UP032", + # (invalid escape sequence) flag errant backslashes + "W605", ] -# Same as Black. -line-length = 120 +[tool.ruff.lint] +# Enable Pyflakes (`F`) and a subset of the pycodestyle (`E`). +select = ["E4", "E7", "E9", "F", "D", "I001", "TCH"] +ignore = ["E203", "E501", "F401"] -[tool.versioningit.vcs] -default-tag = "0.0.1" -method = "git" +[tool.ruff.format] +# Like Black, use double quotes for strings. +quote-style = "double" + +# Like Black, indent with spaces, rather than tabs. +indent-style = "space" -[tool.isort] -profile = "black" +# Like Black, respect magic trailing commas. +skip-magic-trailing-comma = false -[tool.flake8] -max-line-length = 120 -max-doc-length = 120 -select = "C, E, F, W, B, B950" -extend-ignore = "E203, W503, E501, F401, RST21" -min-python-version = "3.8.0" -docstring-convention = "numpy" -rst-roles = "class, func, ref, obj" +# Like Black, automatically detect the appropriate line ending. +line-ending = "auto" -[tool.pydocstyle] -ignore = "D100,D203,D213,D405,D415" +[tool.ruff.lint.pydocstyle] +convention = "google" +[tool.versioningit.vcs] +default-tag = "0.0.1" +method = "git" [tool.mypy] ignore_missing_imports = true diff --git a/src/pyrho/charge_density.py b/src/pyrho/charge_density.py index 354754f..5f7f5b1 100644 --- a/src/pyrho/charge_density.py +++ b/src/pyrho/charge_density.py @@ -5,19 +5,25 @@ import math import warnings from dataclasses import dataclass -from typing import Dict, List, Tuple, Union +from typing import TYPE_CHECKING import numpy as np import numpy.typing as npt from monty.dev import deprecated from monty.json import MSONable +from pymatgen.analysis.structure_matcher import ElementComparator, StructureMatcher from pymatgen.core.lattice import Lattice -from pymatgen.core.structure import Structure from pymatgen.io.vasp import Chgcar, Poscar, VolumetricData from pyrho.pgrid import PGrid from pyrho.utils import get_sc_interp +if TYPE_CHECKING: + from typing import Dict, List, Tuple, Union + + from pymatgen.core.structure import Structure + + __all__ = ["ChargeDensity"] @@ -27,7 +33,7 @@ class ChargeDensity(MSONable): Defines a charge density with a PGrid object along with the atomic structure. - Attributes + Attributes: ---------- pgrids: Dict[str, PGrid] Dictionaries whose values are periodic ``PGrid`` objects @@ -64,7 +70,7 @@ def normalized_data(self) -> dict[str, npt.NDArray]: Since different codes use different normalization methods for volumetric data we should convert them to the same units (electrons / Angstrom^3) - Returns + Returns: ------- dict[str, NDArray]: The normalized data in units of (electrons / Angstrom^3) @@ -91,7 +97,7 @@ def normalized_pgrids(self) -> dict[str, PGrid]: Since different codes use different normalization methods for volumetric data we should convert them to the same units (electrons / Angstrom^3) - Returns + Returns: ------- dict[str, PGrid]: The normalized pgrids in units of (electrons / Angstrom^3) @@ -131,7 +137,7 @@ def from_pmg( - 'vasp' sum of the data / number of grid points == number of electrons - None/"none" no normalization - Returns + Returns: ------- ChargeDensity: The charge density object @@ -170,7 +176,7 @@ def get_data_in_cube(self, s: float, ngrid: int, key: str = "total") -> npt.NDAr key: The key to read from ``self.normalized_data`` - Returns + Returns: ------- NDArray: Regridded data in a ngrid x ngrid x ngrid array @@ -202,7 +208,7 @@ def get_transformed( up_sample: The factor to scale up the sampling of the grid data using Fourier interpolation - Returns + Returns: ------- ChargeDensity: The transformed ChargeDensity object @@ -255,19 +261,34 @@ def to_Chgcar(self) -> Chgcar: Scale and convert each key in the pgrids dictionary and create a ``Chgcar`` object - Returns + Returns: ------- Chgcar: The charge density object + """ + self.to_VolumetricData(cls=Chgcar, normalization="vasp") + + def to_VolumetricData( + self, cls=VolumetricData, normalization: str = "vasp" + ) -> VolumetricData: + """Convert the charge density to a ``pymatgen.io.vasp.outputs.VolumetricData`` object. + + Scale and convert each key in the pgrids dictionary and create a ``VolumetricData`` object + + Returns: + ------- + VolumetricData: + The charge density object + """ struct = self.structure.copy() data_dict = {} for k, v in self.normalized_data.items(): data_dict[k] = _scaled_data( - v, lattice=self.structure.lattice, normalization="vasp" + v, lattice=self.structure.lattice, normalization=normalization ) - return Chgcar(Poscar(struct), data=data_dict) + return cls(Poscar(structure=struct), data_dict) @classmethod def from_file( @@ -283,7 +304,7 @@ def from_file( The pymatgen object to read from the file (default: Chgcar). the `from_file` method from this class will be called to read the file. - Returns + Returns: ------- ChargeDensity: The ChargeDensity object @@ -304,88 +325,81 @@ def from_hdf5( The pymatgen object to read from the file (default: Chgcar). the `from_file` method from this class will be called to read the file. - Returns + Returns: ------- ChargeDensity: The ChargeDensity object """ return cls.from_pmg(pmg_obj.from_hdf5(filename)) - # - # _, new_rho = get_sc_interp(self.rho, sc_mat, grid_sizes=grid_out) - # new_rho = new_rho.reshape(grid_out) - # - # grid_shifts = [ - # int(t * g) for t, g in zip(translation - np.round(translation), grid_out) - # ] - # - # new_rho = roll_array(new_rho, grid_shifts) - # return self.__class__.from_rho(new_rho, new_structure) - - -# class SpinChargeDensity(MSONable, ChargeABC): -# def __init__(self, chargeden_dict: Dict, aug_charge: Dict = None): -# """ -# Wrapper class that parses multiple sets of grid data on the same lattice - -# Args: -# chargeden_dict: A dictionary containing multiple charge density objects -# typically in the format {'total' : ChargeDen1, 'diff' : ChargeDen2} -# """ -# self.chargeden_dict = chargeden_dict -# self.aug_charge = aug_charge -# self._tmp_key = next( -# iter(self.chargeden_dict) -# ) # get one key in the dictionary to make writing the subsequent code easier - -# @classmethod -# def from_pmg_volumetric_data( -# cls, vdata: VolumetricData, data_keys=("total", "diff") -# ): -# chargeden_dict = {} -# data_aug = getattr(vdata, "data_aug", None) -# for k in data_keys: -# chargeden_dict[k] = ChargeDensity.from_pmg(vdata, data_key=k) -# return cls(chargeden_dict, aug_charge=data_aug) - -# @property -# def lattice(self) -> Lattice: -# return self.chargeden_dict[self._tmp_key].lattice - -# def to_Chgcar(self) -> Chgcar: -# struct = self.chargeden_dict[self._tmp_key].structure -# data_ = {k: v.renormalized_data for k, v in self.chargeden_dict.items()} -# return Chgcar(Poscar(struct), data_, data_aug=self.aug_charge) - -# def to_VolumetricData(self) -> VolumetricData: -# key_ = next(iter(self.chargeden_dict)) -# struct = self.chargeden_dict[key_].structure -# data_ = {k: v.renormalized_data for k, v in self.chargeden_dict.items()} -# return VolumetricData(struct, data_) - -# def get_reshaped( -# self, -# sc_mat: npt.ArrayLike, -# grid_out: Union[List, int], -# origin: npt.ArrayLike = (0.0, 0.0, 0.0), -# up_sample: int = 1, -# ) -> "SpinChargeDensity": -# new_spin_charge = {} -# for k, v in self.chargeden_dict.items(): -# new_spin_charge[k] = v.get_reshaped_cell(sc_mat, frac_shift, grid_out) -# factor = int( -# new_spin_charge[self._tmp_key].structure.num_sites -# / self.chargeden_dict[self._tmp_key].structure.num_sites -# ) -# new_aug = {} -# if self.aug_charge is not None: -# for k, v in self.aug_charge.items(): -# new_aug[k] = multiply_aug(v, factor) -# return self.