From 0e5985d96fe05f1111ad34300ec322073f93bd8c Mon Sep 17 00:00:00 2001 From: Haoyu Yang Date: Sat, 1 Feb 2025 11:23:15 +0100 Subject: [PATCH 01/18] add types --- src/pymatgen/core/periodic_table.py | 49 +++++++++++++++++++---------- src/pymatgen/io/vasp/inputs.py | 6 ++-- 2 files changed, 35 insertions(+), 20 deletions(-) diff --git a/src/pymatgen/core/periodic_table.py b/src/pymatgen/core/periodic_table.py index 923882ddc94..91efcef377f 100644 --- a/src/pymatgen/core/periodic_table.py +++ b/src/pymatgen/core/periodic_table.py @@ -26,20 +26,20 @@ from pymatgen.util.string import Stringify, formula_double_format if TYPE_CHECKING: - from collections.abc import Callable + from collections.abc import Callable, Sequence from typing import Any, Literal from typing_extensions import Self from pymatgen.util.typing import SpeciesLike -# Load element data from JSON file +# Load element data (periodic table) from JSON file with open(Path(__file__).absolute().parent / "periodic_table.json", encoding="utf-8") as ptable_json: - _pt_data = json.load(ptable_json) + _pt_data: dict = json.load(ptable_json) -_pt_row_sizes = (2, 8, 8, 18, 18, 32, 32) +_pt_row_sizes: tuple[int, ...] = (2, 8, 8, 18, 18, 32, 32) -_madelung = [ +_madelung: list[tuple[int, str]] = [ (1, "s"), (2, "s"), (2, "p"), @@ -144,8 +144,8 @@ def __init__(self, symbol: SpeciesLike) -> None: self._is_named_isotope = data.get("Is named isotope", False) if self._is_named_isotope: - for sym in _pt_data: - if _pt_data[sym]["Atomic no"] == self.Z and not _pt_data[sym].get("Is named isotope", False): + for sym, info in _pt_data.items(): + if info["Atomic no"] == self.Z and not info.get("Is named isotope", False): self.symbol = sym break # For specified/named isotopes, treat the same as named element @@ -452,32 +452,47 @@ def icsd_oxidation_states(self) -> tuple[int, ...]: @property def full_electronic_structure(self) -> list[tuple[int, str, int]]: - """Full electronic structure as list of tuples, in order of increasing + """Full electronic structure in order of increasing energy level (according to the Madelung rule). Therefore, the final element in the list gives the electronic structure of the valence shell. - For example, the electronic structure for Fe is represented as: - [(1, "s", 2), (2, "s", 2), (2, "p", 6), (3, "s", 2), (3, "p", 6), - (4, "s", 2), (3, "d", 6)]. + For example, the full electronic structure for Fe is: + [(1, "s", 2), (2, "s", 2), (2, "p", 6), (3, "s", 2), (3, "p", 6), + (4, "s", 2), (3, "d", 6)]. References: Kramida, A., Ralchenko, Yu., Reader, J., and NIST ASD Team (2023). NIST Atomic Spectra Database (ver. 5.11). https://physics.nist.gov/asd [2024, June 3]. National Institute of Standards and Technology, Gaithersburg, MD. DOI: https://doi.org/10.18434/T4W30F + + Returns: + list[tuple[int, str, int]]: A list of tuples representing each subshell, + where each tuple contains: + - `n` (int): Principal quantum number. + - `orbital_type` (str): Orbital type (e.g., "s", "p", "d", "f"). + - `electron_count` (int): Number of electrons in the subshell. """ - e_str = self.electronic_structure + e_str: str = self.electronic_structure - def parse_orbital(orb_str): + def parse_orbital(orb_str: str) -> str | tuple[int, str, int]: + """Parse orbital information from split electron configuration string.""" + # Parse valence subshell notation (e.g., "3d6" -> (3, "d", 6)) if match := re.match(r"(\d+)([spdfg]+)(\d+)", orb_str): return int(match[1]), match[2], int(match[3]) + + # Return core-electron configuration as-is (e.g. "[Ar]") return orb_str - data = [parse_orbital(s) for s in e_str.split(".")] - if data[0][0] == "[": - sym = data[0].replace("[", "").replace("]", "") + # Split e_str (e.g. for Fe "[Ar].3d6.4s2" into ["[Ar]", "3d6", "4s2"]) + data: Sequence[str | tuple[int, str, int]] = [parse_orbital(s) for s in e_str.split(".")] + + # Fully expand core-electron configuration (replace noble gas notation string) + if isinstance(data[0], str): + sym: str = data[0].replace("[", "").replace("]", "") data = list(Element(sym).full_electronic_structure) + data[1:] - # sort the final electronic structure by increasing energy level + + # Sort the final electronic structure by increasing energy level return sorted(data, key=lambda x: _madelung.index((x[0], x[1]))) @property diff --git a/src/pymatgen/io/vasp/inputs.py b/src/pymatgen/io/vasp/inputs.py index 11167289055..d31b6f1e70c 100644 --- a/src/pymatgen/io/vasp/inputs.py +++ b/src/pymatgen/io/vasp/inputs.py @@ -2136,9 +2136,9 @@ def electron_configuration(self) -> list[tuple[int, str, int]] | None: ) return None - el = Element.from_Z(self.atomic_no) - full_config = el.full_electronic_structure - nelect = self.nelectrons + el: Element = Element.from_Z(self.atomic_no) + full_config: list[tuple[int, str, int]] = el.full_electronic_structure + nelect: float = self.nelectrons config = [] while nelect > 0: e = full_config.pop(-1) From 050d0af8fcf90b904b0f76e132fa486366e7e59c Mon Sep 17 00:00:00 2001 From: Haoyu Yang Date: Sat, 1 Feb 2025 11:47:31 +0100 Subject: [PATCH 02/18] make module level private variables all cap --- src/pymatgen/core/periodic_table.py | 25 +++++++++++++------------ 1 file changed, 13 insertions(+), 12 deletions(-) diff --git a/src/pymatgen/core/periodic_table.py b/src/pymatgen/core/periodic_table.py index 91efcef377f..ed18baf80ea 100644 --- a/src/pymatgen/core/periodic_table.py +++ b/src/pymatgen/core/periodic_table.py @@ -35,11 +35,12 @@ # Load element data (periodic table) from JSON file with open(Path(__file__).absolute().parent / "periodic_table.json", encoding="utf-8") as ptable_json: - _pt_data: dict = json.load(ptable_json) + _PT_DATA: dict = json.load(ptable_json) -_pt_row_sizes: tuple[int, ...] = (2, 8, 8, 18, 18, 32, 32) +_PT_ROW_SIZES: tuple[int, ...] = (2, 8, 8, 18, 18, 32, 32) -_madelung: list[tuple[int, str]] = [ +# Madelung energy ordering rule (lower to higher energy) +_MADELUNG: list[tuple[int, str]] = [ (1, "s"), (2, "s"), (2, "p"), @@ -137,21 +138,21 @@ def __init__(self, symbol: SpeciesLike) -> None: Solid State Communications, 1984. """ self.symbol = str(symbol) - data = _pt_data[symbol] + data = _PT_DATA[symbol] # Store key variables for quick access self.Z = data["Atomic no"] self._is_named_isotope = data.get("Is named isotope", False) if self._is_named_isotope: - for sym, info in _pt_data.items(): + for sym, info in _PT_DATA.items(): if info["Atomic no"] == self.Z and not info.get("Is named isotope", False): self.symbol = sym break # For specified/named isotopes, treat the same as named element # (the most common isotope). Then we pad the data block with the # entries for the named element. - data = {**_pt_data[self.symbol], **data} + data = {**_PT_DATA[self.symbol], **data} at_r = data.get("Atomic radius", "no data") if str(at_r).startswith("no data"): @@ -493,7 +494,7 @@ def parse_orbital(orb_str: str) -> str | tuple[int, str, int]: data = list(Element(sym).full_electronic_structure) + data[1:] # Sort the final electronic structure by increasing energy level - return sorted(data, key=lambda x: _madelung.index((x[0], x[1]))) + return sorted(data, key=lambda x: _MADELUNG.index((x[0], x[1]))) @property def n_electrons(self) -> int: @@ -610,7 +611,7 @@ def from_Z(Z: int, A: int | None = None) -> Element: Returns: Element with atomic number Z. """ - for sym, data in _pt_data.items(): + for sym, data in _PT_DATA.items(): atomic_mass_num = data.get("Atomic mass no") if A else None if data["Atomic no"] == Z and atomic_mass_num == A: return Element(sym) @@ -631,7 +632,7 @@ def from_name(name: str) -> Element: uk_to_us = {"aluminium": "aluminum", "caesium": "cesium"} name = uk_to_us.get(name.lower(), name) - for sym, data in _pt_data.items(): + for sym, data in _PT_DATA.items(): if data["Name"] == name.capitalize(): return Element(sym) @@ -658,7 +659,7 @@ def from_row_and_group(row: int, group: int) -> Element: Note: The 18 group number system is used, i.e. noble gases are group 18. """ - for sym in _pt_data: + for sym in _PT_DATA: el = Element(sym) if 57 <= el.Z <= 71: el_pseudo_row = 8 @@ -698,7 +699,7 @@ def row(self) -> int: return 6 if 89 <= z <= 103: return 7 - for idx, size in enumerate(_pt_row_sizes, start=1): + for idx, size in enumerate(_PT_ROW_SIZES, start=1): total += size if total >= z: return idx @@ -1202,7 +1203,7 @@ def parse_orbital(orb_str): sym = data[0].replace("[", "").replace("]", "") data = list(Element(sym).full_electronic_structure) + data[1:] # sort the final electronic structure by increasing energy level - return sorted(data, key=lambda x: _madelung.index((x[0], x[1]))) + return sorted(data, key=lambda x: _MADELUNG.index((x[0], x[1]))) # NOTE - copied exactly from Element. Refactoring / inheritance may improve # robustness From c735ccadb711c1d847c610ee8a1471bf45d6bd40 Mon Sep 17 00:00:00 2001 From: Haoyu Yang Date: Sat, 1 Feb 2025 13:04:38 +0100 Subject: [PATCH 03/18] clarify valence elec config --- src/pymatgen/io/vasp/inputs.py | 14 +++++++++----- 1 file changed, 9 insertions(+), 5 deletions(-) diff --git a/src/pymatgen/io/vasp/inputs.py b/src/pymatgen/io/vasp/inputs.py index d31b6f1e70c..afcd84e689d 100644 --- a/src/pymatgen/io/vasp/inputs.py +++ b/src/pymatgen/io/vasp/inputs.py @@ -2128,7 +2128,11 @@ def __repr__(self) -> str: @property def electron_configuration(self) -> list[tuple[int, str, int]] | None: - """Electronic configuration of the PotcarSingle.""" + """Valence electronic configuration corresponding to the ZVAL. + + If the POTCAR defines a non-integer number of electrons, + the configuration is not well-defined, and None is returned. + """ if not self.nelectrons.is_integer(): warnings.warn( "POTCAR has non-integer charge, electron configuration not well-defined.", @@ -2139,11 +2143,11 @@ def electron_configuration(self) -> list[tuple[int, str, int]] | None: el: Element = Element.from_Z(self.atomic_no) full_config: list[tuple[int, str, int]] = el.full_electronic_structure nelect: float = self.nelectrons - config = [] + config: list[tuple[int, str, int]] = [] while nelect > 0: - e = full_config.pop(-1) - config.append(e) - nelect -= e[-1] + e_config: tuple[int, str, int] = full_config.pop(-1) + config.append(e_config) + nelect -= e_config[-1] return config @property From 66da01cb2da153d39f9341d433702bf884680b6e Mon Sep 17 00:00:00 2001 From: Haoyu Yang Date: Sat, 1 Feb 2025 13:11:19 +0100 Subject: [PATCH 04/18] use symbol over sym as sym could be mistaken for symmetry? --- src/pymatgen/core/periodic_table.py | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/src/pymatgen/core/periodic_table.py b/src/pymatgen/core/periodic_table.py index ed18baf80ea..7250905015d 100644 --- a/src/pymatgen/core/periodic_table.py +++ b/src/pymatgen/core/periodic_table.py @@ -145,9 +145,9 @@ def __init__(self, symbol: SpeciesLike) -> None: self._is_named_isotope = data.get("Is named isotope", False) if self._is_named_isotope: - for sym, info in _PT_DATA.items(): + for symbol, info in _PT_DATA.items(): if info["Atomic no"] == self.Z and not info.get("Is named isotope", False): - self.symbol = sym + self.symbol = symbol break # For specified/named isotopes, treat the same as named element # (the most common isotope). Then we pad the data block with the @@ -611,10 +611,10 @@ def from_Z(Z: int, A: int | None = None) -> Element: Returns: Element with atomic number Z. """ - for sym, data in _PT_DATA.items(): + for symbol, data in _PT_DATA.items(): atomic_mass_num = data.get("Atomic mass no") if A else None if data["Atomic no"] == Z and atomic_mass_num == A: - return Element(sym) + return Element(symbol) raise ValueError(f"Unexpected atomic number {Z=}") @@ -659,8 +659,8 @@ def from_row_and_group(row: int, group: int) -> Element: Note: The 18 group number system is used, i.e. noble gases are group 18. """ - for sym in _PT_DATA: - el = Element(sym) + for symbol in _PT_DATA: + el = Element(symbol) if 57 <= el.Z <= 71: el_pseudo_row = 8 el_pseudo_group = (el.Z - 54) % 32 From e4d7b3a7d81a41c00c8b23b230b6fffbc98a7d2d Mon Sep 17 00:00:00 2001 From: Haoyu Yang Date: Sat, 1 Feb 2025 13:22:02 +0100 Subject: [PATCH 05/18] Revert "use symbol over sym as sym could be mistaken for symmetry?" This reverts commit 