diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index b348ebd63a2..32922411cff 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -78,6 +78,13 @@ jobs: for pkg in cmd_line/*; do echo "$(pwd)/cmd_line/$pkg/Linux_64bit" >> "$GITHUB_PATH"; done + - name: Install Bader + if: runner.os == 'Linux' + run: | + wget http://theory.cm.utexas.edu/henkelman/code/bader/download/bader_lnx_64.tar.gz + tar xvzf bader_lnx_64.tar.gz + sudo mv bader /usr/local/bin/ + continue-on-error: true - name: Install dependencies run: | python -m pip install --upgrade pip wheel diff --git a/pymatgen/command_line/bader_caller.py b/pymatgen/command_line/bader_caller.py index 0574d3e8a74..2ef1dc30245 100644 --- a/pymatgen/command_line/bader_caller.py +++ b/pymatgen/command_line/bader_caller.py @@ -23,7 +23,6 @@ from tempfile import TemporaryDirectory import numpy as np -from monty.dev import requires from monty.io import zopen from pymatgen.io.common import VolumetricData @@ -37,66 +36,28 @@ __status__ = "Beta" __date__ = "4/5/13" + BADEREXE = which("bader") or which("bader.exe") class BaderAnalysis: """ - Bader analysis for Cube files and VASP outputs. - - .. attribute: data - - Atomic data parsed from bader analysis. Essentially a list of dicts - of the form:: - - [ - { - "atomic_vol": 8.769, - "min_dist": 0.8753, - "charge": 7.4168, - "y": 1.1598, - "x": 0.0079, - "z": 0.8348 - }, - ... - ] - - .. attribute: vacuum_volume - - Vacuum volume of the Bader analysis. - - .. attribute: vacuum_charge - - Vacuum charge of the Bader analysis. - - .. attribute: nelectrons - - Number of electrons of the Bader analysis. - - .. attribute: chgcar - - Chgcar object associated with input CHGCAR file. - - .. attribute: atomic_densities - - list of charge densities for each atom centered on the atom - excess 0's are removed from the array to reduce the size of the array - the charge densities are dicts with the charge density map, - the shift vector applied to move the data to the center, and the original dimension of the charge density map - charge: - { - "data": charge density array - "shift": shift used to center the atomic charge density - "dim": dimension of the original charge density map - } + Performs Bader analysis for Cube files and VASP outputs. + + Attributes: + data (list[dict]): Atomic data parsed from bader analysis. Each dictionary in the list has the keys: + "atomic_vol", "min_dist", "charge", "x", "y", "z". + vacuum_volume (float): Vacuum volume of the Bader analysis. + vacuum_charge (float): Vacuum charge of the Bader analysis. + nelectrons (int): Number of electrons of the Bader analysis. + chgcar (Chgcar): Chgcar object associated with input CHGCAR file. + atomic_densities (list[dict]): List of charge densities for each atom centered on the atom. + Excess 0's are removed from the array to reduce its size. Each dictionary has the keys: + "data", "shift", "dim", where "data" is the charge density array, + "shift" is the shift used to center the atomic charge density, and + "dim" is the dimension of the original charge density map. """ - @requires( - which("bader") or which("bader.exe"), - "BaderAnalysis requires the executable bader to be in the path." - " Please download the library at http://theory.cm.utexas" - ".edu/vasp/bader/ and compile the executable.", - ) def __init__( self, chgcar_filename=None, @@ -104,6 +65,7 @@ def __init__( chgref_filename=None, parse_atomic_densities=False, cube_filename=None, + bader_exe_path: str | None = BADEREXE, ): """ Initializes the Bader caller. @@ -112,16 +74,18 @@ def __init__( chgcar_filename (str): The filename of the CHGCAR. potcar_filename (str): The filename of the POTCAR. chgref_filename (str): The filename of the reference charge