__class__(new_spin_charge, new_aug) - -# def reorient_axis(self) -> None: -# for k, v in self.chargeden_dict: -# v.reorient_axis() + +def get_matched_structure_mapping( + uc_struct: Structure, sc_struct: Structure, sm: StructureMatcher | None = None +): + """Get the mapping of the supercell to the unit cell. + + Get the mapping from the supercell structure onto the base structure, + Note: this only works for structures that are exactly matched. + + Args: + uc_struct: host structure, smaller cell + sc_struct: bigger cell + sm: StructureMatcher instance + Returns: + sc_m : supercell matrix to apply to s1 to get s2 + total_t : translation to apply on s1 * sc_m to get s2 + """ + if sm is None: + sm = StructureMatcher( + primitive_cell=False, comparator=ElementComparator(), attempt_supercell=True + ) + s1, s2 = sm._process_species([sc_struct.copy(), uc_struct.copy()]) + trans = sm.get_transformation(s1, s2) + if trans is None: + return None + sc, t, mapping = trans + temp = s2.copy().make_supercell(sc) + ii, jj = 0, mapping[0] + vec = np.round(sc_struct[ii].frac_coords - temp[jj].frac_coords) + return sc, t + vec + + +def get_volumetric_like_sc( + vd: VolumetricData, + sc_struct: Structure, + grid_out: npt.ArrayLike, + up_sample: int = 1, + sm: StructureMatcher | None = None, + normalization: str | None = "vasp", +): + """Get the volumetric data in the supercell. + + Args: + vd: VolumeData instance + sc_struct: supercell structure. + grid_out: grid size to output the volumetric data. + up_sample: up sampling factor. + sm: StructureMatcher instance + normalization: normalization method for the volumetric data. + default is "vasp" which assumes the normalization is the + same as VASP's CHGCAR file. If None, no normalization is + done. + + Returns: + VolumetricData: volumetric data in the supercell + """ + trans = get_matched_structure_mapping(vd.structure, sc_struct=sc_struct, sm=sm) + if trans is None: + raise ValueError("Could not find a supercell mapping") + sc_mat, total_t = trans + cden = ChargeDensity.from_pmg(vd, normalization=normalization) + orig = np.dot(total_t, sc_mat) + cden_transformed = cden.get_transformed( + sc_mat=sc_mat, origin=-orig, grid_out=grid_out, up_sample=up_sample + ) + return cden_transformed.to_VolumetricData( + cls=vd.__class__, normalization=normalization + ) @deprecated @@ -408,7 +422,7 @@ def multiply_aug(data_aug: List[str], factor: int) -> List[str]: factor: The multiplication factor (some integer number of times it gets repeated) - Returns + Returns: ------- List[str]: Each line of the augmentation data. @@ -464,7 +478,7 @@ def _normalize_data( where the second `/vol` account for the different number of electrons in different cells - Returns + Returns: ------- NDArray: The normalized grid data @@ -492,7 +506,7 @@ def _scaled_data( normalization: The normalization method defaults to vasp - Returns + Returns: ------- NDArray: The un-normalized grid data diff --git a/src/pyrho/pgrid.py b/src/pyrho/pgrid.py index 154fd5e..4a9ee0a 100644 --- a/src/pyrho/pgrid.py +++ b/src/pyrho/pgrid.py @@ -21,7 +21,7 @@ class PGrid(MSONable): def __init__(self, grid_data: npt.NDArray, lattice: npt.NDArray): """Initialize the PGrid object. - Attributes + Attributes: ---------- grid_data: Data stored on the regular rid @@ -58,7 +58,7 @@ def _transform_data( up_sample: The factor to scale up the sampling of the grid data using Fourier interpolation - Returns + Returns: ------- NDArray: The transformed data @@ -72,7 +72,9 @@ def _transform_data( arr_in=self.grid_data, shape=[g_dim_ * up_sample for g_dim_ in self.grid_data.shape], ) - _, new_data = get_sc_interp(interp_grid_data, sc_mat, grid_sizes=grid_out, origin=origin) # type: ignore + _, new_data = get_sc_interp( + interp_grid_data, sc_mat, grid_sizes=grid_out, origin=origin + ) # type: ignore new_data = new_data.reshape(grid_out) return new_data @@ -84,7 +86,7 @@ def __mul__(self, factor: float) -> PGrid: factor: The factor to multiply the grid data by - Returns + Returns: ------- PGrid: The new PGrid object @@ -100,7 +102,7 @@ def __truediv__(self, factor: float) -> PGrid: factor: The factor to divide the grid data by - Returns + Returns: ------- PGrid: The new PGrid object @@ -128,7 +130,7 @@ def get_transformed( up_sample: The factor to scale up the sampling of the grid data using Fourier interpolation - Returns + Returns: ------- PGrid: The transformed PGrid object @@ -156,7 +158,7 @@ def lossy_smooth_compression( smear_std: standard deviation of the Gaussian smoothing - Returns + Returns: ------- NDArray: Smoothed array diff --git a/src/pyrho/utils.py b/src/pyrho/utils.py index 032241b..ecec3cf 100644 --- a/src/pyrho/utils.py +++ b/src/pyrho/utils.py @@ -2,13 +2,15 @@ from __future__ import annotations from itertools import combinations -from typing import Iterable, List, Tuple, Union +from typing import TYPE_CHECKING, Iterable, List, Tuple, Union import numpy as np -from numpy.typing import ArrayLike, NDArray from scipy.interpolate import RegularGridInterpolator from scipy.ndimage import convolve +if TYPE_CHECKING: + from numpy.typing import ArrayLike, NDArray + __all__ = [ "pad_arr", "interpolate_fourier", @@ -49,12 +51,13 @@ def pad_arr(arr_in: NDArray, shape: List[int]) -> NDArray: shape: Desired shape of the array - Returns + Returns: ------- NDArray: padded data """ + # for _, isize in enumerate(shape): # if isize < arr_in.shape[_]: # raise Warning( @@ -119,7 +122,7 @@ def interpolate_fourier(arr_in: NDArray, shape: List[int]) -> NDArray: shape: Desired shape shape of the interpolated data - Returns + Returns: ------- NDArray: Interpolated data in the desired shape @@ -146,7 +149,7 @@ def roll_array(arr: NDArray, roll_vec: List[int]) -> NDArray: roll_vec: number of indices in each direction to roll - Returns + Returns: ------- NDArray: The rolled array @@ -196,7 +199,7 @@ def get_sc_interp( origin: Shift applied to the origin in fractional coordinates - Returns + Returns: ------- NDArray: size ``(ndim x prod(grid_size))`` the cartesian coordinates of each point in the new data @@ -240,7 +243,7 @@ def get_padded_array(data_in: NDArray) -> NDArray: data_in: Array to be padded - Returns + Returns: ------- NDArray: Padded array @@ -269,7 +272,7 @@ def get_plane_spacing(lattice: NDArray) -> List[float]: lattice: List of lattice vectors in cartesian coordinates - Returns + Returns: ------- List[float]: List where the k-th element is is the spacing of planes generated by all @@ -314,7 +317,7 @@ def get_ucell_frac_fit_sphere(lattice: np.ndarray, r: float = 0.2) -> Iterable[f r: width of the sphere - Returns + Returns: ------- Iterable of floats fraction of lattice vector in each direction need to fit the sphere @@ -349,7 +352,7 @@ def gaussian_smear( multiple: ``multiple * sigma`` is the cutoff radius for the smearing - Returns + Returns: ------- NDArray: The smear data array. diff --git a/src/pyrho/vis/scatter.py b/src/pyrho/vis/scatter.py index fd1d07c..0c63f73 100644 --- a/src/pyrho/vis/scatter.py +++ b/src/pyrho/vis/scatter.py @@ -1,10 +1,15 @@ """Helper functions to visualize the data in plotly.""" from __future__ import annotations +from typing import TYPE_CHECKING + import numpy as np import plotly.graph_objs as go from matplotlib import pyplot as plt -from matplotlib.axes import Axes + +if TYPE_CHECKING: + from matplotlib.axes import Axes + """Visualization functions do the scatter plots in plotly since it seems to be more efficient.""" @@ -43,7 +48,7 @@ def get_scatter_plot( Plotter to use, either "matplotlib" or "plotly" - Returns + Returns: ------- Figure | Axes: `Figure` object or `Axes` object from matplotlib to be rendered in a notebook diff --git a/tests/conftest.py b/tests/conftest.py index e5101e5..3e3bc45 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -31,11 +31,13 @@ def get_xy(self, lat_mat, grids, origin=(0, 0)): """Get the x and y coordinates for a given pair of lattice vectors and grid size. Args: + ---- lat_mat: lattice vectors grids: grid size origin_cart: origin of the lattice vectors in cartesian coordinates Returns: + ------- XX: x coordinates for the grid in the shape of the grid YY: y coordinates for the grid in the shape of the grid diff --git a/tests/vis/test_scatter.py b/tests/vis/test_scatter.py index 273a9cf..9c9a87d 100644 --- a/tests/vis/test_scatter.py +++ b/tests/vis/test_scatter.py @@ -4,7 +4,6 @@ def test_get_scatter_plot(): - data = [ [ [1, 1, 1, 1, 1, 1, 1], From 39a06178ebeb27420aec83c48bb26853c0a689e1 Mon Sep 17 00:00:00 2001 From: "@jmmshn" Date: Thu, 22 Feb 2024 13:20:43 -0800 Subject: [PATCH 02/32] lint --- src/pyrho/charge_density.py | 16 +++++++--------- 1 file changed, 7 insertions(+), 9 deletions(-) diff --git a/src/pyrho/charge_density.py b/src/pyrho/charge_density.py index 5f7f5b1..d9f0051 100644 --- a/src/pyrho/charge_density.py +++ b/src/pyrho/charge_density.py @@ -19,8 +19,6 @@ from pyrho.utils import get_sc_interp if TYPE_CHECKING: - from typing import Dict, List, Tuple, Union - from pymatgen.core.structure import Structure @@ -46,7 +44,7 @@ class ChargeDensity(MSONable): """ - pgrids: Dict[str, PGrid] + pgrids: dict[str, PGrid] structure: Structure normalization: str | None = "vasp" @@ -86,7 +84,7 @@ def normalized_data(self) -> dict[str, npt.NDArray]: } @property - def grid_shape(self) -> Tuple[int, int, int]: + def grid_shape(self) -> tuple[int, int, int]: """Return the shape of the charge density.""" return self.pgrids["total"].grid_shape @@ -157,7 +155,7 @@ def reorient_axis(self) -> None: ``c`` is in the positive-z halve of space """ - args: Tuple[float, float, float, float, float, float] = ( + args: tuple[float, float, float, float, float, float] = ( self.structure.lattice.abc + self.structure.lattice.angles ) self.structure.lattice = Lattice.from_parameters(*args, vesta=True) @@ -191,7 +189,7 @@ def get_data_in_cube(self, s: float, ngrid: int, key: str = "total") -> npt.NDAr def get_transformed( self, sc_mat: npt.NDArray, - grid_out: Union[List[int], int], + grid_out: list[int] | int, origin: npt.ArrayLike = (0, 0, 0), up_sample: int = 1, ) -> "ChargeDensity": @@ -403,7 +401,7 @@ def get_volumetric_like_sc( @deprecated -def multiply_aug(data_aug: List[str], factor: int) -> List[str]: +def multiply_aug(data_aug: list[str], factor: int) -> list[str]: """Update the data in the augmentation charge. The original idea here was to use to to speed up some vasp calculations for @@ -428,8 +426,8 @@ def multiply_aug(data_aug: List[str], factor: int) -> List[str]: Each line of the augmentation data. """ - res: List[str] = [] - cur_block: List[str] = [] + res: list[str] = [] + cur_block: list[str] = [] cnt = 0 for ll in data_aug: if "augmentation" in ll: From ded98a34b63e65fd7caf48bb91fdabd7b586614d Mon Sep 17 00:00:00 2001 From: "@jmmshn" Date: Thu, 22 Feb 2024 13:26:32 -0800 Subject: [PATCH 03/32] lint --- src/pyrho/pgrid.py | 14 ++++++++------ src/pyrho/utils.py | 5 ----- 2 files changed, 8 insertions(+), 11 deletions(-) diff --git a/src/pyrho/pgrid.py b/src/pyrho/pgrid.py index 4a9ee0a..c6b69ec 100644 --- a/src/pyrho/pgrid.py +++ b/src/pyrho/pgrid.py @@ -1,14 +1,16 @@ """Python class for ND grid data volumetric data.""" from __future__ import annotations -from typing import List, Union +from typing import TYPE_CHECKING import numpy as np -import numpy.typing as npt from monty.json import MSONable from pyrho.utils import gaussian_smear, get_sc_interp, interpolate_fourier +if TYPE_CHECKING: + import numpy.typing as npt + class PGrid(MSONable): """Class representing of _periodic_ grid data. @@ -38,7 +40,7 @@ def __init__(self, grid_data: npt.NDArray, lattice: npt.NDArray): def _transform_data( self, sc_mat: npt.ArrayLike, - grid_out: List[int], + grid_out: npt.ArrayLike, origin: npt.ArrayLike | None = None, up_sample: int = 1, ) -> npt.NDArray: @@ -112,8 +114,8 @@ def __truediv__(self, factor: float) -> PGrid: def get_transformed( self, - sc_mat: Union[List[List[int]], npt.NDArray], - grid_out: List[int], + sc_mat: list[list[int]] | npt.NDArray, + grid_out: list[int], origin: npt.NDArray | None = None, up_sample: int = 1, ) -> PGrid: @@ -144,7 +146,7 @@ def get_transformed( return PGrid(grid_data=new_data, lattice=new_lattice) def lossy_smooth_compression( - self, grid_out: List, smear_std: float = 0.2 + self, grid_out: list, smear_std: float = 0.2 ) -> npt.NDArray: """Perform Fourier interpolation then Gaussian smoothing. diff --git a/src/pyrho/utils.py b/src/pyrho/utils.py index ecec3cf..c623895 100644 --- a/src/pyrho/utils.py +++ b/src/pyrho/utils.py @@ -58,11 +58,6 @@ def pad_arr(arr_in: NDArray, shape: List[int]) -> NDArray: """ - # for _, isize in enumerate(shape): - # if isize < arr_in.shape[_]: - # raise Warning( - # "Some dimension of output array is smaller than the same dimension of input array." - # ) def get_slice(idig, idim, bound_pairs): if idig == "0": return slice(0, bound_pairs[idim][0]) From ad50577c357472618f7d5da01d6314163a49e0b3 Mon Sep 17 00:00:00 2001 From: "@jmmshn" Date: Thu, 22 Feb 2024 13:28:03 -0800 Subject: [PATCH 04/32] lint --- src/pyrho/charge_density.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/pyrho/charge_density.py b/src/pyrho/charge_density.py index d9f0051..14d97b6 100644 --- a/src/pyrho/charge_density.py +++ b/src/pyrho/charge_density.py @@ -265,7 +265,7 @@ def to_Chgcar(self) -> Chgcar: The charge density object """ - self.to_VolumetricData(cls=Chgcar, normalization="vasp") + return self.to_VolumetricData(cls=Chgcar, normalization="vasp") def to_VolumetricData( self, cls=VolumetricData, normalization: str = "vasp" From 5b64d19209fe8d590d2b191210f610edb8f43a9f Mon Sep 17 00:00:00 2001 From: "@jmmshn" Date: Thu, 22 Feb 2024 14:33:53 -0800 Subject: [PATCH 05/32] test --- tests/test_charge_density.py | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/tests/test_charge_density.py b/tests/test_charge_density.py index 2ef1b29..402f81b 100644 --- a/tests/test_charge_density.py +++ b/tests/test_charge_density.py @@ -2,7 +2,7 @@ import pytest from pymatgen.io.vasp import Chgcar -from pyrho.charge_density import ChargeDensity +from pyrho.charge_density import ChargeDensity, get_volumetric_like_sc def test_charge_density(test_dir): @@ -33,3 +33,10 @@ def test_charge_density(test_dir): np.testing.assert_allclose( chgcar_sc.data["total"], chgcar_transformed.data["total"], atol=0.1, rtol=0.01 ) # since the chgcar is scaled, the absolute tolerance is 0.1 + +def test_mapping(test_dir): + chgcar_uc = Chgcar.from_file(test_dir / "CHGCAR.uc.vasp") + chgcar_sc = Chgcar.from_file(test_dir / "CHGCAR.sc1.vasp") + grid_out = chgcar_sc.dim + chgcar_out = get_volumetric_like_sc(chgcar_uc, chgcar_sc.structure, grid_out=grid_out, up_sample=2) + np.testing.assert_allclose(chgcar_out.data["total"], chgcar_sc.data["total"], atol=0.1, rtol=0.01) \ No newline at end of file From 468e611a32fc40b11af72d18e95f49cf9247616c Mon Sep 17 00:00:00 2001 From: "@jmmshn" Date: Thu, 22 Feb 2024 14:56:55 -0800 Subject: [PATCH 06/32] depend --- .github/dependabot.yml | 13 +++++++++++++ pyproject.toml | 2 +- 2 files changed, 14 insertions(+), 1 deletion(-) create mode 100644 .github/dependabot.yml