diff --git a/dev_scripts/potcar_scrambler.py b/dev_scripts/potcar_scrambler.py index 54f61ebb4ea..ea9e3777d56 100644 --- a/dev_scripts/potcar_scrambler.py +++ b/dev_scripts/potcar_scrambler.py @@ -114,7 +114,7 @@ def scramble_single_potcar(self, potcar: PotcarSingle): aux_str = "" if "TITEL" in line: - aux_str = " FAKE" + aux_str = " ; FAKE" scrambled_potcar_str += f"{cline}{aux_str}\n" if needs_sha256: diff --git a/pymatgen/core/__init__.py b/pymatgen/core/__init__.py index 698a55373f3..cd317670ce6 100644 --- a/pymatgen/core/__init__.py +++ b/pymatgen/core/__init__.py @@ -35,7 +35,7 @@ __maintainer__ = "Shyue Ping Ong, Matthew Horton, Janosh Riebesell" __maintainer_email__ = "shyuep@gmail.com" try: - __version__ = "2024.1.27" + __version__ = version("pymatgen") except PackageNotFoundError: # pragma: no cover # package is not installed pass diff --git a/pymatgen/core/libxcfunc.py b/pymatgen/core/libxcfunc.py index d0c4802e0a8..993e140bdd0 100644 --- a/pymatgen/core/libxcfunc.py +++ b/pymatgen/core/libxcfunc.py @@ -482,16 +482,12 @@ def is_hyb_mgga_family(self) -> bool: return self.family == "HYB_MGGA" def as_dict(self): - """Makes LibxcFunc obey the general json interface used in pymatgen for - easier serialization. - """ + """Serialize to MSONable dict representation e.g. to write to disk as JSON.""" return {"name": self.name, "@module": type(self).__module__, "@class": type(self).__name__} @classmethod - def from_dict(cls, dct): - """Makes LibxcFunc obey the general json interface used in pymatgen for - easier serialization. - """ + def from_dict(cls, dct: dict) -> LibxcFunc: + """Deserialize from MSONable dict representation.""" return cls[dct["name"]] def to_json(self): diff --git a/pymatgen/core/periodic_table.py b/pymatgen/core/periodic_table.py index b5a764cdfdc..b53ab3d59f4 100644 --- a/pymatgen/core/periodic_table.py +++ b/pymatgen/core/periodic_table.py @@ -747,22 +747,14 @@ def iupac_ordering(self): def __deepcopy__(self, memo): return Element(self.symbol) - @staticmethod - def from_dict(d) -> Element: - """Makes Element obey the general json interface used in pymatgen for - easier serialization. - """ - return Element(d["element"]) - def as_dict(self) -> dict[Literal["element", "@module", "@class"], str]: - """Makes Element obey the general json interface used in pymatgen for - easier serialization. - """ - return { - "@module": type(self).__module__, - "@class": type(self).__name__, - "element": self.symbol, - } + """Serialize to MSONable dict representation e.g. to write to disk as JSON.""" + return {"@module": type(self).__module__, "@class": type(self).__name__, "element": self.symbol} + + @staticmethod + def from_dict(dct: dict) -> Element: + """Deserialize from MSONable dict representation.""" + return Element(dct["element"]) @staticmethod def print_periodic_table(filter_function: Callable | None = None) -> None: diff --git a/pymatgen/core/xcfunc.py b/pymatgen/core/xcfunc.py index 67752fed56c..2354be2e3fe 100644 --- a/pymatgen/core/xcfunc.py +++ b/pymatgen/core/xcfunc.py @@ -173,13 +173,8 @@ def from_type_name(cls, typ, name): xc = LibxcFunc[name] return cls(xc=xc) - @classmethod - def from_dict(cls, d): - """Makes XcFunc obey the general json interface used in pymatgen for easier serialization.""" - return cls(xc=d.get("xc"), x=d.get("x"), c=d.get("c")) - def as_dict(self): - """Makes XcFunc obey the general json interface used in pymatgen for easier serialization.""" + """Serialize to MSONable dict representation e.g. to write to disk as JSON.""" dct = {"@module": type(self).