66da01cb2da153d39f9341d433702bf884680b6e. --- src/pymatgen/core/periodic_table.py | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/src/pymatgen/core/periodic_table.py b/src/pymatgen/core/periodic_table.py index 7250905015d..ed18baf80ea 100644 --- a/src/pymatgen/core/periodic_table.py +++ b/src/pymatgen/core/periodic_table.py @@ -145,9 +145,9 @@ def __init__(self, symbol: SpeciesLike) -> None: self._is_named_isotope = data.get("Is named isotope", False) if self._is_named_isotope: - for symbol, info in _PT_DATA.items(): + for sym, info in _PT_DATA.items(): if info["Atomic no"] == self.Z and not info.get("Is named isotope", False): - self.symbol = symbol + self.symbol = sym break # For specified/named isotopes, treat the same as named element # (the most common isotope). Then we pad the data block with the @@ -611,10 +611,10 @@ def from_Z(Z: int, A: int | None = None) -> Element: Returns: Element with atomic number Z. """ - for symbol, data in _PT_DATA.items(): + for sym, data in _PT_DATA.items(): atomic_mass_num = data.get("Atomic mass no") if A else None if data["Atomic no"] == Z and atomic_mass_num == A: - return Element(symbol) + return Element(sym) raise ValueError(f"Unexpected atomic number {Z=}") @@ -659,8 +659,8 @@ def from_row_and_group(row: int, group: int) -> Element: Note: The 18 group number system is used, i.e. noble gases are group 18. """ - for symbol in _PT_DATA: - el = Element(symbol) + for sym in _PT_DATA: + el = Element(sym) if 57 <= el.Z <= 71: el_pseudo_row = 8 el_pseudo_group = (el.Z - 54) % 32 From cd928721d085ab9188ceba5b4d2a8d6e6033d169 Mon Sep 17 00:00:00 2001 From: Haoyu Yang Date: Sat, 1 Feb 2025 13:23:46 +0100 Subject: [PATCH 06/18] remove unnecessary type ignore --- src/pymatgen/core/periodic_table.py | 2 +- src/pymatgen/io/vasp/sets.py | 3 ++- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/src/pymatgen/core/periodic_table.py b/src/pymatgen/core/periodic_table.py index ed18baf80ea..03871c3ef1b 100644 --- a/src/pymatgen/core/periodic_table.py +++ b/src/pymatgen/core/periodic_table.py @@ -579,7 +579,7 @@ def ground_state_term_symbol(self) -> str: L_symbols = "SPDFGHIKLMNOQRTUVWXYZ" term_symbols = self.term_symbols - term_symbol_flat = { # type: ignore[var-annotated] + term_symbol_flat: dict = { term: { "multiplicity": int(term[0]), "L": L_symbols.index(term[1]), diff --git a/src/pymatgen/io/vasp/sets.py b/src/pymatgen/io/vasp/sets.py index d23a861ca38..2f44177357e 100644 --- a/src/pymatgen/io/vasp/sets.py +++ b/src/pymatgen/io/vasp/sets.py @@ -3460,7 +3460,8 @@ def _combine_kpoints(*kpoints_objects: Kpoints | None) -> Kpoints: _kpoints: list[Sequence[Kpoint]] = [] _weights = [] - for kpoints_object in filter(None, kpoints_objects): # type: ignore[var-annotated] + kpoints_object: Kpoints + for kpoints_object in filter(None, kpoints_objects): if kpoints_object.style != Kpoints.supported_modes.Reciprocal: raise ValueError("Can only combine kpoints with style=Kpoints.supported_modes.Reciprocal") if kpoints_object.labels is None: From a13b2b64b6b16d1743146612c66e5664e90545cf Mon Sep 17 00:00:00 2001 From: Haoyu Yang Date: Sat, 1 Feb 2025 20:10:37 +0100 Subject: [PATCH 07/18] enhance unit test and add scrambled POTCARs --- dev_scripts/potcar_scrambler.py | 13 +++-- src/pymatgen/io/vasp/inputs.py | 15 ++++-- .../io/vasp/inputs/fake_potcars/POTCAR.Be.gz | Bin 0 -> 88547 bytes .../io/vasp/inputs/fake_potcars/POTCAR.Ce.gz | Bin 0 -> 121443 bytes .../vasp/inputs/fake_potcars/POTCAR.H.25.gz | Bin 0 -> 70822 bytes .../vasp/inputs/fake_potcars/POTCAR.K_sv.gz | Bin 0 -> 99303 bytes .../io/vasp/inputs/fake_potcars/POTCAR.Li.gz | Bin 0 -> 82110 bytes tests/io/vasp/test_inputs.py | 51 +++++++++++++++++- 8 files changed, 68 insertions(+), 11 deletions(-) create mode 100644 tests/files/io/vasp/inputs/fake_potcars/POTCAR.Be.gz create mode 100644 tests/files/io/vasp/inputs/fake_potcars/POTCAR.Ce.gz create mode 100644 tests/files/io/vasp/inputs/fake_potcars/POTCAR.H.25.gz create mode 100644 tests/files/io/vasp/inputs/fake_potcars/POTCAR.K_sv.gz create mode 100644 tests/files/io/vasp/inputs/fake_potcars/POTCAR.Li.gz diff --git a/dev_scripts/potcar_scrambler.py b/dev_scripts/potcar_scrambler.py index 4a5bb292a82..f32e866e572 100644 --- a/dev_scripts/potcar_scrambler.py +++ b/dev_scripts/potcar_scrambler.py @@ -21,7 +21,7 @@ class PotcarScrambler: """ - Takes a POTCAR and replaces its values with completely random values + Takes a POTCAR and replaces its values with completely random values. Does type matching and attempts precision matching on floats to ensure file is read correctly by Potcar and PotcarSingle classes. @@ -40,14 +40,15 @@ class PotcarScrambler: def __init__(self, potcars: Potcar | PotcarSingle) -> None: self.PSP_list = [potcars] if isinstance(potcars, PotcarSingle) else potcars - self.scrambled_potcars_str = "" + self.scrambled_potcars_str: str = "" for psp in self.PSP_list: scrambled_potcar_str = self.scramble_single_potcar(psp) self.scrambled_potcars_str += scrambled_potcar_str def _rand_float_from_str_with_prec(self, input_str: str, bloat: float = 1.5) -> float: - n_prec = len(input_str.split(".")[1]) - bd = max(1, bloat * abs(float(input_str))) # ensure we don't get 0 + """Generate a random float from str to replace true values.""" + n_prec: int = len(input_str.split(".")