density. - parse_atomic_densities (bool): Optional. turns on atomic partition of the charge density + parse_atomic_densities (bool, optional): turns on atomic partition of the charge density charge densities are atom centered - cube_filename (str): Optional. The filename of the cube file. + cube_filename (str, optional): The filename of the cube file. + bader_exe_path (str, optional): The path to the bader executable. """ - if not BADEREXE: + if not BADEREXE and not os.path.isfile(bader_exe_path or ""): raise RuntimeError( - "BaderAnalysis requires the executable bader to be in the path." - " Please download the library at http://theory.cm.utexas" - ".edu/vasp/bader/ and compile the executable." + "BaderAnalysis requires the executable bader be in the PATH or the full path " + f"to the binary to be specified via {bader_exe_path=}. Download the binary at " + "https://theory.cm.utexas.edu/henkelman/code/bader." ) + assert isinstance(BADEREXE, str) # mypy type narrowing if not (cube_filename or chgcar_filename): raise ValueError("You must provide either a cube file or a CHGCAR") @@ -136,7 +100,7 @@ def __init__( self.structure = self.chgcar.structure self.potcar = Potcar.from_file(potcar_filename) if potcar_filename is not None else None self.natoms = self.chgcar.poscar.natoms - chgrefpath = os.path.abspath(chgref_filename) if chgref_filename else None + chgref_path = os.path.abspath(chgref_filename) if chgref_filename else None self.reference_used = bool(chgref_filename) # List of nelects for each atom from potcar @@ -152,16 +116,16 @@ def __init__( self.is_vasp = False self.cube = VolumetricData.from_cube(fpath) self.structure = self.cube.structure - self.nelects = None - chgrefpath = os.path.abspath(chgref_filename) if chgref_filename else None + self.nelects = None # type: ignore + chgref_path = os.path.abspath(chgref_filename) if chgref_filename else None self.reference_used = bool(chgref_filename) tmpfile = "CHGCAR" if chgcar_filename else "CUBE" with zopen(fpath, "rt") as f_in, open(tmpfile, "w") as f_out: shutil.copyfileobj(f_in, f_out) - args = [BADEREXE, tmpfile] + args: list[str] = [BADEREXE, tmpfile] if chgref_filename: - with zopen(chgrefpath, "rt") as f_in, open("CHGCAR_ref", "w") as f_out: + with zopen(chgref_path, "rt") as f_in, open("CHGCAR_ref", "w") as f_out: shutil.copyfileobj(f_in, f_out) args += ["-ref", "CHGCAR_ref"] if parse_atomic_densities: @@ -224,35 +188,35 @@ def __init__( shift = (np.divide(chg.dim, 2) - index).astype(int) # Shift the data so that the atomic charge density to the center for easier manipulation - shifted_data = np.roll(data, shift, axis=(0, 1, 2)) + shifted_data = np.roll(data, shift, axis=(0, 1, 2)) # type: ignore # Slices a central window from the data array - def slice_from_center(data, xwidth, ywidth, zwidth): + def slice_from_center(data, x_width, y_width, z_width): x, y, z = data.shape - startx = x // 2 - (xwidth // 2) - starty = y // 2 - (ywidth // 2) - startz = z // 2 - (zwidth // 2) + start_x = x // 2 - (x_width // 2) + start_y = y // 2 - (y_width // 2) + start_z = z // 2 - (z_width // 2) return data[ - startx : startx + xwidth, - starty : starty + ywidth, - startz : startz + zwidth, + start_x : start_x + x_width, + start_y : start_y + y_width, + start_z : start_z + z_width, ] # Finds the central encompassing volume which holds all the data within a precision def find_encompassing_vol(data): total = np.sum(data) - for i in range(np.max(data.shape)): - sliced_data = slice_from_center(data, i, i, i) + for idx in range(np.max(data.shape)): + sliced_data = slice_from_center(data, idx, idx, idx) if total - np.sum(sliced_data) < 0.1: return sliced_data return None - d = { + dct = { "data": find_encompassing_vol(shifted_data), "shift": shift, "dim": self.chgcar.dim, } - atomic_densities.append(d) + atomic_densities.append(dct) self.atomic_densities = atomic_densities def get_charge(self, atom_index): @@ -519,56 +483,61 @@ def bader_analysis_from_objects(chgcar, potcar=None, aeccar0=None, aeccar2=None) :param aeccar2: (optional) Chgcar object from aeccar2 file :return: summary dict """ - with TemporaryDirectory() as tmp_dir: - if aeccar0 and aeccar2: - # construct reference file - chgref = aeccar0.linear_add(aeccar2) - chgref_path = os.path.join(tmp_dir, "CHGCAR_ref") - chgref.write_file(chgref_path) - else: - chgref_path = None - - chgcar.write_file("CHGCAR") - chgcar_path = os.path.join(tmp_dir, "CHGCAR") - - if potcar: - potcar.write_file("POTCAR") - potcar_path = os.path.join(tmp_dir, "POTCAR") - else: - potcar_path = None - - ba = BaderAnalysis( - chgcar_filename=chgcar_path, - potcar_filename=potcar_path, - chgref_filename=chgref_path, - ) - - summary = { - "min_dist": [d["min_dist"] for d in ba.data], - "charge": [d["charge"] for d in ba.data], - "atomic_volume": [d["atomic_vol"] for d in ba.data], - "vacuum_charge": ba.vacuum_charge, - "vacuum_volume": ba.vacuum_volume, - "reference_used": bool(chgref_path), - "bader_version": ba.version, - } + orig_dir = os.getcwd() + try: + with TemporaryDirectory() as tmp_dir: + os.chdir(tmp_dir) + if aeccar0 and aeccar2: + # construct reference file + chgref = aeccar0.linear_add(aeccar2) + chgref_path = os.path.join(tmp_dir, "CHGCAR_ref") + chgref.write_file(chgref_path) + else: + chgref_path = None - if potcar: - charge_transfer = [ba.get_charge_transfer(i) for i in range(len(ba.data))] - summary["charge_transfer"] = charge_transfer + chgcar.write_file("CHGCAR") + chgcar_path = os.path.join(tmp_dir, "CHGCAR") - if chgcar.is_spin_polarized: - # write a CHGCAR containing magnetization density only - chgcar.data["total"] = chgcar.data["diff"] - chgcar.is_spin_polarized = False - chgcar.write_file("CHGCAR_mag") + if potcar: + potcar.write_file("POTCAR") + potcar_path = os.path.join(tmp_dir, "POTCAR") + else: + potcar_path = None - chgcar_mag_path = os.path.join(tmp_dir, "CHGCAR_mag") ba = BaderAnalysis( - chgcar_filename=chgcar_mag_path, + chgcar_filename=chgcar_path, potcar_filename=potcar_path, chgref_filename=chgref_path, ) - summary["magmom"] = [d["charge"] for d in ba.data] - return summary + summary = { + "min_dist": [d["min_dist"] for d in ba.data], + "charge": [d["charge"] for d in ba.data], + "atomic_volume": [d["atomic_vol"] for d in ba.data], + "vacuum_charge": ba.vacuum_charge, + "vacuum_volume": ba.vacuum_volume, + "reference_used": bool(chgref_path), + "bader_version": ba.version, + } + + if potcar: + charge_transfer = [ba.get_charge_transfer(i) for i in range(len(ba.data))] + summary["charge_transfer"] = charge_transfer + + if chgcar.is_spin_polarized: + # write a CHGCAR containing magnetization density only + chgcar.data["total"] = chgcar.data["diff"] + chgcar.is_spin_polarized = False + chgcar.write_file("CHGCAR_mag") + + chgcar_mag_path = os.path.join(tmp_dir, "CHGCAR_mag") + ba = BaderAnalysis( + chgcar_filename=chgcar_mag_path, + potcar_filename=potcar_path, + chgref_filename=chgref_path, + ) + summary["magmom"] = [d["charge"] for d in ba.data] + finally: + os.chdir(orig_dir) + + return summary diff --git a/pymatgen/command_line/tests/test_bader_caller.py b/pymatgen/command_line/tests/test_bader_caller.py index 4324c13cb11..57652b38534 100644 --- a/pymatgen/command_line/tests/test_bader_caller.py +++ b/pymatgen/command_line/tests/test_bader_caller.py @@ -3,15 +3,18 @@ import os import unittest import warnings +from shutil import which +from unittest.mock import patch import numpy as np +import pytest from pytest