__module__, "@class": type(self).__name__} if self.x is not None: dct["x"] = self.x.as_dict() @@ -189,6 +184,11 @@ def as_dict(self): dct["xc"] = self.xc.as_dict() return dct + @classmethod + def from_dict(cls, dct): + """Deserialize from MSONable dict representation.""" + return cls(xc=dct.get("xc"), x=dct.get("x"), c=dct.get("c")) + def __init__(self, xc=None, x=None, c=None) -> None: """ Args: diff --git a/pymatgen/io/vasp/outputs.py b/pymatgen/io/vasp/outputs.py index 3778c7d9f65..e83530d1ce9 100644 --- a/pymatgen/io/vasp/outputs.py +++ b/pymatgen/io/vasp/outputs.py @@ -988,12 +988,12 @@ def get_vbm_cbm(fermi): # it is actually a metal return self.efermi - def get_potcars(self, path: str | Path) -> Potcar | None: - """ - Returns the POTCAR from the specified path. + def get_potcars(self, path: str | Path | bool) -> Potcar | None: + """Returns the POTCAR from the specified path. Args: - path (str | Path): The path to search for POTCARs. + path (str | Path | bool): If a str or Path, the path to search for POTCARs. + If a bool, whether to take the search path from the specified vasprun.xml Returns: Potcar | None: The POTCAR from the specified path or None if not found/no path specified. @@ -1005,7 +1005,10 @@ def get_potcars(self, path: str | Path) -> Potcar | None: if isinstance(path, (str, Path)) and "POTCAR" in str(path): potcar_paths = [str(path)] else: - search_path = os.path.split(self.filename)[0] if path is True else str(path) + # the abspath is needed here in cases where no leading directory is specified, + # e.g., Vasprun("vasprun.xml"). see gh-3586: + search_path = os.path.dirname(os.path.abspath(self.filename)) if path is True else str(path) + potcar_paths = [ f"{search_path}/{fn}" for fn in os.listdir(search_path) if fn.startswith("POTCAR") and ".spec" not in fn ] diff --git a/requirements.txt b/requirements.txt index c431d79e148..e4318c49dae 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,8 +1,7 @@ numpy==1.25.2 sympy==1.11.1 requests==2.31.0 -monty==2024.1.26 ->>>>>>> bee080171 (Fix monty version.) +monty==2024.1.23 ruamel.yaml==0.17.32 scipy==1.11.2 tabulate==0.9.0 diff --git a/setup.py b/setup.py index 0e75063cb68..7b5a433b730 100644 --- a/setup.py +++ b/setup.py @@ -29,7 +29,7 @@ python_requires=">=3.9", install_requires=[ "matplotlib>=1.5", - "monty>=3.0.2", + "monty<=2024.1.26", # https://github.com/materialsvirtuallab/monty/issues/610 "networkx>=2.2", "numpy>=1.25.0", "palettable>=3.1.1", diff --git a/tests/analysis/test_phase_diagram.py b/tests/analysis/test_phase_diagram.py index bc65b4b6ddc..55ab924b24d 100644 --- a/tests/analysis/test_phase_diagram.py +++ b/tests/analysis/test_phase_diagram.py @@ -614,6 +614,7 @@ def test_read_json(self): dumpfn(self.pd, f"{self.tmp_path}/pd.json") pd = loadfn(f"{self.tmp_path}/pd.json") assert isinstance(pd, PhaseDiagram) + assert pd.elements == self.pd.elements assert {*pd.as_dict()} == {*self.pd.as_dict()} def test_el_refs(self): diff --git a/tests/files/POTCAR b/tests/files/POTCAR deleted file mode 100644 index 09e4a392b9f..00000000000 --- a/tests/files/POTCAR +++ /dev/null @@ -1,5432 +0,0 @@ - PAW_PBE Fe 06Sep2000 - 8.00000000000000000 - parameters from PSCTR