[1]) + bd: float = max(1.0, bloat * abs(float(input_str))) # ensure we don't get 0 return round(bd * np.random.default_rng().random(), n_prec) def _read_fortran_str_and_scramble(self, input_str: str, bloat: float = 1.5): @@ -124,14 +125,16 @@ def scramble_single_potcar(self, potcar: PotcarSingle) -> str: return scrambled_potcar_str def to_file(self, filename: str) -> None: + """Write scrambled POTCAR to file.""" with zopen(filename, mode="wt", encoding="utf-8") as file: file.write(self.scrambled_potcars_str) @classmethod def from_file(cls, input_filename: str, output_filename: str | None = None) -> Self: + """Read a POTCAR from file and generate a scrambled version.""" psp = Potcar.from_file(input_filename) psp_scrambled = cls(psp) - if output_filename: + if output_filename is not None: psp_scrambled.to_file(output_filename) return psp_scrambled diff --git a/src/pymatgen/io/vasp/inputs.py b/src/pymatgen/io/vasp/inputs.py index afcd84e689d..ebfa0d16f43 100644 --- a/src/pymatgen/io/vasp/inputs.py +++ b/src/pymatgen/io/vasp/inputs.py @@ -2128,11 +2128,13 @@ def __repr__(self) -> str: @property def electron_configuration(self) -> list[tuple[int, str, int]] | None: - """Valence electronic configuration corresponding to the ZVAL. + """Valence electronic configuration corresponding to the ZVAL, + read from the "Atomic configuration" section of POTCAR. If the POTCAR defines a non-integer number of electrons, the configuration is not well-defined, and None is returned. """ + # TODO: test non integer cases if not self.nelectrons.is_integer(): warnings.warn( "POTCAR has non-integer charge, electron configuration not well-defined.", @@ -2144,10 +2146,15 @@ def electron_configuration(self) -> list[tuple[int, str, int]] | None: full_config: list[tuple[int, str, int]] = el.full_electronic_structure nelect: float = self.nelectrons config: list[tuple[int, str, int]] = [] + while nelect > 0: - e_config: tuple[int, str, int] = full_config.pop(-1) - config.append(e_config) - nelect -= e_config[-1] + n, l, num_e = full_config.pop(-1) + # Skip fully filled d/f orbitals if there are higher n orbitals + if l in {"d", "f"} and num_e in {10, 14} and any(n_ > n for n_, _, _ in full_config): + continue + config.append((n, l, num_e)) + nelect -= num_e + return config @property diff --git a/tests/files/io/vasp/inputs/fake_potcars/POTCAR.Be.gz b/tests/files/io/vasp/inputs/fake_potcars/POTCAR.Be.gz new file mode 100644 index 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gfBF5d|K<08`qzK_>;L?>|M>ZT06z{$4Jn!e0J6b)(EtDd literal 0 HcmV?d00001 diff --git a/tests/io/vasp/test_inputs.py b/tests/io/vasp/test_inputs.py index c97a21bab55..157b24382da 100644 --- a/tests/io/vasp/test_inputs.py +++ b/tests/io/vasp/test_inputs.py @@ -1377,13 +1377,60 @@ def test_nelectrons(self): assert self.psingle_Mn_pv.nelectrons == 13 assert self.psingle_Fe.nelectrons == 8 - def test_electron_config(self): + def test_electron_configuration(self): + # TODO: use `approx` to compare floats + + # Test s-block (Li: 2s1) + assert PotcarSingle.from_file(f"{FAKE_POTCAR_DIR}/POT_GGA_PAW_PBE_54/POTCAR.Li.gz").electron_configuration == [ + (2, "s", 1), + ] + + # Test p-block (O: 2s2 sp4) + assert PotcarSingle.from_file(f"{FAKE_POTCAR_DIR}/POT_GGA_PAW_PBE_54/POTCAR.O.gz").electron_configuration == [ + (2, "s", 2), + (2, "p", 4), + ] + + # Test d-block (Fe: 4s1 3d7) + assert self.psingle_Fe.electron_configuration == [(3, "d", 7), (4, "s", 1)] + + # Test f-block (Ce: 5s2 6s2 5p6 5d1 4f1) + assert PotcarSingle.from_file(f"{FAKE_POTCAR_DIR}/POT_GGA_PAW_PBE_54/POTCAR.Ce.gz").electron_configuration == [ + (5, "s", 2), + (6, "s", 2), + (5, "p", 6), + (5, "d", 1), + (4, "f", 1), + ] + + # Test "sv" POTCARs (K_sv: 3s2 4s1 3p6) + assert PotcarSingle.from_file( + f"{FAKE_POTCAR_DIR}/POT_GGA_PAW_PBE_54/POTCAR.K_sv.gz" + ).electron_configuration == [ + (3, "s", 2), + (4, "s", 1), + (3, "p", 6), + ] + + # Test "pv" POTCARs assert self.psingle_Mn_pv.electron_configuration == [ (3, "d", 5), (4, "s", 2), (3, "p", 6), ] - assert self.psingle_Fe.electron_configuration == [(3, "d", 6), (4, "s", 2)] + + # Test non-integer occupancy (Be: 2s1.99 2p0.01) + assert PotcarSingle.from_file(f"{FAKE_POTCAR_DIR}/POT_GGA_PAW_PBE_54/POTCAR.Be.gz").electron_configuration == [ + (2, "s", 1.99), + (2, "p", 0.01), + ] + + # Test another non-integer occupancy (H.25: 1s0.25) + assert PotcarSingle.from_file( + f"{FAKE_POTCAR_DIR}/POT_GGA_PAW_PBE_54/POTCAR.H.25.gz" + ).electron_configuration == [ + (1, "s", 0.25), + ] def test_attributes(self): for key, val in self.Mn_pv_attrs.items(): From e27224997b3dcd648650d694a2c9486c63da9d6f Mon Sep 17 00:00:00 2001 From: Haoyu Yang Date: Sat, 1 Feb 2025 20:17:18 +0100 Subject: [PATCH 08/18] use explicit None check instead of truthy --- src/pymatgen/io/vasp/inputs.py | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/src/pymatgen/io/vasp/inputs.py b/src/pymatgen/io/vasp/inputs.py index ebfa0d16f43..d70c0ae0b5e 100644 --- a/src/pymatgen/io/vasp/inputs.py +++ b/src/pymatgen/io/vasp/inputs.py @@ -2774,7 +2774,7 @@ def _gen_potcar_summary_stats( } ) - if summary_stats_filename: + if summary_stats_filename is not None: dumpfn(new_summary_stats, summary_stats_filename) return new_summary_stats @@ -2903,16 +2903,16 @@ def set_symbols( functional (str): The functional to use. If None, the setting PMG_DEFAULT_FUNCTIONAL in .pmgrc.yaml is used, or if this is not set, it will default to PBE. - sym_potcar_map (dict): A map of symbol:raw POTCAR string. If + sym_potcar_map (dict): A map of symbol to raw POTCAR string. If sym_potcar_map is specified, POTCARs will be generated from the given map data rather than the config file location. """ del self[:] - if sym_potcar_map: - self.extend(PotcarSingle(sym_potcar_map[el]) for el in symbols) - else: + if sym_potcar_map is None: self.extend(PotcarSingle.from_symbol_and_functional(el, functional) for el in symbols) + else: + self.extend(PotcarSingle(sym_potcar_map[el]) for el in symbols) class UnknownPotcarWarning(UserWarning): From 0d13e37e96cb7a46eba134136940c9f536cff2ae Mon Sep 17 00:00:00 2001 From: Haoyu Yang Date: Sat, 1 Feb 2025 20:51:28 +0100 Subject: [PATCH 09/18] fix fake POTCAR position --- .../{ => POT_GGA_PAW_PBE_54}/POTCAR.Be.gz | Bin .../{ => POT_GGA_PAW_PBE_54}/POTCAR.Ce.gz | Bin .../{ => POT_GGA_PAW_PBE_54}/POTCAR.H.25.gz | Bin .../{ => POT_GGA_PAW_PBE_54}/POTCAR.K_sv.gz | Bin .../{ => POT_GGA_PAW_PBE_54}/POTCAR.Li.gz | Bin 5 files changed, 0 insertions(+), 0 deletions(-) rename tests/files/io/vasp/inputs/fake_potcars/{ => POT_GGA_PAW_PBE_54}/POTCAR.Be.gz (100%) rename tests/files/io/vasp/inputs/fake_potcars/{ => POT_GGA_PAW_PBE_54}/POTCAR.Ce.gz (100%) rename tests/files/io/vasp/inputs/fake_potcars/{ => POT_GGA_PAW_PBE_54}/POTCAR.H.25.gz (100%) rename tests/files/io/vasp/inputs/fake_potcars/{ => POT_GGA_PAW_PBE_54}/POTCAR.K_sv.gz (100%) rename tests/files/io/vasp/inputs/fake_potcars/{ => POT_GGA_PAW_PBE_54}/POTCAR.Li.gz (100%) diff --git a/tests/files/io/vasp/inputs/fake_potcars/POTCAR.Be.gz b/tests/files/io/vasp/inputs/fake_potcars/POT_GGA_PAW_PBE_54/POTCAR.Be.gz similarity index 100% rename from tests/files/io/vasp/inputs/fake_potcars/POTCAR.Be.gz rename to tests/files/io/vasp/inputs/fake_potcars/POT_GGA_PAW_PBE_54/POTCAR.Be.gz diff --git a/tests/files/io/vasp/inputs/fake_potcars/POTCAR.Ce.gz b/tests/files/io/vasp/inputs/fake_potcars/POT_GGA_PAW_PBE_54/POTCAR.Ce.gz similarity index 100% rename from tests/files/io/vasp/inputs/fake_potcars/POTCAR.Ce.gz rename to tests/files/io/vasp/inputs/fake_potcars/POT_GGA_PAW_PBE_54/POTCAR.Ce.gz diff --git a/tests/files/io/vasp/inputs/fake_potcars/POTCAR.H.25.gz b/tests/files/io/vasp/inputs/fake_potcars/POT_GGA_PAW_PBE_54/POTCAR.H.25.gz similarity index 100% rename from tests/files/io/vasp/inputs/fake_potcars/POTCAR.H.25.gz rename to tests/files/io/vasp/inputs/fake_potcars/POT_GGA_PAW_PBE_54/POTCAR.H.25.gz diff --git a/tests/files/io/vasp/inputs/fake_potcars/POTCAR.K_sv.gz b/tests/files/io/vasp/inputs/fake_potcars/POT_GGA_PAW_PBE_54/POTCAR.K_sv.gz similarity index 100% rename from tests/files/io/vasp/inputs/fake_potcars/POTCAR.K_sv.gz rename to tests/files/io/vasp/inputs/fake_potcars/POT_GGA_PAW_PBE_54/POTCAR.K_sv.gz diff --git a/tests/files/io/vasp/inputs/fake_potcars/POTCAR.Li.gz b/tests/files/io/vasp/inputs/fake_potcars/POT_GGA_PAW_PBE_54/POTCAR.Li.gz similarity index 100% rename from tests/files/io/vasp/inputs/fake_potcars/POTCAR.Li.gz rename to tests/files/io/vasp/inputs/fake_potcars/POT_GGA_PAW_PBE_54/POTCAR.Li.gz From e914d3fbdfcf986eb586e5a3398ff7dd4aab7ea5 Mon Sep 17 00:00:00 2001 From: Haoyu Yang Date: Sat, 1 Feb 2025 21:15:20 +0100 Subject: [PATCH 10/18] rewrite electron config parser --- src/pymatgen/io/vasp/inputs.py | 61 +++++++++++++------- tests/io/vasp/test_inputs.py | 102 +++++++++++++++++++++------------ 2 files changed, 105 insertions(+), 58 deletions(-) diff --git a/src/pymatgen/io/vasp/inputs.py b/src/pymatgen/io/vasp/inputs.py index d70c0ae0b5e..50f5d9b95cd 100644 --- a/src/pymatgen/io/vasp/inputs.py +++ b/src/pymatgen/io/vasp/inputs.py @@ -2127,35 +2127,52 @@ def __repr__(self) -> str: return f"{cls_name}({symbol=}, {functional=}, {TITEL=}, {VRHFIN=}, {n_valence_elec=:.0f})" @property - def electron_configuration(self) -> list[tuple[int, str, int]] | None: + def electron_configuration(self) -> list[tuple[int, str, float]]: """Valence electronic configuration corresponding to the ZVAL, read from the "Atomic configuration" section of POTCAR. - If the POTCAR defines a non-integer number of electrons, - the configuration is not well-defined, and None is returned. + Returns: + list[tuple[int, str, float]]: A list of tuples containing: + - n (int): Principal quantum number. + - subshell (str): Subshell notation (s, p, d, f). + - occ (float): Occupation number, limited to ZVAL. """ - # TODO: test non integer cases - if not self.nelectrons.is_integer(): - warnings.warn( - "POTCAR has non-integer charge, electron configuration not well-defined.", - stacklevel=2, - ) - return None + # Find "Atomic configuration" section + match = re.search(r"Atomic configuration", self.data) + if match is None: + raise RuntimeError("Cannot find atomic configuration section in POTCAR.") - el: Element = Element.from_Z(self.atomic_no) - full_config: list[tuple[int, str, int]] = el.full_electronic_structure - nelect: float = self.nelectrons - config: list[tuple[int, str, int]] = [] + start_idx: int = self.data[: match.start()].count("\n") - while nelect > 0: - n, l, num_e = full_config.pop(-1) - # Skip fully filled d/f orbitals if there are higher n orbitals - if l in {"d", "f"} and num_e in {10, 14} and any(n_ > n for n_, _, _ in full_config): - continue - config.append((n, l, num_e)) - nelect -= num_e + lines = self.data.splitlines() + + # Extract all subshells + match_entries = re.search(r"(\d+)\s+entries", lines[start_idx + 1]) + if match_entries is None: + raise RuntimeError("Cannot find entries in POTCAR.") + num_entries: int = int(match_entries.group(1)) + + l_map: dict[int, str] = {0: "s", 1: "p", 2: "d", 3: "f", 4: "g", 5: "h"} + all_config: list[tuple[int, str, float]] = [] + for line in lines[start_idx + 3 : start_idx + 3 + num_entries]: + parts = line.split() + n, l, _j, _E, occ = int(parts[0]), int(parts[1]), float(parts[2]), float(parts[3]), float(parts[4]) + + all_config.append((n, l_map[l], occ)) + + # Get valence electron configuration (defined by ZVAL) + valence_config: list[tuple[int, str, float]] = [] + total_electrons = 0.0 + + for n, subshell, occ in reversed(all_config): + if occ >= 0.01: # TODO: hard-coded occupancy cutoff + valence_config.append((n, subshell, occ)) + total_electrons += occ + + if total_electrons >= self.zval: + break - return config + return list(reversed(valence_config)) @property def element(self) -> str: diff --git a/tests/io/vasp/test_inputs.py b/tests/io/vasp/test_inputs.py index 157b24382da..bda7fa14be1 100644 --- a/tests/io/vasp/test_inputs.py +++ b/tests/io/vasp/test_inputs.py @@ -1378,59 +1378,89 @@ def test_nelectrons(self): assert self.psingle_Fe.nelectrons == 8 def test_electron_configuration(self): - # TODO: use `approx` to compare floats + def assert_config_equal(actual_config, expected_config) -> None: + """ + Helper function to assert that the electron configuration is equal. + Each configuration contains: (n: int, l: str, occ: float). + """ + assert len(actual_config) == len(expected_config), "Configurations have different lengths" + + for expected, actual in zip(expected_config, actual_config, strict=False): + assert expected[0] == actual[0], f"Principal quantum number mismatch: {expected[0]} != {actual[0]}" + assert expected[1] == actual[1], f"Subshell mismatch: {expected[1]} != {actual[1]}" + + assert expected[2] == approx(actual[2]), f"Occupation number mismatch: {expected[2]} != {actual[2]}" # Test s-block (Li: 2s1) - assert PotcarSingle.from_file(f"{FAKE_POTCAR_DIR}/POT_GGA_PAW_PBE_54/POTCAR.Li.gz").electron_configuration == [ - (2, "s", 