diff --git a/.github/dependabot.yml b/.github/dependabot.yml new file mode 100644 index 0000000..8b73709 --- /dev/null +++ b/.github/dependabot.yml @@ -0,0 +1,13 @@ +version: 2 +updates: +- package-ecosystem: pip + directory: "/" + schedule: + interval: weekly + open-pull-requests-limit: 2 + allow: + - dependency-type: direct + - dependency-type: indirect + ignore: + - dependency-name: mistune + - dependency-name: numpy diff --git a/pyproject.toml b/pyproject.toml index 734a89d..17390bc 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -46,7 +46,7 @@ tests = [ "hypothesis==6.40.1", ] strict = [ - "pymatgen==2022.9.21", + "pymatgen==2023.8.15", ] [project.urls] From 78584f1e77b8a9b85ed2f5c356f592b8deeb4982 Mon Sep 17 00:00:00 2001 From: "@jmmshn" Date: Thu, 22 Feb 2024 14:59:51 -0800 Subject: [PATCH 07/32] depend --- src/pyrho/charge_density.py | 1 - 1 file changed, 1 deletion(-) diff --git a/src/pyrho/charge_density.py b/src/pyrho/charge_density.py index 14d97b6..a722a11 100644 --- a/src/pyrho/charge_density.py +++ b/src/pyrho/charge_density.py @@ -1,5 +1,4 @@ """Chang Density Objects: Periodic Grid + Lattice / Atoms.""" - from __future__ import annotations import math From cf4fc3fc874d9d49ed3b9e2663f0ccaf837d5a5e Mon Sep 17 00:00:00 2001 From: "@jmmshn" Date: Thu, 22 Feb 2024 15:02:40 -0800 Subject: [PATCH 08/32] depend --- .github/workflows/testing.yml | 30 ++---------------------------- 1 file changed, 2 insertions(+), 28 deletions(-) diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml index f7f76a3..c224e28 100644 --- a/.github/workflows/testing.yml +++ b/.github/workflows/testing.yml @@ -2,46 +2,20 @@ on: push: branches: - main - tags: - 'v*' - pull_request: branches: - main - - jobs: - - paper: - runs-on: ubuntu-latest - name: Paper Draft - steps: - - name: Checkout - uses: actions/checkout@v2 - - name: Build draft PDF - uses: openjournals/openjournals-draft-action@master - with: - journal: joss - # This should be the path to the paper within your repo. - paper-path: paper/paper.md - - name: Upload - uses: actions/upload-artifact@v1 - with: - name: paper - # This is the output path where Pandoc will write the compiled - # PDF. Note, this should be the same directory as the input - # paper.md - path: paper/paper.pdf lint: runs-on: ubuntu-latest steps: - uses: actions/checkout@v2 - - uses: actions/setup-python@v2 with: - python-version: 3.8 + python-version: 3.11 - name: Install dependencies run: | @@ -58,7 +32,7 @@ jobs: runs-on: ubuntu-latest strategy: matrix: - python-version: [ 3.8, 3.9 ] + python-version: [ 3.9, 3.10, 3.11 ] steps: - uses: actions/checkout@v2.3.4 From 5c3ddf11cec7c56965068cc46fb8d6b495375fd5 Mon Sep 17 00:00:00 2001 From: "@jmmshn" Date: Thu, 22 Feb 2024 15:03:01 -0800 Subject: [PATCH 09/32] depend --- paper/fig1.png | Bin 362578 -> 0 bytes paper/paper.bib | 40 --------------------------- paper/paper.md | 70 ------------------------------------------------ 3 files changed, 110 deletions(-) delete mode 100644 paper/fig1.png delete mode 100644 paper/paper.bib delete mode 100644 paper/paper.md diff --git a/paper/fig1.png b/paper/fig1.png deleted file mode 100644 index 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ze#w#k|71Z2abWxH%-uJ?XL7;N#V)~1uYY87;}VgBH{J~S`+NOm{5o5yJ3Z@GNj-hI z{y!(8wR=hP>eVYZ1!+m(f7Z{7>L2{_a`1Y%vJbun2h+JJ&|?E?1`7ZIh-m(|)ipKU zP@QjW`o$mF&)>71+DVMLE~;nuD#i{3`$7Y|v9S>!8a$sx>mxmadPd#L1=X28D^zwn hg8u(65@7mM-zk676IDvHX6Q4#Qjk%Ru8=bE|35M7n5zH) diff --git a/paper/paper.bib b/paper/paper.bib deleted file mode 100644 index 73bc52e..0000000 --- a/paper/paper.bib +++ /dev/null @@ -1,40 +0,0 @@ -@article{Kresse1993Jan, - author = {Kresse, G. and Hafner, J.}, - title = {{Ab initio molecular dynamics for liquid metals}}, - journal = {Phys. Rev. B}, - volume = {47}, - number = {1}, - pages = {558--561(R)}, - year = {1993}, - month = jan, - issn = {2469-9969}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevB.47.558} -} - -@article{Giannozzi2009Sep, - author = {Giannozzi, P. and Baroni, S. and Bonini, N. and Calandra, M. and Car, R. and Cavazzoni, C. and Ceresoli, D. and Chiarotti, G. L. and Cococcioni, M. and Dabo, I. and de Gironcoli, S. and Fabris, S. and Fratesi, G. and Gebauer, R. and Gerstmann, U. and Gougoussis, C. and Kokalj, A. and Lazzeri, M. and Martin-Samos, L. and Marzari, N. and Mauri, F. and Mazzarello, R. and Paolini, S. and Pasquarello, A. and Paulatto, L. and Sbraccia, C. and Seitsonen, A. P. J. and Smogunov, A. and Umari, P. and Vanderbilt, D.}, - title = {{QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials}}, - journal = {J. Phys.: Condens. Matter}, - volume = {21}, - number = {39}, - pages = {395502}, - year = {2009}, - month = sep, - issn = {0953-8984}, - publisher = {IOP Publishing}, - doi = {10.1088/0953-8984/21/39/395502} -} - -@article{Ong2013Feb, - author = {Ong, Shyue Ping and Richards, William Davidson and Jain, Anubhav and Hautier, Geoffroy and Kocher, Michael and Cholia, Shreyas and Gunter, Dan and Chevrier, Vincent L. and Persson, Kristin A. and Ceder, Gerbrand}, - title = {{Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis}}, - journal = {Comput. Mater. Sci.}, - volume = {68}, - pages = {314--319}, - year = {2013}, - month = feb, - issn = {0927-0256}, - publisher = {Elsevier}, - doi = {10.1016/j.commatsci.2012.10.028} -} diff --git a/paper/paper.md b/paper/paper.md deleted file mode 100644 index 2feb21d..0000000 --- a/paper/paper.md +++ /dev/null @@ -1,70 +0,0 @@ ---- -title: 'mp-PyRho: Regridding periodic charge densities for machine-learning applications' - -tags: - - python - - materials science - - machine learning - - periodic data -authors: - - name: Jimmy-Xuan Shen - orcid: 0000-0002-2743-7531 - affiliation: "1, 2" # (Multiple affiliations must be quoted) - - name: Kristin A. Persson - orcid: 0000-0002-8410-4639 - affiliation: "1, 3" -affiliations: - - name: Department of Materials Science and Engineering, University of California, Berkeley, Berkeley, California 94720, United States - index: 1 - - name: Lawrence Livermore National Laboratory, Livermore, California 94550, United States - index: 2 - - name: Energy Sciences Area, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States - index: 3 -date: October 2022 -bibliography: paper.bib ---- - -# Summary - -The electronic charge density is a central quantity in the field of computational material science. -Since most materials simulations codes, such as the Vienna Ab initio Simulation Package (VASP)[@Kresse1993Jan] and Quantum ESPRESSO[@Giannozzi2009Sep], assume periodic boundary conditions, the calculations usually stores the charge densities on a three-dimensional grid that is regular in the directions of the lattice vectors. -This makes the calculations, especially performing FFT's on these charge densities straightforward. -However, these non-orthogonal, and more importantly material-specific grids, means that we cannot directly compare the charge densities from different simulations. -Despite how data-rich the charge densities are, using periodic charge densities for machine learning is difficult because: - -1. Different charge densities are usually stored on non-commensurate grids, meaning that one deep-learning Convolutional Neural Network (CNN) cannot be trained to process different crystal structures. - -2. Only a single charge density is generated for each simulation, this is not ideal for Deep Learning since we want to train on data sets that represent many copies of the same system. This is like trying to train a CNN to recognize a cat by only showing