are: - VRHFIN =Fe: d7 s1 - LEXCH = PE - EATOM = 594.4687 eV, 43.6922 Ry - - TITEL = PAW_PBE Fe 06Sep2000 - LULTRA = F use ultrasoft PP ? - IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no - RPACOR = 2.000 partial core radius - POMASS = 55.847; ZVAL = 8.000 mass and valenz - RCORE = 2.300 outmost cutoff radius - RWIGS = 2.460; RWIGS = 1.302 wigner-seitz radius (au A) - ENMAX = 267.883; ENMIN = 200.912 eV - RCLOC = 1.701 cutoff for local pot - LCOR = T correct aug charges - LPAW = T paw PP - EAUG = 511.368 - DEXC = -.022 - RMAX = 2.817 core radius for proj-oper - RAUG = 1.300 factor for augmentation sphere - RDEP = 2.442 radius for radial grids - QCUT = -4.437; QGAM = 8.874 optimization parameters - - Description - l E TYP RCUT TYP RCUT - 2 .000 23 2.300 - 2 .000 23 2.300 - 0 .000 23 2.300 - 0 .000 23 2.300 - 1 -.200 23 2.300 - 1 .000 23 2.300 - 3 .000 7 .000 - Error from kinetic energy argument (eV) - NDATA = 100 - STEP = 20.000 1.050 - 97.7 96.4 95.6 94.1 93.3 91.6 89.9 88.9 - 87.0 85.0 84.0 81.9 79.7 77.4 75.1 72.7 - 70.3 67.9 65.4 61.7 59.2 56.6 52.9 50.4 - 47.9 44.3 40.8 38.4 35.1 31.9 28.8 25.9 - 23.2 20.6 18.2 16.0 13.3 11.5 9.41 8.01 - 6.38 5.01 3.88 2.94 2.20 1.60 1.15 .727 - .490 .288 .162 .101 .573E-01 .367E-01 .282E-01 .268E-01 - .268E-01 .258E-01 .231E-01 .190E-01 .144E-01 .102E-01 .691E-02 .438E-02 - .323E-02 .271E-02 .262E-02 .260E-02 .239E-02 .203E-02 .152E-02 .106E-02 - .729E-03 .564E-03 .513E-03 .508E-03 .481E-03 .409E-03 .300E-03 .215E-03 - .160E-03 .144E-03 .142E-03 .131E-03 .105E-03 .764E-04 .571E-04 .504E-04 - .494E-04 .447E-04 .342E-04 .254E-04 .210E-04 .204E-04 .186E-04 .144E-04 - .107E-04 .960E-05 .924E-05 .776E-05 -END of PSCTR-controll parameters - local 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.220876479080E-01 - pseudo wavefunction - .443169753415E-12 .486025250956E-12 .533024970099E-12 .584569666257E-12 .641098848781E-12 - .703094528547E-12 .771085327954E-12 .845650988353E-12 .927427313374E-12 .101711159026E-11 - .111546853548E-11 .122333681528E-11 .134163619679E-11 .147137539064E-11 .161366065204E-11 - .176970521352E-11 .194083962985E-11 .212852312345E-11 .233435602673E-11 .256009342780E-11 - .280766013569E-11 .307916709269E-11 .337692937393E-11 .370348592737E-11 .406162122290E-11 - .445438899477E-11 .488513828012E-11 .535754197536E-11 .587562815412E-11 .644381441364E-11 - .706694554258E-11 .775033483137E-11 .849980937737E-11 .932175977110E-11 .102231945873E-10 - .112118001454E-10 .122960060488E-10 .134850570623E-10 .147890919395E-10 .162192298743E-10 - .177876653108E-10 .195077719229E-10 .213942166480E-10 .234630847489E-10 .257320169685E-10 - .282203599485E-10 .309493311932E-10 .339421999862E-10 .372244858022E-10 .408241759046E-10 - .447719639869E-10 .491015118899E-10 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.231570578576E-01 .253011276491E-01 - .276370922984E-01 .301810355454E-01 .329502075386E-01 .359630781550E-01 .392393867838E-01 - .428001870607E-01 .466678847561E-01 .508662667049E-01 .554205183062E-01 .603572267287E-01 - .657043665123E-01 .714912637804E-01 .777485347506E-01 .845079936729E-01 .918025247303E-01 - .996659118186E-01 .108132619496E+00 .117237517770E+00 .127015542792E+00 .137501285014E+00 - .148728495915E+00 .160729504138E+00 .173534531820E+00 .187170902117E+00 .201662129543E+00 - .217026885865E+00 .233277835985E+00 .250420340784E+00 .268451027289E+00 .287356231083E+00 - .307110321700E+00 .327673929084E+00 .348992098219E+00 .370992409851E+00 .393583118098E+00 - .416651370493E+00 .440061592813E+00 .463654139398E+00 .487244329335E+00 .510622008938E+00 - .533551800330E+00 .555774212943E+00 .577007807299E+00 .596952605557E+00 .615294937499E+00 - .631713889554E+00 .645889482979E+00 .657512639899E+00 .666296896425E+00 .671991684953E+00 - .674396827918E+00 .673377660158E+00 .668879927124E+00 .660943297839E+00 .649711998469E+00 - .635440739369E+00 .618493813187E+00 .599335038189E+00 .578506181280E+00 .556591709476E+00 - .534168292339E+00 .511738525204E+00 .489649972539E+00 .468018344882E+00 .446844854639E+00 - ae wavefunction - .290743485819E-09 .317143897068E-09 .345696513897E-09 .376596061706E-09 .410053503810E-09 - .446297517345E-09 .485576095754E-09 .528158289436E-09 .574336097020E-09 .624426521812E-09 - .678773807256E-09 .737751869207E-09 .801766941832E-09 .871260457267E-09 .946712179993E-09 - .102864361949E-08 .111762174616E-08 .121426303817E-08 .131923788978E-08 .143327541376E-08 - .155716867362E-08 .169178038538E-08 .183804913156E-08 .199699613382E-08 .216973263581E-08 - .235746795173E-08 .256151824163E-08 .278331608008E-08 .302442089063E-08 .328653032604E-08 - .357149268056E-08 .388132042945E-08 .421820499937E-08 .458453288277E-08 .498290322035E-08 - .541614698692E-08 .588734792837E-08 .639986541203E-08 .695735936673E-08 .756381750643E-08 - 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- 1 .000 23 1.900 - 2 .000 23 1.900 - Error from kinetic energy argument (eV) - NDATA = 100 - STEP = 20.000 1.050 - 32.8 30.5 29.4 27.3 26.3 24.3 22.4 21.5 - 19.8 18.2 17.4 16.0 14.6 13.3 12.2 11.1 - 10.1 9.17 8.33 7.19 6.52 5.90 5.08 4.59 - 4.14 3.55 3.04 2.74 2.34 2.00 1.71 1.46 - 1.24 1.06 .898 .763 .614 .522 .419 .356 - .285 .229 .183 .147 .117 .937E-01 .745E-01 .557E-01 - .439E-01 .324E-01 .236E-01 .182E-01 .131E-01 .934E-02 .628E-02 .462E-02 - .356E-02 .285E-02 .252E-02 .240E-02 .235E-02 .231E-02 .221E-02 .203E-02 - .181E-02 .153E-02 .125E-02 .100E-02 .784E-03 .658E-03 .575E-03 .534E-03 - .511E-03 .486E-03 .444E-03 .394E-03 .331E-03 .273E-03 .224E-03 .196E-03 - .178E-03 .168E-03 .157E-03 .139E-03 .119E-03 .993E-04 .846E-04 .751E-04 - .696E-04 .645E-04 .570E-04 .491E-04 .411E-04 .361E-04 .331E-04 .304E-04 - .268E-04 .231E-04 .196E-04 .177E-04 -END of PSCTR-controll parameters - local part - 98.2657514061040160 - .20052014E+02 .20050714E+02 .20057151E+02 .20067872E+02 .20082864E+02 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-.400168877474E-01 -.507351939728E-01 -.626803312990E-01 -.759333832365E-01 - -.905767138464E-01 -.106693710463E+00 -.124368525245E+00 -.143685810022E+00 -.164730438713E+00 - -.187587212879E+00 - End of Dataset - PAW_PBE O 08Apr2002 - 6.00000000000000000 - parameters from PSCTR are: - VRHFIN =O: s2p4 - LEXCH = PE - EATOM = 432.3788 eV, 31.7789 Ry - - TITEL = PAW_PBE O 08Apr2002 - LULTRA = F use ultrasoft PP ? - IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no - RPACOR = .000 partial core radius - POMASS = 16.000; ZVAL = 6.000 mass and valenz - RCORE = 1.520 outmost cutoff radius - RWIGS = 1.550; RWIGS = .820 wigner-seitz radius (au A) - ENMAX = 400.000; ENMIN = 300.000 eV - ICORE = 2 local potential - LCOR = T correct aug charges - LPAW = T paw PP - EAUG = 605.392 - DEXC = .000 - RMAX = 2.264 core radius for proj-oper - RAUG = 1.300 factor for augmentation sphere - RDEP = 1.550 radius for radial grids - QCUT = -5.520; QGAM = 11.041 optimization parameters - - Description - l E TYP RCUT TYP RCUT - 0 .000 23 1.200 - 0 -.700 23 1.200 - 1 .000 23 1.520 - 1 .600 23 1.520 - 2 .000 7 1.500 - Error from kinetic energy argument (eV) - NDATA = 100 - STEP = 20.000 1.050 - 163. 