1), - ] + assert_config_equal( + PotcarSingle.from_file(f"{FAKE_POTCAR_DIR}/POT_GGA_PAW_PBE_54/POTCAR.Li.gz").electron_configuration, + [ + (2.0, "s", 1.0), + ], + ) # Test p-block (O: 2s2 sp4) - assert PotcarSingle.from_file(f"{FAKE_POTCAR_DIR}/POT_GGA_PAW_PBE_54/POTCAR.O.gz").electron_configuration == [ - (2, "s", 2), - (2, "p", 4), - ] + assert_config_equal( + PotcarSingle.from_file(f"{FAKE_POTCAR_DIR}/POT_GGA_PAW_PBE_54/POTCAR.O.gz").electron_configuration, + [ + (2, "s", 2.0), + (2, "p", 4.0), + ], + ) - # Test d-block (Fe: 4s1 3d7) - assert self.psingle_Fe.electron_configuration == [(3, "d", 7), (4, "s", 1)] + # Test d-block (Fe: 3d7 4s1) + assert_config_equal( + PotcarSingle.from_file(f"{FAKE_POTCAR_DIR}/POT_GGA_PAW_PBE_54/POTCAR.Fe.gz").electron_configuration, + [(3, "d", 7.0), (4, "s", 1.0)], + ) # Test f-block (Ce: 5s2 6s2 5p6 5d1 4f1) - assert PotcarSingle.from_file(f"{FAKE_POTCAR_DIR}/POT_GGA_PAW_PBE_54/POTCAR.Ce.gz").electron_configuration == [ - (5, "s", 2), - (6, "s", 2), - (5, "p", 6), - (5, "d", 1), - (4, "f", 1), - ] + assert_config_equal( + PotcarSingle.from_file(f"{FAKE_POTCAR_DIR}/POT_GGA_PAW_PBE_54/POTCAR.Ce.gz").electron_configuration, + [ + (5, "s", 2), + (6, "s", 2), + (5, "p", 6), + (5, "d", 1), + (4, "f", 1), + ], + ) # Test "sv" POTCARs (K_sv: 3s2 4s1 3p6) + assert_config_equal( + PotcarSingle.from_file(f"{FAKE_POTCAR_DIR}/POT_GGA_PAW_PBE_54/POTCAR.K_sv.gz").electron_configuration, + [ + (3, "s", 2), + (4, "s", 1), + (3, "p", 6), + ], + ) + + # Test "pv" POTCARs (Fe_pv: 3p6 3d7 4s1) assert PotcarSingle.from_file( - f"{FAKE_POTCAR_DIR}/POT_GGA_PAW_PBE_54/POTCAR.K_sv.gz" + f"{FAKE_POTCAR_DIR}/POT_GGA_PAW_PBE_54/POTCAR.Fe_pv.gz" ).electron_configuration == [ - (3, "s", 2), - (4, "s", 1), - (3, "p", 6), - ] - - # Test "pv" POTCARs - assert self.psingle_Mn_pv.electron_configuration == [ - (3, "d", 5), - (4, "s", 2), (3, "p", 6), + (3, "d", 7), + (4, "s", 1), ] # Test non-integer occupancy (Be: 2s1.99 2p0.01) - assert PotcarSingle.from_file(f"{FAKE_POTCAR_DIR}/POT_GGA_PAW_PBE_54/POTCAR.Be.gz").electron_configuration == [ - (2, "s", 1.99), - (2, "p", 0.01), - ] + assert_config_equal( + PotcarSingle.from_file(f"{FAKE_POTCAR_DIR}/POT_GGA_PAW_PBE_54/POTCAR.Be.gz").electron_configuration, + [ + (2, "s", 1.99), + (2, "p", 0.01), + ], + ) # Test another non-integer occupancy (H.25: 1s0.25) - assert PotcarSingle.from_file( - f"{FAKE_POTCAR_DIR}/POT_GGA_PAW_PBE_54/POTCAR.H.25.gz" - ).electron_configuration == [ - (1, "s", 0.25), - ] + assert_config_equal( + PotcarSingle.from_file(f"{FAKE_POTCAR_DIR}/POT_GGA_PAW_PBE_54/POTCAR.H.25.gz").electron_configuration, + [ + (1, "s", 0.25), + ], + ) def test_attributes(self): for key, val in self.Mn_pv_attrs.items(): From 173fc69442744a0d456facd2b4c4780ec23193f8 Mon Sep 17 00:00:00 2001 From: Haoyu Yang Date: Sat, 1 Feb 2025 21:19:13 +0100 Subject: [PATCH 11/18] avoid Ambiguous variable name l --- src/pymatgen/io/vasp/inputs.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/pymatgen/io/vasp/inputs.py b/src/pymatgen/io/vasp/inputs.py index 50f5d9b95cd..65175516a8b 100644 --- a/src/pymatgen/io/vasp/inputs.py +++ b/src/pymatgen/io/vasp/inputs.py @@ -2156,9 +2156,9 @@ def electron_configuration(self) -> list[tuple[int, str, float]]: all_config: list[tuple[int, str, float]] = [] for line in lines[start_idx + 3 : start_idx + 3 + num_entries]: parts = line.split() - n, l, _j, _E, occ = int(parts[0]), int(parts[1]), float(parts[2]), float(parts[3]), float(parts[4]) + n, ang_moment, _j, _E, occ = int(parts[0]), int(parts[1]), float(parts[2]), float(parts[3]), float(parts[4]) - all_config.append((n, l_map[l], occ)) + all_config.append((n, l_map[ang_moment], occ)) # Get valence electron configuration (defined by ZVAL) valence_config: list[tuple[int, str, float]] = [] From 95484cdd3def70923eaf06254e8f7552d14402d4 Mon Sep 17 00:00:00 2001 From: Haoyu Yang Date: Sat, 1 Feb 2025 21:21:44 +0100 Subject: [PATCH 12/18] less explicit tuple as i'm unable to cast type --- src/pymatgen/core/periodic_table.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/pymatgen/core/periodic_table.py b/src/pymatgen/core/periodic_table.py index 03871c3ef1b..6996e09030a 100644 --- a/src/pymatgen/core/periodic_table.py +++ b/src/pymatgen/core/periodic_table.py @@ -26,7 +26,7 @@ from pymatgen.util.string import Stringify, formula_double_format if TYPE_CHECKING: - from collections.abc import Callable, Sequence + from collections.abc import Callable from typing import Any, Literal from typing_extensions import Self @@ -486,7 +486,7 @@ def parse_orbital(orb_str: str) -> str | tuple[int, str, int]: return orb_str # Split e_str (e.g. for Fe "[Ar].3d6.4s2" into ["[Ar]", "3d6", "4s2"]) - data: Sequence[str | tuple[int, str, int]] = [parse_orbital(s) for s in e_str.split(".")] + data: list = [parse_orbital(s) for s in e_str.split(".")] # Fully expand core-electron configuration (replace noble gas notation string) if isinstance(data[0], str): From 2ac22ffb077df200238dc8eefadf138271c2e650 Mon Sep 17 00:00:00 2001 From: Haoyu Yang Date: Sat, 1 Feb 2025 21:37:56 +0100 Subject: [PATCH 13/18] replace K_sv with Ca_sv as it seems to interfer with LOBSTER test --- .../POT_GGA_PAW_PBE_54/POTCAR.Ca_sv.gz | Bin 0 -> 106223 bytes .../POT_GGA_PAW_PBE_54/POTCAR.K_sv.gz | Bin 99303 -> 0 bytes tests/io/vasp/test_inputs.py | 6 +++--- 3 files changed, 3 insertions(+), 3 deletions(-) create mode 100644 tests/files/io/vasp/inputs/fake_potcars/POT_GGA_PAW_PBE_54/POTCAR.Ca_sv.gz delete mode 100644 tests/files/io/vasp/inputs/fake_potcars/POT_GGA_PAW_PBE_54/POTCAR.K_sv.gz diff --git a/tests/files/io/vasp/inputs/fake_potcars/POT_GGA_PAW_PBE_54/POTCAR.Ca_sv.gz b/tests/files/io/vasp/inputs/fake_potcars/POT_GGA_PAW_PBE_54/POTCAR.Ca_sv.gz new 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z7q5v}lo)Wwsx}UrYUJg$dJ`(WgSu$iNrbeE`W;1!$=9A<#Z-2LL`zSahy40lABxFw z8!camEV777oIef0aqKcPY%80a;RVX^nS`{bVWE!8fNUs}hmO>;aZj4{xg-nk zI863OR1;wVcmjw0S%Ui$f6adwEnKH0)M@TpgLCR*cJtq7QJNe=9u^(m)V8(!GLPO` zGH#QEH@d+dW`WIPiArf?1Z_QB%AU8>fO8$De&KH0nt|*^;K(26oI!u$ComUaOf zKS-7{X@KvjA-pR`|Hv6_I-|keioJ6tEL0-4z3c2zk;b$^G%qA-eky^(1Tq$KmmhR< z@KW1F7O-9SwCtv<(n?