it one picture of a cat. - -The `mp-pyRho` package aims to give users full control over the how the charge density is represented. -The input data can be thought of as an infinite periodic field, and the goal of this package is to allow the users to crop out a parallelepiped of arbitrary shape, position, orientation, and grid density. -If the output grids are cubic with the same dimensions, then they can be used as inputs for deep learning applications. - -`mp-pyRho` is a Python package that allows users to control the representation of periodic data in arbitrary dimensions. -The mathematics of the re-gridding relies on `scipy.interpolate` and is general for all dimensions. -However, special consideration was given to the case of 3D data, where we have integrated with the `VolumetricData` objects from the `pymatgen` package [Ong2013Feb]. - -The code is responsible for: -1. Up-scaling the periodic data to a higher resolution grid using Fourier interpolation. - -2. Re-gridding the data on a new grid, with arbitrary shape, position, and orientation. - -3. Generate arbitrary crops of the periodic data. - -All three of these capabilities can be seen in Figure 1. - -![Figure 1. (a) Demonstration of Fourier interpolation of a 2D periodic field. (b) Demonstration of regridding on a 2D periodic field. (c) Demonstration of cropping of a 3D periodic field.](fig1.png) - -As charge density data become more availibe through modern quantum chemistry databases, The cropping capabilities of `mp-pyRho` can process these data sets and make them more accessible for machine learning applications. - - -# Statement of need - -Grid-interpolation and grid-restructuring are common tasks in computational geometry, and efficient algorithms exist to perform these tasks. -However, since 3D periodic data is extremely common in computational materials science and not common elsewhere, there is a lack of software that is specifically designed to handle this type of data. -`mp-pyRho` is designed to be a general tool for regridding periodic data, and we have integrated it with the `VolumetricData` objects from the `pymatgen` package [@Ong2013Feb] to make it easy to use for materials science applications. - -# Acknowledgements - -We acknowledge contributions from Jason M. Munro, Matthew K. Horton, and Shyam Dwaraknath for their helpful discussions during the development of this software and Kristin A. Persson for supervising during the development of this software. -This work was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division under contract no. DE-AC02-05-CH11231 (Materials Project program KC23MP). From c5435850d3f8cb27bf27b48a111d53e21d232d0d Mon Sep 17 00:00:00 2001 From: "@jmmshn" Date: Thu, 22 Feb 2024 15:03:54 -0800 Subject: [PATCH 10/32] depend --- .github/workflows/testing.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml index c224e28..e0bbf8d 100644 --- a/.github/workflows/testing.yml +++ b/.github/workflows/testing.yml @@ -32,7 +32,7 @@ jobs: runs-on: ubuntu-latest strategy: matrix: - python-version: [ 3.9, 3.10, 3.11 ] + python-version: [ "3.9", "3.10", "3.11" ] steps: - uses: actions/checkout@v2.3.4 From 32c9307f9f8e43d5224eae72c4590326d3d03d3f Mon Sep 17 00:00:00 2001 From: "@jmmshn" Date: Thu, 22 Feb 2024 15:05:19 -0800 Subject: [PATCH 11/32] depend --- .github/workflows/testing.yml | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml index e0bbf8d..e1eaa2f 100644 --- a/.github/workflows/testing.yml +++ b/.github/workflows/testing.yml @@ -12,10 +12,12 @@ jobs: runs-on: ubuntu-latest steps: - - uses: actions/checkout@v2 - - uses: actions/setup-python@v2 + - uses: actions/checkout@v3 + - uses: actions/setup-python@v4 with: - python-version: 3.11 + python-version: "3.10" + cache: pip + cache-dependency-path: pyproject.toml - name: Install dependencies run: | From caa8b8ef1ad87bbb2b5a2289977e5cc1fa260d54 Mon Sep 17 00:00:00 2001 From: "@jmmshn" Date: Thu, 22 Feb 2024 15:08:42 -0800 Subject: [PATCH 12/32] depend --- pyproject.toml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 17390bc..6ccb7a2 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -16,7 +16,7 @@ classifiers = [ ] authors = [{name = "Jimmy-Xuan Shen", email = "jmmshn@gmail.com"}] dependencies = [ - 'pymatgen>=2022.9.21', + 'pymatgen', ] description = "Tools for re-griding periodic volumetric quantum chemistry data for machine-learning purposes." @@ -46,7 +46,7 @@ tests = [ "hypothesis==6.40.1", ] strict = [ - "pymatgen==2023.8.15", + "pymatgen==2024.2.20", ] [project.urls] From 471fc2ed2753831c9fbf8267e88915cca8d0fb58 Mon Sep 17 00:00:00 2001 From: "@jmmshn" Date: Thu, 22 Feb 2024 15:09:15 -0800 Subject: [PATCH 13/32] depend --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 6ccb7a2..8b870d1 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -16,7 +16,7 @@ classifiers = [ ] authors = [{name = "Jimmy-Xuan Shen", email = "jmmshn@gmail.com"}] dependencies = [ - 'pymatgen', + 'pymatgen>=2023.9.21', ] description = "Tools for re-griding periodic volumetric quantum chemistry data for machine-learning purposes." From 4389845ee66949cfca315bf1726200230e34f399 Mon Sep 17 00:00:00 2001 From: "@jmmshn" Date: Thu, 22 Feb 2024 15:17:21 -0800 Subject: [PATCH 14/32] depend --- src/pyrho/pgrid.py | 1 + 1 file changed, 1 insertion(+) diff --git a/src/pyrho/pgrid.py b/src/pyrho/pgrid.py index c6b69ec..9160f40 100644 --- a/src/pyrho/pgrid.py +++ b/src/pyrho/pgrid.py @@ -1,4 +1,5 @@ """Python class for ND grid data volumetric data.""" + from __future__ import annotations from typing import TYPE_CHECKING From 584b29d365eec82d6aab1d10f8ef993629cff182 Mon Sep 17 00:00:00 2001 From: "@jmmshn" Date: Thu, 22 Feb 2024 15:30:19 -0800 Subject: [PATCH 15/32] docs --- pyproject.toml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 8b870d1..7b62a62 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -37,8 +37,8 @@ docs = [ "ipython==8.4.0", "nbsphinx==0.8.9", "nbsphinx-link==1.3.0", - "sphinx-autodoc-typehints==1.18.3", - "sphinx-autoapi==1.8.4", + "sphinx-autodoc-typehints==2.0.0", + "sphinx-autoapi==3.0.0", ] tests = [ "pytest==7.1.2", From 350469f59f574b2e8fc12af1dccc5d4a90dd2c95 Mon Sep 17 00:00:00 2001 From: "@jmmshn" Date: Thu, 22 Feb 2024 15:34:30 -0800 Subject: [PATCH 16/32] docs --- .github/workflows/testing.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml index e1eaa2f..9554c4c 100644 --- a/.github/workflows/testing.yml +++ b/.github/workflows/testing.yml @@ -81,6 +81,7 @@ jobs: - name: Install dependencies run: | + python -m pip install --upgrade pip pip install -e .[strict] pip install -e .