160. 159. 156. 154. 151. 148. 146. - 142. 139. 137. 134. 130. 126. 123. 119. - 115. 111. 108. 102. 98.8 95.2 90.0 86.6 - 83.2 78.3 73.5 70.4 65.9 61.6 57.4 53.4 - 49.6 46.0 42.6 39.3 35.3 32.4 28.9 26.4 - 23.4 20.6 18.1 15.8 13.7 11.9 10.3 8.47 - 7.22 5.87 4.73 3.95 3.13 2.45 1.80 1.37 - 1.03 .721 .493 .329 .215 .138 .882E-01 .534E-01 - .367E-01 .267E-01 .223E-01 .205E-01 .193E-01 .181E-01 .162E-01 .138E-01 - .112E-01 .878E-02 .646E-02 .490E-02 .370E-02 .300E-02 .259E-02 .238E-02 - .219E-02 .196E-02 .167E-02 .132E-02 .100E-02 .764E-03 .617E-03 .544E-03 - .522E-03 .507E-03 .467E-03 .403E-03 .312E-03 .236E-03 .181E-03 .157E-03 - .152E-03 .150E-03 .139E-03 .118E-03 -END of PSCTR-controll parameters - local part - 122.832189257630020 - .23155445E+02 .23152693E+02 .23149261E+02 .23143544E+02 .23135541E+02 - 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a/tests/files/fake_potcars/modified_potcars_data/POT_GGA_PAW_PBE_54/POTCAR.Fe_pv_with_hash.gz and b/tests/files/fake_potcars/modified_potcars_data/POT_GGA_PAW_PBE_54/POTCAR.Fe_pv_with_hash.gz differ diff --git a/tests/files/fake_potcars/modified_potcars_header/POT_GGA_PAW_PBE/POTCAR.Fe_pv.gz b/tests/files/fake_potcars/modified_potcars_header/POT_GGA_PAW_PBE/POTCAR.Fe_pv.gz index effb6556ca5..b6ef272ebac 100644 Binary files a/tests/files/fake_potcars/modified_potcars_header/POT_GGA_PAW_PBE/POTCAR.Fe_pv.gz and b/tests/files/fake_potcars/modified_potcars_header/POT_GGA_PAW_PBE/POTCAR.Fe_pv.gz differ diff --git a/tests/io/vasp/test_inputs.py b/tests/io/vasp/test_inputs.py index f5c4e5a3b28..f385a439404 100644 --- a/tests/io/vasp/test_inputs.py +++ b/tests/io/vasp/test_inputs.py @@ -6,6 +6,7 @@ import pickle import re import unittest +from shutil import copyfile import numpy as np import pytest @@ -417,8 +418,13 @@ def test_write(self): assert_allclose(poscar.structure.lattice.abc, poscar.structure.lattice.abc, 5) def test_selective_dynamics(self): - filepath = f"{TEST_FILES_DIR}/POSCAR.Fe3O4" - poscar = Poscar.from_file(filepath) + # Previously, this test relied on the existence of a file named POTCAR + # that was sorted to the top of a list of POTCARs for the test to work. + # That's far too brittle - isolating requisite files here + copyfile(f"{TEST_FILES_DIR}/POSCAR.Fe3O4", tmp_poscar_path := f"{self.tmp_path}/POSCAR") + copyfile(f"{TEST_FILES_DIR}/fake_potcars/POTCAR.gz", f"{self.tmp_path}/POTCAR.gz") + + poscar = Poscar.from_file(tmp_poscar_path) structure = poscar.structure # Fix bottom half @@ -1014,7 +1020,7 @@ def setUp(self): "RPACOR": 2.08, "RWIGS": 1.323, "STEP": [25.286, 0.183], - "TITEL": "PAW_PBE Mn_pv 07Sep2000 FAKE", + "TITEL": "PAW_PBE Mn_pv 07Sep2000", "VRHFIN": "Mn: 3p4s3d", "ZVAL": 13.0, } @@ -1149,26 +1155,26 @@ def test_multi_potcar_with_and_without_sha256(self): def test_repr(self): assert ( repr(self.psingle_Mn_pv) - == "PotcarSingle(symbol='Mn_pv', functional='PBE', TITEL='PAW_PBE Mn_pv 07Sep2000 FAKE', " + == "PotcarSingle(symbol='Mn_pv', functional='PBE', TITEL='PAW_PBE Mn_pv 