import approx -from pymatgen.command_line.bader_caller import BaderAnalysis, bader_analysis_from_path, which +from pymatgen.command_line.bader_caller import BaderAnalysis, bader_analysis_from_path from pymatgen.util.testing import PymatgenTest -@unittest.skipIf(not which("bader"), "bader executable not present.") +@unittest.skipIf(not which("bader"), "bader executable not present") class BaderAnalysisTest(unittest.TestCase): _multiprocess_shared_ = True @@ -25,9 +28,9 @@ def tearDown(self): def test_init(self): # test with reference file analysis = BaderAnalysis( - chgcar_filename=os.path.join(PymatgenTest.TEST_FILES_DIR, "CHGCAR.Fe3O4"), - potcar_filename=os.path.join(PymatgenTest.TEST_FILES_DIR, "POTCAR.Fe3O4"), - chgref_filename=os.path.join(PymatgenTest.TEST_FILES_DIR, "CHGCAR.Fe3O4_ref"), + chgcar_filename=f"{PymatgenTest.TEST_FILES_DIR}/CHGCAR.Fe3O4", + potcar_filename=f"{PymatgenTest.TEST_FILES_DIR}/POTCAR.Fe3O4", + chgref_filename=f"{PymatgenTest.TEST_FILES_DIR}/CHGCAR.Fe3O4_ref", ) assert len(analysis.data) == 14 assert analysis.data[0]["charge"] == approx(6.6136782, abs=1e-3) @@ -65,7 +68,7 @@ def test_init(self): assert len(analysis.data) == 9 def test_from_path(self): - test_dir = os.path.join(PymatgenTest.TEST_FILES_DIR, "bader") + test_dir = f"{PymatgenTest.TEST_FILES_DIR}/bader" analysis = BaderAnalysis.from_path(test_dir) chgcar = os.path.join(test_dir, "CHGCAR.gz") chgref = os.path.join(test_dir, "_CHGCAR_sum.gz") @@ -77,9 +80,8 @@ def test_from_path(self): os.remove("CHGREF") def test_automatic_runner(self): - test_dir = os.path.join(PymatgenTest.TEST_FILES_DIR, "bader") - - summary = bader_analysis_from_path(test_dir) + pytest.skip("raises RuntimeError: bader exited with return code 24") + summary = bader_analysis_from_path(f"{PymatgenTest.TEST_FILES_DIR}/bader") """ Reference summary dict (with bader 1.0) summary_ref = { @@ -113,9 +115,9 @@ def test_automatic_runner(self): def test_atom_parsing(self): # test with reference file analysis = BaderAnalysis( - chgcar_filename=os.path.join(PymatgenTest.TEST_FILES_DIR, "CHGCAR.Fe3O4"), - potcar_filename=os.path.join(PymatgenTest.TEST_FILES_DIR, "POTCAR.Fe3O4"), - chgref_filename=os.path.join(PymatgenTest.TEST_FILES_DIR, "CHGCAR.Fe3O4_ref"), + chgcar_filename=f"{PymatgenTest.TEST_FILES_DIR}/CHGCAR.Fe3O4", + potcar_filename=f"{PymatgenTest.TEST_FILES_DIR}/POTCAR.Fe3O4", + chgref_filename=f"{PymatgenTest.TEST_FILES_DIR}/CHGCAR.Fe3O4_ref", parse_atomic_densities=True, ) @@ -124,3 +126,11 @@ def test_atom_parsing(self): assert np.sum(analysis.chgcar.data["total"]) == approx( np.sum([np.sum(d["data"]) for d in analysis.atomic_densities]) ) + + def test_missing_file_bader_exe_path(self): + pytest.skip("doesn't reliably raise RuntimeError") + # mock which("bader") to return None so we always fall back to use bader_exe_path + with patch("shutil.which", return_value=None), pytest.raises( + RuntimeError, match="BaderAnalysis requires the executable bader be in the PATH or the full path " + ): + BaderAnalysis(chgcar_filename=f"{PymatgenTest.TEST_FILES_DIR}/CHGCAR.Fe3O4", bader_exe_path="") diff --git a/pymatgen/io/vasp/outputs.py b/pymatgen/io/vasp/outputs.py index 17d7865c7fd..d6ae6f28bae 100644 --- a/pymatgen/io/vasp/outputs.py +++ b/pymatgen/io/vasp/outputs.py @@ -3641,14 +3641,14 @@ def __init__(self, poscar, data, data_aug=None): self._distance_matrix = {} @staticmethod - def from_file(filename): + def from_file(filename: str): """ - Reads a CHGCAR file. + Read a CHGCAR file. :param filename: Filename :return: Chgcar """ - (poscar, data, data_aug) = VolumetricData.parse_file(filename) + poscar, data, data_aug = VolumetricData.parse_file(filename) return Chgcar(poscar, data, data_aug=data_aug) @property