[docs] - name: Build From c39ddfb43dfb2774fb9bf183b71f4307a425fc2c Mon Sep 17 00:00:00 2001 From: "@jmmshn" Date: Thu, 22 Feb 2024 15:39:41 -0800 Subject: [PATCH 17/32] docs --- pyproject.toml | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 7b62a62..63f1361 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -27,6 +27,8 @@ name = "mp-pyrho" readme = "README.md" requires-python = ">=3.8" +[tool.setuptools_scm] + [project.optional-dependencies] dev = ["pre-commit==2.17.0"] docs = [ @@ -122,10 +124,6 @@ line-ending = "auto" [tool.ruff.lint.pydocstyle] convention = "google" -[tool.versioningit.vcs] -default-tag = "0.0.1" -method = "git" - [tool.mypy] ignore_missing_imports = true no_strict_optional = true From a4eceffed1692f669d0ff6a39433d5acaf8db7ee Mon Sep 17 00:00:00 2001 From: "@jmmshn" Date: Thu, 22 Feb 2024 15:40:22 -0800 Subject: [PATCH 18/32] docs --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 63f1361..85e312c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -33,7 +33,7 @@ requires-python = ">=3.8" dev = ["pre-commit==2.17.0"] docs = [ "numpydoc==1.3.1", - "sphinx==5.0.2", + "sphinx==6.1.0", "furo==2022.6.21", "m2r2==0.3.2", "ipython==8.4.0", From d64515bdd8ba987b8281d9ff95c75c917be0ee07 Mon Sep 17 00:00:00 2001 From: "@jmmshn" Date: Thu, 22 Feb 2024 15:46:27 -0800 Subject: [PATCH 19/32] docs --- pyproject.toml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 85e312c..511950e 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -33,8 +33,8 @@ requires-python = ">=3.8" dev = ["pre-commit==2.17.0"] docs = [ "numpydoc==1.3.1", - "sphinx==6.1.0", - "furo==2022.6.21", + "sphinx==7.1.2", + "furo==2024.1.29", "m2r2==0.3.2", "ipython==8.4.0", "nbsphinx==0.8.9", From 6936189702d0686209536f4df50ae099c13053da Mon Sep 17 00:00:00 2001 From: "@jmmshn" Date: Thu, 22 Feb 2024 15:48:34 -0800 Subject: [PATCH 20/32] docs --- src/pyrho/charge_density.py | 39 +++++++++++++++++++++---------------- 1 file changed, 22 insertions(+), 17 deletions(-) diff --git a/src/pyrho/charge_density.py b/src/pyrho/charge_density.py index a722a11..06ef815 100644 --- a/src/pyrho/charge_density.py +++ b/src/pyrho/charge_density.py @@ -338,13 +338,16 @@ def get_matched_structure_mapping( Get the mapping from the supercell structure onto the base structure, Note: this only works for structures that are exactly matched. - Args: - uc_struct: host structure, smaller cell - sc_struct: bigger cell - sm: StructureMatcher instance + Parameters: + ---------- + uc_struct: host structure, smaller cell + sc_struct: bigger cell + sm: StructureMatcher instance + Returns: - sc_m : supercell matrix to apply to s1 to get s2 - total_t : translation to apply on s1 * sc_m to get s2 + ------- + sc_m : supercell matrix to apply to s1 to get s2 + total_t : translation to apply on s1 * sc_m to get s2 """ if sm is None: sm = StructureMatcher( @@ -371,19 +374,21 @@ def get_volumetric_like_sc( ): """Get the volumetric data in the supercell. - Args: - vd: VolumeData instance - sc_struct: supercell structure. - grid_out: grid size to output the volumetric data. - up_sample: up sampling factor. - sm: StructureMatcher instance - normalization: normalization method for the volumetric data. - default is "vasp" which assumes the normalization is the - same as VASP's CHGCAR file. If None, no normalization is - done. + Parameters: + ---------- + vd: VolumeData instance + sc_struct: supercell structure. + grid_out: grid size to output the volumetric data. + up_sample: up sampling factor. + sm: StructureMatcher instance + normalization: normalization method for the volumetric data. + default is "vasp" which assumes the normalization is the + same as VASP's CHGCAR file. If None, no normalization is + done. Returns: - VolumetricData: volumetric data in the supercell + ------- + VolumetricData: volumetric data in the supercell """ trans = get_matched_structure_mapping(vd.structure, sc_struct=sc_struct, sm=sm) if trans is None: From cac129752c59eff08f33b2fc97f6f51816eb870e Mon Sep 17 00:00:00 2001 From: "@jmmshn" Date: Thu, 22 Feb 2024 15:49:16 -0800 Subject: [PATCH 21/32] docs --- src/pyrho/charge_density.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/pyrho/charge_density.py b/src/pyrho/charge_density.py index 06ef815..455b4dd 100644 --- a/src/pyrho/charge_density.py +++ b/src/pyrho/charge_density.py @@ -332,7 +332,7 @@ def from_hdf5( def get_matched_structure_mapping( uc_struct: Structure, sc_struct: Structure, sm: StructureMatcher | None = None -): +) -> tuple[npt.NDArray, npt.ArrayLike] | None: """Get the mapping of the supercell to the unit cell. Get the mapping from the supercell structure onto the base structure, From bb0e3851986e4d1216d5041ef0bd3356fdfe1aa2 Mon Sep 17 00:00:00 2001 From: "@jmmshn" Date: Thu, 22 Feb 2024 15:49:29 -0800 Subject: [PATCH 22/32] docs --- src/pyrho/charge_density.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/pyrho/charge_density.py b/src/pyrho/charge_density.py index 455b4dd..55de8d7 100644 --- a/src/pyrho/charge_density.py +++ b/src/pyrho/charge_density.py @@ -332,7 +332,7 @@ def from_hdf5( def get_matched_structure_mapping( uc_struct: Structure, sc_struct: Structure, sm: StructureMatcher | None = None -) -> tuple[npt.NDArray, npt.ArrayLike] | None: +) -> tuple[npt.NDArray, float] | None: """Get the mapping of the supercell to the unit cell. Get the mapping from the supercell structure onto the base structure, From 044989bbc055c92bcb8bc3146a100fb818f58c2f Mon Sep 17 00:00:00 2001 From: "@jmmshn" Date: Thu, 22 Feb 2024 15:51:11 -0800 Subject: [PATCH 23/32] docs --- src/pyrho/charge_density.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/pyrho/charge_density.py b/src/pyrho/charge_density.py index 55de8d7..a140be9 100644 --- a/src/pyrho/charge_density.py +++ b/src/pyrho/charge_density.py @@ -332,7 +332,7 @@ def from_hdf5( def get_matched_structure_mapping( uc_struct: Structure, sc_struct: Structure, sm: StructureMatcher | None = None -) -> tuple[npt.NDArray, float] | None: +) -> tuple[npt.NDArray, npt.ArrayLike] | None: """Get the mapping of the supercell to the unit cell. Get the mapping from the supercell structure onto the base structure, @@ -361,7 +361,7 @@ def get_matched_structure_mapping( temp = s2.copy().make_supercell(sc) ii, jj = 0, mapping[0] vec = np.round(sc_struct[ii].frac_coords - temp[jj].frac_coords) - return sc, t + vec + return sc, vec def get_volumetric_like_sc( From 2e22d27013e87d08e9da8d1544f8b25718a97b01 Mon Sep 17 00:00:00 2001 From: "@jmmshn" Date: Thu, 22 Feb 2024 15:51:37 -0800 Subject: [PATCH 24/32] docs --- src/pyrho/charge_density.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/pyrho/charge_density.py b/src/pyrho/charge_density.py index a140be9..455b4dd 100644 --- a/src/pyrho/charge_density.py +++ b/src/pyrho/charge_density.py @@ -361,7 +361,7 @@ def get_matched_structure_mapping( temp = s2.copy().make_supercell(sc) ii, jj = 0, mapping[0] vec = np.round(sc_struct[ii].frac_coords - temp[jj].frac_coords) - return sc, vec + return sc, t + vec def get_volumetric_like_sc( From f7ae1ade6a5c146a220f311d5a3f6efe3686f8a0 Mon Sep 17 00:00:00 2001 From: "@jmmshn" Date: Thu, 22 Feb 2024 15:52:59 -0800 Subject: [PATCH 25/32] docs --- .github/workflows/testing.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml index 9554c4c..4896efe 100644 --- a/.github/workflows/testing.yml +++ b/.github/workflows/testing.yml @@ -77,7 +77,7 @@ jobs: - uses: actions/setup-python@v3 with: - python-version: 3.9 + python-version: 3.11 - name: Install dependencies run: | From eb495409577717d6d92eb10a679089c6e3d5a2f1 Mon Sep 17 00:00:00 2001 From: "@jmmshn" Date: Thu, 22 Feb 2024 16:08:44 -0800 Subject: [PATCH 26/32] docs --- pyproject.toml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 511950e..8f273aa 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -32,10 +32,10 @@ requires-python = ">=3.8" [project.optional-dependencies] dev = ["pre-commit==2.17.0"] docs = [ - "numpydoc==1.3.1", - "sphinx==7.1.2", + "numpydoc==1.6.0", + "sphinx==7.2.6", "furo==2024.1.29", - "m2r2==0.3.2", + "m2r2==v0.3.3.post2", "ipython==8.4.0", "nbsphinx==0.8.9", "nbsphinx-link==1.3.0", From 7900b2768025819cdb43997003e049842450bc90 Mon Sep 17 00:00:00 2001 From: "@jmmshn" Date: Thu, 22 Feb 2024 16:08:54 -0800 Subject: [PATCH 27/32] docs --- src/pyrho/charge_density.