07Sep2000', " "VRHFIN='Mn: 3p4s3d', n_valence_elec=13)" ) def test_hash(self): - assert self.psingle_Mn_pv.md5_header_hash == "12ebca66d185118322f2ebbc73d270f9" - assert self.psingle_Fe.md5_header_hash == "ea98d3eb45e34957a2e8cd200a61f7ac" + assert self.psingle_Mn_pv.md5_header_hash == "b45747d8ceeee91c3b27e8484db32f5a" + assert self.psingle_Fe.md5_header_hash == "adcc7d2abffa088eccc74948a68235d6" def test_potcar_file_hash(self): - assert self.psingle_Mn_pv.md5_computed_file_hash == "2111214d926135f3b288d2910b5fce34" - assert self.psingle_Fe.md5_computed_file_hash == "78662b23c58f9920cbdc73cc3b3209ef" + assert self.psingle_Mn_pv.md5_computed_file_hash == "e66e5662ec6e46d6f10ce0bb07b3b742" + assert self.psingle_Fe.md5_computed_file_hash == "ae761615a0734cc5a2a1db0d5919f12d" def test_sha256_file_hash(self): assert ( self.psingle_Mn_pv.sha256_computed_file_hash - == "e6c4708d01062e0a622db6d7da4b6938e6b68c10de797b9840cf9e5d1fd3376c" + == "3890fe92124e18500817b565a6048a317968613e226ab7b7c2a2d4ca62451e3a" ) assert ( self.psingle_Fe.sha256_computed_file_hash - == "5223977ca296a1581d7828a561e5418f32be8ebd1715caf0dc43bbcae2c7c9b4" + == "7bcf5ad80200e5d74ba63b45d87825b31e6cae2bcd03cebda2f1cbec9870c1cf" ) @@ -1274,7 +1280,18 @@ def test_run_vasp(self): assert output.split("\n")[0] == "ALGO = Damped" def test_from_directory(self): - vi = VaspInput.from_directory(TEST_FILES_DIR, optional_files={"CONTCAR.Li2O": Poscar}) + # Previously, this test relied on the existence of a file named POTCAR + # that was sorted to the top of a list of POTCARs for the test to work. + # That's far too brittle - isolating requisite files here + for file in ("INCAR", "KPOINTS", "POSCAR.Li2O"): + copyfile(f"{TEST_FILES_DIR}/{file}", f"{self.tmp_path}/{file.split('.')[0]}") + + Potcar(symbols=["Li_sv", "O"], functional="PBE").write_file(f"{self.tmp_path}/POTCAR") + + copyfile(f"{TEST_FILES_DIR}/CONTCAR.Li2O", f"{self.tmp_path}/CONTCAR.Li2O") + + vi = VaspInput.from_directory(self.tmp_path, optional_files={"CONTCAR.Li2O": Poscar}) + assert vi["INCAR"]["ALGO"] == "Damped" assert "CONTCAR.Li2O" in vi dct = vi.as_dict() diff --git a/tests/io/vasp/test_outputs.py b/tests/io/vasp/test_outputs.py index 8b0353e3e91..3b2be19915a 100644 --- a/tests/io/vasp/test_outputs.py +++ b/tests/io/vasp/test_outputs.py @@ -705,6 +705,25 @@ def test_eigenvalue_band_properties_separate_spins(self): assert props[3][0] assert props[3][1] + def test_parse_potcar_cwd_relative(self): + # Test to ensure that common use cases of vasprun parsing work + # in the current working directory using relative paths, + # either when leading ./ is specified or not for vasprun.xml + # See gh-3586 + copyfile(f"{TEST_FILES_DIR}/vasprun.xml.Al", "vasprun.xml") + + potcar_path = f"{TEST_FILES_DIR}/fake_potcars/POTPAW_PBE_54/POTCAR.Al.gz" + copyfile(potcar_path, "POTCAR.gz") + + potcar = Potcar.from_file(potcar_path) + for leading_path in ("", "./"): + vrun = Vasprun(os.path.join(leading_path, "vasprun.xml"), parse_potcar_file=True) + # Note that the TITEL is not updated in Vasprun.potcar_spec + # Since the fake POTCARs modify the TITEL (to indicate fakeness), can't compare + for ipot in range(len(potcar)): + assert vrun.potcar_spec[ipot]["hash"] == potcar[ipot].md5_header_hash + assert vrun.potcar_spec[ipot]["summary_stats"] == potcar[ipot]._summary_stats + class TestOutcar(PymatgenTest): def test_init(self):