%%Qk-`gGtylh0QfIA!OFZ-aK??N8asOgd0 zCt^O7^XNR9kqWAemM~*&{|JFc9;Vv*8eEbwU#D_=oq?S2EqD#CBB^JrYY~0~yZ9DC z%J3tbFL^*Ot0XL{|AbvzOL{>KXtm2A`g^)93ldAbU$8nN)saQX3p4aISGdU(2;Ni_ zsGa&7%TKS^pGpz+iIs_6{WrQ2%;Is{KFrSXrci3B_0h#?S8#TTrtWX@Z<{h4s3N|(_)jzLmkvsMkC|MFv{Q&@nSCVaB~Xdc4jZ3O;? zUwIK;O)lTrELbLOUsT632Rc+LWQ7Ghd446Id^(AAo~=${O#*TmW#BRpU|*g?#maa8 z^4|->{ zm`%{`ZgLqKs}9oP_X?k_hG1Hz4)Agr%@f~z@?`|9K44YZpa1p$_}~8hKmYIk{;&Sq X|McJfZ~y&&`t$z=sHjb=IwS)C(Z-ht diff --git a/tests/io/vasp/test_inputs.py b/tests/io/vasp/test_inputs.py index bda7fa14be1..edcfbda33e7 100644 --- a/tests/io/vasp/test_inputs.py +++ b/tests/io/vasp/test_inputs.py @@ -1426,12 +1426,12 @@ def assert_config_equal(actual_config, expected_config) -> None: ], ) - # Test "sv" POTCARs (K_sv: 3s2 4s1 3p6) + # Test "sv" POTCARs (Ca_sv: 3s2 4s2 3p6) assert_config_equal( - PotcarSingle.from_file(f"{FAKE_POTCAR_DIR}/POT_GGA_PAW_PBE_54/POTCAR.K_sv.gz").electron_configuration, + PotcarSingle.from_file(f"{FAKE_POTCAR_DIR}/POT_GGA_PAW_PBE_54/POTCAR.Ca_sv.gz").electron_configuration, [ (3, "s", 2), - (4, "s", 1), + (4, "s", 2), (3, "p", 6), ], ) From 598fea9df54fd72ce84c8e9678d9a99ec45cf860 Mon Sep 17 00:00:00 2001 From: Haoyu Yang Date: Sun, 2 Feb 2025 09:53:46 +0100 Subject: [PATCH 14/18] drop unnecessary temp config recording --- src/pymatgen/io/vasp/inputs.py | 16 ++++++---------- 1 file changed, 6 insertions(+), 10 deletions(-) diff --git a/src/pymatgen/io/vasp/inputs.py b/src/pymatgen/io/vasp/inputs.py index 65175516a8b..e4f07494364 100644 --- a/src/pymatgen/io/vasp/inputs.py +++ b/src/pymatgen/io/vasp/inputs.py @@ -2152,21 +2152,17 @@ def electron_configuration(self) -> list[tuple[int, str, float]]: raise RuntimeError("Cannot find entries in POTCAR.") num_entries: int = int(match_entries.group(1)) + # Get valence electron configuration (defined by ZVAL) l_map: dict[int, str] = {0: "s", 1: "p", 2: "d", 3: "f", 4: "g", 5: "h"} - all_config: list[tuple[int, str, float]] = [] - for line in lines[start_idx + 3 : start_idx + 3 + num_entries]: - parts = line.split() - n, ang_moment, _j, _E, occ = int(parts[0]), int(parts[1]), float(parts[2]), float(parts[3]), float(parts[4]) - all_config.append((n, l_map[ang_moment], occ)) - - # Get valence electron configuration (defined by ZVAL) - valence_config: list[tuple[int, str, float]] = [] total_electrons = 0.0 + valence_config: list[tuple[int, str, float]] = [] + for line in lines[start_idx + 3 + num_entries - 1 : start_idx + 2 : -1]: + parts = line.split() + n, ang_moment, _j, _E, occ = int(parts[0]), int(parts[1]), float(parts[2]), float(parts[3]), float(parts[4]) - for n, subshell, occ in reversed(all_config): if occ >= 0.01: # TODO: hard-coded occupancy cutoff - valence_config.append((n, subshell, occ)) + valence_config.append((n, l_map[ang_moment], occ)) total_electrons += occ if total_electrons >= self.zval: From 3804849d11e6fbdb7d39500a72d3a8a29e0df936 Mon Sep 17 00:00:00 2001 From: Haoyu Yang Date: Sun, 2 Feb 2025 10:01:04 +0100 Subject: [PATCH 15/18] add occu_cutoff --- src/pymatgen/io/vasp/inputs.py | 27 +++++++++++++++++++++++---- tests/io/vasp/test_inputs.py | 11 +++++++++++ 2 files changed, 34 insertions(+), 4 deletions(-) diff --git a/src/pymatgen/io/vasp/inputs.py b/src/pymatgen/io/vasp/inputs.py index e4f07494364..a4981661c67 100644 --- a/src/pymatgen/io/vasp/inputs.py +++ b/src/pymatgen/io/vasp/inputs.py @@ -2126,11 +2126,17 @@ def __repr__(self) -> str: TITEL, VRHFIN, n_valence_elec = (self.keywords.get(key) for key in ("TITEL", "VRHFIN", "ZVAL")) return f"{cls_name}({symbol=}, {functional=}, {TITEL=}, {VRHFIN=}, {n_valence_elec=:.0f})" - @property - def electron_configuration(self) -> list[tuple[int, str, float]]: + def get_electron_configuration( + self, + occu_cutoff: float = 0.01, + ) -> list[tuple[int, str, float]]: """Valence electronic configuration corresponding to the ZVAL, read from the "Atomic configuration" section of POTCAR. + Args: + occu_cutoff (float): Occupancy cutoff below which an orbital + would be considered empty. + Returns: list[tuple[int, str, float]]: A list of tuples containing: - n (int): Principal quantum number. @@ -2157,11 +2163,11 @@ def electron_configuration(self) -> list[tuple[int, str, float]]: total_electrons = 0.0 valence_config: list[tuple[int, str, float]] = [] - for line in lines[start_idx + 3 + num_entries - 1 : start_idx + 2 : -1]: + for line in lines[start_idx + 2 + num_entries : start_idx + 2 : -1]: parts = line.split() n, ang_moment, _j, _E, occ = int(parts[0]), int(parts[1]), float(parts[2]), float(parts[3]), float(parts[4]) - if occ >= 0.01: # TODO: hard-coded occupancy cutoff + if occ >= occu_cutoff: valence_config.append((n, l_map[ang_moment], occ)) total_electrons += occ @@ -2170,6 +2176,19 @@ def electron_configuration(self) -> list[tuple[int, str, float]]: return list(reversed(valence_config)) + @property + def electron_configuration(self) -> list[tuple[int, str, float]]: + """Valence electronic configuration corresponding to the ZVAL, + read from the "Atomic configuration" section of POTCAR. + + Returns: + list[tuple[int, str, float]]: A list of tuples containing: + - n (int): Principal quantum number. + - subshell (str): Subshell notation (s, p, d, f). + - occ (float): Occupation number, limited to ZVAL. + """ + return self.get_electron_configuration() + @property def element(self) -> str: """Attempt to return the atomic symbol based on the VRHFIN keyword.""" diff --git a/tests/io/vasp/test_inputs.py b/tests/io/vasp/test_inputs.py index edcfbda33e7..3d2ebb0587c 100644 --- a/tests/io/vasp/test_inputs.py +++ b/tests/io/vasp/test_inputs.py @@ -1462,6 +1462,17 @@ def assert_config_equal(actual_config, expected_config) -> None: ], ) + # Test occupancy cut-off (Be: 2s1.99 2p0.01) + assert_config_equal( + PotcarSingle.from_file(f"{FAKE_POTCAR_DIR}/POT_GGA_PAW_PBE_54/POTCAR.Be.gz").get_electron_configuration( + occu_cutoff=0.1 + ), + [ + (1, "s", 2.0), + (2, "s", 1.99), + ], + ) + def test_attributes(self): for key, val in self.Mn_pv_attrs.items(): assert getattr(self.psingle_Mn_pv, key) == val From 