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/pyrho/charge_density.py b/src/pyrho/charge_density.py index 455b4dd..02fb831 100644 --- a/src/pyrho/charge_density.py +++ b/src/pyrho/charge_density.py @@ -339,7 +339,7 @@ def get_matched_structure_mapping( Note: this only works for structures that are exactly matched. Parameters: - ---------- + ----------- uc_struct: host structure, smaller cell sc_struct: bigger cell sm: StructureMatcher instance From 58bc026b370604567c6ac3b6260aec027f40a610 Mon Sep 17 00:00:00 2001 From: "@jmmshn" Date: Thu, 22 Feb 2024 16:09:18 -0800 Subject: [PATCH 28/32] docs --- src/pyrho/charge_density.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/pyrho/charge_density.py b/src/pyrho/charge_density.py index 02fb831..cc389a5 100644 --- a/src/pyrho/charge_density.py +++ b/src/pyrho/charge_density.py @@ -338,8 +338,8 @@ def get_matched_structure_mapping( Get the mapping from the supercell structure onto the base structure, Note: this only works for structures that are exactly matched. - Parameters: - ----------- + Parameters + ---------- uc_struct: host structure, smaller cell sc_struct: bigger cell sm: StructureMatcher instance From 99c3274a7682cbba8ac3b2a2543e6a9b8263c8ba Mon Sep 17 00:00:00 2001 From: "@jmmshn" Date: Thu, 22 Feb 2024 16:19:02 -0800 Subject: [PATCH 29/32] docs --- pyproject.toml | 31 +++---------------------------- src/pyrho/charge_density.py | 23 ++++++++++------------- 2 files changed, 13 insertions(+), 41 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 8f273aa..14c999e 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -60,54 +60,29 @@ src = ["src",] extend-exclude = ["docs", "tests"] line-length = 88 indent-width = 4 -# By default, ruff only uses all "E" (pycodestyle) and "F" (pyflakes) rules. -# Here we append to the defaults. + +[tool.ruff.lint] +ignore = ["E203", "E501", "F401", "SLF001"] select = [ - # (flake8-builtins) detect shadowing of python builtin symbols by variables and arguments. - # Attributes are OK (which is why A003) is not included here. "A001", "A002", - # (useless expression): Expressions that aren't assigned to anything are typically bugs. "B018", - # (pydocstyle) Docstring-related rules. A large subset of these are ignored by the - # "convention=google" setting, we set under tool.ruff.pydocstyle. "D", - # (pycodestyle) pycodestyle rules "E", - # (pyflakes) pyflakes rules "F", - # (isort) detect improperly sorted imports "I001", - # (pylint) use all pylint rules from categories "Convention", "Error", and "Warning" (ruff - # currently implements only a subset of pylint's rules) "PLE", "PLW", - # (no commented out code) keep commented out code blocks out of the codebase # "ERA001", - # (ruff-specific) Enable all ruff-specific checks (i.e. not ports of - # functionality from an existing linter). "RUF", - # (private member access) Flag access to `_`-prefixed symbols. By default the various special - # methods on `NamedTuple` are ignored (e.g. `_replace`). "SLF001", - # (flake8-type-checking) Auto-sort imports into TYPE_CHECKING blocks depending on whether - # they are runtime or type-only imports. "TCH", - # (banned-api) Flag use of banned APIs. See tool.ruff.flake8-tidy-imports.banned-api for details. "TID251", - # (disallow print statements) keep debugging statements out of the codebase "T20", - # (f-strings) use f-strings instead of .format() "UP032", - # (invalid escape sequence) flag errant backslashes "W605", ] -[tool.ruff.lint] -# Enable Pyflakes (`F`) and a subset of the pycodestyle (`E`). -select = ["E4", "E7", "E9", "F", "D", "I001", "TCH"] -ignore = ["E203", "E501", "F401"] - [tool.ruff.format] # Like Black, use double quotes for strings. quote-style = "double" diff --git a/src/pyrho/charge_density.py b/src/pyrho/charge_density.py index cc389a5..de111bf 100644 --- a/src/pyrho/charge_density.py +++ b/src/pyrho/charge_density.py @@ -31,7 +31,7 @@ class ChargeDensity(MSONable): Defines a charge density with a PGrid object along with the atomic structure. Attributes: - ---------- + ----------- pgrids: Dict[str, PGrid] Dictionaries whose values are periodic ``PGrid`` objects representing some periodic scalar field (typically the keys are ``total`` and ``diff`` @@ -56,7 +56,7 @@ def __post_init__(self): """ lattices = [self.pgrids[key].lattice for key in self.pgrids.keys()] if not all( - np.allclose(self.structure.lattice._matrix, lattice) for lattice in lattices + np.allclose(self.structure.lattice.matrix, lattice) for lattice in lattices ): raise ValueError("Lattices are not identical") @@ -68,7 +68,7 @@ def normalized_data(self) -> dict[str, npt.NDArray]: volumetric data we should convert them to the same units (electrons / Angstrom^3) Returns: - ------- + -------- dict[str, NDArray]: The normalized data in units of (electrons / Angstrom^3) @@ -141,7 +141,7 @@ def from_pmg( """ pgrids = { - k: PGrid(v, vdata.structure.lattice._matrix) for k, v in vdata.data.items() + k: PGrid(v, vdata.structure.lattice.matrix) for k, v in vdata.data.items() } return cls( pgrids=pgrids, structure=vdata.structure, normalization=normalization @@ -233,8 +233,6 @@ def get_transformed( ngrid = grid_out / new_structure.volume mult = (np.prod(lengths) / ngrid) ** (1 / 3) grid_out = [int(math.floor(max(l_ / mult, 1))) for l_ in lengths] - else: - grid_out = grid_out pgrids = {} for k, pgrid in self.normalized_pgrids.items(): @@ -445,13 +443,12 @@ def multiply_aug(data_aug: list[str], factor: int) -> list[str]: cur_block = [ll] else: cur_block.append(ll) - else: - for _ in range(factor): - cnt += 1 - cur_block[ - 0 - ] = f"augmentation occupancies{cnt:>4}{cur_block[0].split()[-1]:>4}\n" - res.extend(cur_block) + for _ in range(factor): + cnt += 1 + cur_block[ + 0 + ] = f"augmentation occupancies{cnt:>4}{cur_block[0].split()[-1]:>4}\n" + res.extend(cur_block) return res From b35bc87f88acca8c6f4c019f8d4129fcd21eef1f Mon Sep 17 00:00:00 2001 From: "@jmmshn" Date: Thu, 22 Feb 2024 16:21:24 -0800 Subject: [PATCH 30/32] docs --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 14c999e..524bead 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -75,7 +75,7 @@ select = [ "PLW", # "ERA001", "RUF", - "SLF001", + "D409", "TCH", "TID251", "T20", From 03dc518dde641b676c97f7bc0e8d1541c32558ed Mon Sep 17 00:00:00 2001 From: "@jmmshn" Date: Thu, 22 Feb 2024 16:23:01 -0800 Subject: [PATCH 31/32] docs --- pyproject.toml | 1 + src/pyrho/charge_density.py | 4 ++-- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 524bead..7f2fe0b 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -76,6 +76,7 @@ select = [ # "ERA001", "RUF", "D409", + "D416", "TCH", "TID251", "T20", diff --git a/src/pyrho/charge_density.py b/src/pyrho/charge_density.py index de111bf..d393615 100644 --- a/src/pyrho/charge_density.py +++ b/src/pyrho/charge_density.py @@ -31,7 +31,7 @@ class ChargeDensity(MSONable): Defines a charge density with a PGrid object along with the atomic structure. Attributes: - ----------- + ---------- pgrids: Dict[str, PGrid] Dictionaries whose values are periodic ``PGrid`` objects representing some periodic scalar field (typically the keys are ``total`` and ``diff`` @@ -68,7 +68,7 @@ def normalized_data(self) -> dict[str, npt.NDArray]: volumetric data we should convert them to the same units (electrons / Angstrom^3) Returns: - -------- + ------- dict[str, NDArray]: The normalized data in units of (electrons / Angstrom^3) From 24e15e430bc900d30415ae7c73fd2c965f6488a9 Mon Sep 17 00:00:00 2001 From: "@jmmshn" Date: Thu, 22 Feb 2024 16:25:09 -0800 Subject: [PATCH 32/32] docs --- pyproject.toml | 3 +-- src/pyrho/charge_density.py | 32 ++++++++++++++++---------------- src/pyrho/pgrid.py | 12 ++++++------ src/pyrho/utils.py | 16 ++++++++-------- src/pyrho/vis/scatter.py | 2 +- 5 files changed, 32 insertions(+), 