5f99cf542f5d33b260e279969b5822ebd007546b Mon Sep 17 00:00:00 2001 From: Haoyu Yang Date: Sun, 2 Feb 2025 10:17:21 +0100 Subject: [PATCH 16/18] add test for POT_PAW_PBE_64 --- tests/io/vasp/test_inputs.py | 18 ++++++++++++++++++ 1 file changed, 18 insertions(+) diff --git a/tests/io/vasp/test_inputs.py b/tests/io/vasp/test_inputs.py index 3d2ebb0587c..4da1a62f734 100644 --- a/tests/io/vasp/test_inputs.py +++ b/tests/io/vasp/test_inputs.py @@ -1473,6 +1473,24 @@ def assert_config_equal(actual_config, expected_config) -> None: ], ) + # Test POT_PAW_PBE_64 PSPs + assert_config_equal( + PotcarSingle.from_file(f"{FAKE_POTCAR_DIR}/POT_PAW_PBE_64/POTCAR.O.gz").electron_configuration, + [ + (2, "s", 2.0), + (2, "p", 4.0), + ], + ) + + assert_config_equal( + PotcarSingle.from_file(f"{FAKE_POTCAR_DIR}/POT_PAW_PBE_64/POTCAR.Fe_pv.gz").electron_configuration, + [ + (3, "p", 6.0), + (3, "d", 7.0), + (4, "s", 1.0), + ], + ) + def test_attributes(self): for key, val in self.Mn_pv_attrs.items(): assert getattr(self.psingle_Mn_pv, key) == val From d16ef5684239319905e9f5d3a9cc3ab8413cb2c5 Mon Sep 17 00:00:00 2001 From: Haoyu Yang Date: Sun, 2 Feb 2025 16:22:56 +0100 Subject: [PATCH 17/18] also change species full_electronic_structure property --- src/pymatgen/core/periodic_table.py | 30 ++++++++++++++++++++--------- 1 file changed, 21 insertions(+), 9 deletions(-) diff --git a/src/pymatgen/core/periodic_table.py b/src/pymatgen/core/periodic_table.py index 6996e09030a..9a4d0a27a3d 100644 --- a/src/pymatgen/core/periodic_table.py +++ b/src/pymatgen/core/periodic_table.py @@ -1177,32 +1177,44 @@ def electronic_structure(self) -> str: # robustness @property def full_electronic_structure(self) -> list[tuple[int, str, int]]: - """Full electronic structure as list of tuples, in order of increasing + """Full electronic structure in order of increasing energy level (according to the Madelung rule). Therefore, the final element in the list gives the electronic structure of the valence shell. - For example, the electronic structure for Fe+2 is represented as: - [(1, "s", 2), (2, "s", 2), (2, "p", 6), (3, "s", 2), (3, "p", 6), - (3, "d", 6)]. + For example, the full electronic structure for Fe is: + [(1, "s", 2), (2, "s", 2), (2, "p", 6), (3, "s", 2), (3, "p", 6), + (4, "s", 2), (3, "d", 6)]. References: Kramida, A., Ralchenko, Yu., Reader, J., and NIST ASD Team (2023). NIST Atomic Spectra Database (ver. 5.11). https://physics.nist.gov/asd [2024, June 3]. National Institute of Standards and Technology, Gaithersburg, MD. DOI: https://doi.org/10.18434/T4W30F + + Returns: + list[tuple[int, str, int]]: A list of tuples representing each subshell, + where each tuple contains: + - `n` (int): Principal quantum number. + - `orbital_type` (str): Orbital type (e.g., "s", "p", "d", "f"). + - `electron_count` (int): Number of electrons in the subshell. """ - e_str = self.electronic_structure + e_str: str = self.electronic_structure - def parse_orbital(orb_str): + def parse_orbital(orb_str: str) -> str | tuple[int, str, int]: + """Parse orbital information from split electron configuration string.""" + # Parse valence subshell notation (e.g., "3d6" -> (3, "d", 6)) if match := re.match(r"(\d+)([spdfg]+)(\d+)", orb_str): return int(match[1]), match[2], int(match[3]) + + # Return core-electron configuration as-is (e.g. "[Ar]") return orb_str - data = [parse_orbital(s) for s in e_str.split(".")] - if data[0][0] == "[": + data: list = [parse_orbital(s) for s in e_str.split(".")] + if isinstance(data[0], str): sym = data[0].replace("[", "").replace("]", "") data = list(Element(sym).full_electronic_structure) + data[1:] - # sort the final electronic structure by increasing energy level + + # Sort the final electronic structure by increasing energy level return sorted(data, key=lambda x: _MADELUNG.index((x[0], x[1]))) # NOTE - copied exactly from Element. Refactoring / inheritance may improve From 5ac8d0179edbeb9622d3b66cb4e85a028cd336fd Mon Sep 17 00:00:00 2001 From: Haoyu Yang Date: Sun, 2 Feb 2025 16:44:36 +0100 Subject: [PATCH 18/18] implement tolerance --- src/pymatgen/io/vasp/inputs.py | 12 +++++++----- tests/io/vasp/test_inputs.py | 5 ++--- 2 files changed, 9 insertions(+), 8 deletions(-) diff --git a/src/pymatgen/io/vasp/inputs.py b/src/pymatgen/io/vasp/inputs.py index a4981661c67..3994f14b8df 100644 --- a/src/pymatgen/io/vasp/inputs.py +++ b/src/pymatgen/io/vasp/inputs.py @@ -2128,14 +2128,16 @@ def __repr__(self) -> str: def get_electron_configuration( self, - occu_cutoff: float = 0.01, + tol: float = 0.01, ) -> list[tuple[int, str, float]]: """Valence electronic configuration corresponding to the ZVAL, read from the "Atomic configuration" section of POTCAR. Args: - occu_cutoff (float): Occupancy cutoff below which an orbital - would be considered empty. + tol (float): Tolerance for occupation numbers. + - Orbitals with an occupation below `tol` are considered empty. + - Accumulation of electrons stops once the total occupation + reaches `ZVAL - tol`, preventing unnecessary additions. Returns: list[tuple[int, str, float]]: A list of tuples containing: @@ -2167,11 +2169,11 @@ def get_electron_configuration( parts = line.split() n, ang_moment, _j, _E, occ = int(parts[0]), int(parts[1]), float(parts[2]), float(parts[3]), float(parts[4]) - if occ >= occu_cutoff: + if occ >= tol: valence_config.append((n, l_map[ang_moment], occ)) total_electrons += occ - if total_electrons >= self.zval: + if total_electrons >= self.zval - tol: break return list(reversed(valence_config)) diff --git a/tests/io/vasp/test_inputs.py b/tests/io/vasp/test_inputs.py index 4da1a62f734..217bb2f5753 100644 --- a/tests/io/vasp/test_inputs.py +++ b/tests/io/vasp/test_inputs.py @@ -1462,13 +1462,12 @@ def assert_config_equal(actual_config, expected_config) -> None: ], ) - # Test occupancy cut-off (Be: 2s1.99 2p0.01) + # Test occupancy tolerance (Be: 2s1.99 2p0.01) assert_config_equal( PotcarSingle.from_file(f"{FAKE_POTCAR_DIR}/POT_GGA_PAW_PBE_54/POTCAR.Be.gz").get_electron_configuration( - occu_cutoff=0.1 + tol=0.1 ), [ - (1, "s", 2.0), (2, "s", 1.99), ], )