33 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 7f2fe0b..2c03c44 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -76,7 +76,6 @@ select = [ # "ERA001", "RUF", "D409", - "D416", "TCH", "TID251", "T20", @@ -98,7 +97,7 @@ skip-magic-trailing-comma = false line-ending = "auto" [tool.ruff.lint.pydocstyle] -convention = "google" +convention = "numpy" [tool.mypy] ignore_missing_imports = true diff --git a/src/pyrho/charge_density.py b/src/pyrho/charge_density.py index d393615..06a7a83 100644 --- a/src/pyrho/charge_density.py +++ b/src/pyrho/charge_density.py @@ -30,7 +30,7 @@ class ChargeDensity(MSONable): Defines a charge density with a PGrid object along with the atomic structure. - Attributes: + Attributes ---------- pgrids: Dict[str, PGrid] Dictionaries whose values are periodic ``PGrid`` objects @@ -67,7 +67,7 @@ def normalized_data(self) -> dict[str, npt.NDArray]: Since different codes use different normalization methods for volumetric data we should convert them to the same units (electrons / Angstrom^3) - Returns: + Returns ------- dict[str, NDArray]: The normalized data in units of (electrons / Angstrom^3) @@ -94,7 +94,7 @@ def normalized_pgrids(self) -> dict[str, PGrid]: Since different codes use different normalization methods for volumetric data we should convert them to the same units (electrons / Angstrom^3) - Returns: + Returns ------- dict[str, PGrid]: The normalized pgrids in units of (electrons / Angstrom^3) @@ -134,7 +134,7 @@ def from_pmg( - 'vasp' sum of the data / number of grid points == number of electrons - None/"none" no normalization - Returns: + Returns ------- ChargeDensity: The charge density object @@ -173,7 +173,7 @@ def get_data_in_cube(self, s: float, ngrid: int, key: str = "total") -> npt.NDAr key: The key to read from ``self.normalized_data`` - Returns: + Returns ------- NDArray: Regridded data in a ngrid x ngrid x ngrid array @@ -205,7 +205,7 @@ def get_transformed( up_sample: The factor to scale up the sampling of the grid data using Fourier interpolation - Returns: + Returns ------- ChargeDensity: The transformed ChargeDensity object @@ -256,7 +256,7 @@ def to_Chgcar(self) -> Chgcar: Scale and convert each key in the pgrids dictionary and create a ``Chgcar`` object - Returns: + Returns ------- Chgcar: The charge density object @@ -271,7 +271,7 @@ def to_VolumetricData( Scale and convert each key in the pgrids dictionary and create a ``VolumetricData`` object - Returns: + Returns ------- VolumetricData: The charge density object @@ -299,7 +299,7 @@ def from_file( The pymatgen object to read from the file (default: Chgcar). the `from_file` method from this class will be called to read the file. - Returns: + Returns ------- ChargeDensity: The ChargeDensity object @@ -320,7 +320,7 @@ def from_hdf5( The pymatgen object to read from the file (default: Chgcar). the `from_file` method from this class will be called to read the file. - Returns: + Returns ------- ChargeDensity: The ChargeDensity object @@ -342,7 +342,7 @@ def get_matched_structure_mapping( sc_struct: bigger cell sm: StructureMatcher instance - Returns: + Returns ------- sc_m : supercell matrix to apply to s1 to get s2 total_t : translation to apply on s1 * sc_m to get s2 @@ -372,7 +372,7 @@ def get_volumetric_like_sc( ): """Get the volumetric data in the supercell. - Parameters: + Parameters ---------- vd: VolumeData instance sc_struct: supercell structure. @@ -384,7 +384,7 @@ def get_volumetric_like_sc( same as VASP's CHGCAR file. If None, no normalization is done. - Returns: + Returns ------- VolumetricData: volumetric data in the supercell """ @@ -422,7 +422,7 @@ def multiply_aug(data_aug: list[str], factor: int) -> list[str]: factor: The multiplication factor (some integer number of times it gets repeated) - Returns: + Returns ------- List[str]: Each line of the augmentation data. @@ -477,7 +477,7 @@ def _normalize_data( where the second `/vol` account for the different number of electrons in different cells - Returns: + Returns ------- NDArray: The normalized grid data @@ -505,7 +505,7 @@ def _scaled_data( normalization: The normalization method defaults to vasp - Returns: + Returns ------- NDArray: The un-normalized grid data diff --git a/src/pyrho/pgrid.py b/src/pyrho/pgrid.py index 9160f40..a8f4882 100644 --- a/src/pyrho/pgrid.py +++ b/src/pyrho/pgrid.py @@ -24,7 +24,7 @@ class PGrid(MSONable): def __init__(self, grid_data: npt.NDArray, lattice: npt.NDArray): """Initialize the PGrid object. - Attributes: + Attributes ---------- grid_data: Data stored on the regular rid @@ -61,7 +61,7 @@ def _transform_data( up_sample: The factor to scale up the sampling of the grid data using Fourier interpolation - Returns: + Returns ------- NDArray: The transformed data @@ -89,7 +89,7 @@ def __mul__(self, factor: float) -> PGrid: factor: The factor to multiply the grid data by - Returns: + Returns ------- PGrid: The new PGrid object @@ -105,7 +105,7 @@ def __truediv__(self, factor: float) -> PGrid: factor: The factor to divide the grid data by - Returns: + Returns ------- PGrid: The new PGrid object @@ -133,7 +133,7 @@ def get_transformed( up_sample: The factor to scale up the sampling of the grid data using Fourier interpolation - Returns: + Returns ------- PGrid: The transformed PGrid object @@ -161,7 +161,7 @@ def lossy_smooth_compression( smear_std: standard deviation of the Gaussian smoothing - Returns: + Returns ------- NDArray: Smoothed array diff --git a/src/pyrho/utils.py b/src/pyrho/utils.py index c623895..f8f4d3e 100644 --- a/src/pyrho/utils.py +++ b/src/pyrho/utils.py @@ -51,7 +51,7 @@ def pad_arr(arr_in: NDArray, shape: List[int]) -> NDArray: shape: Desired shape of the array - Returns: + Returns ------- NDArray: padded data @@ -117,7 +117,7 @@ def interpolate_fourier(arr_in: NDArray, shape: List[int]) -> NDArray: shape: Desired shape shape of the interpolated data - Returns: + Returns ------- NDArray: Interpolated data in the desired shape @@ -144,7 +144,7 @@ def roll_array(arr: NDArray, roll_vec: List[int]) -> NDArray: roll_vec: number of indices in each direction to roll - Returns: + Returns ------- NDArray: The rolled array @@ -194,7 +194,7 @@ def get_sc_interp( origin: Shift applied to the origin in fractional coordinates - Returns: + Returns ------- NDArray: size ``(ndim x prod(grid_size))`` the cartesian coordinates of each point in the new data @@ -238,7 +238,7 @@ def get_padded_array(data_in: NDArray) -> NDArray: data_in: Array to be padded - Returns: + Returns ------- NDArray: Padded array @@ -267,7 +267,7 @@ def get_plane_spacing(lattice: NDArray) -> List[float]: lattice: List of lattice vectors in cartesian coordinates - Returns: + Returns ------- List[float]: List where the k-th element is is the spacing of planes generated by all @@ -312,7 +312,7 @@ def get_ucell_frac_fit_sphere(lattice: np.ndarray, r: float = 0.2) -> Iterable[f r: width of the sphere - Returns: + Returns ------- Iterable of floats fraction of lattice vector in each direction need to fit the sphere @@ -347,7 +347,7 @@ def gaussian_smear( multiple: ``multiple * sigma`` is the cutoff radius for the smearing - Returns: + Returns ------- NDArray: The smear data array. diff --git a/src/pyrho/vis/scatter.py b/src/pyrho/vis/scatter.py index 0c63f73..08b5266 100644 --- a/src/pyrho/vis/scatter.py +++ b/src/pyrho/vis/scatter.py @@ -48,7 +48,7 @@ def get_scatter_plot( Plotter to use, either "matplotlib" or "plotly" - Returns: + Returns ------- Figure | Axes: `Figure` object or `Axes` object from matplotlib to be rendered in a notebook