From 7c3843006dcf640948db6bc5e2e300d641654021 Mon Sep 17 00:00:00 2001 From: Bas van Beek Date: Fri, 4 Feb 2022 01:00:11 +0100 Subject: [PATCH] ENH: Rework the CP2K basis set parser --- src/qmflows/common.py | 13 ++++- src/qmflows/parsers/_cp2k_basis_parser.py | 66 +++++++++++++++++++++ src/qmflows/parsers/cp2KParser.py | 68 +++------------------- test/test_cp2k_parser.py | 40 ++++++++----- test/test_files/basis.hdf5 | Bin 0 -> 1303232 bytes 5 files changed, 110 insertions(+), 77 deletions(-) create mode 100644 src/qmflows/parsers/_cp2k_basis_parser.py create mode 100644 test/test_files/basis.hdf5 diff --git a/src/qmflows/common.py b/src/qmflows/common.py index 524de163..bdce0e1c 100644 --- a/src/qmflows/common.py +++ b/src/qmflows/common.py @@ -16,11 +16,18 @@ class AtomBasisKey(NamedTuple): """Namedtuple containing the `basisFormat` for a given `basis` and `atom`.""" + #: Atomic symbol. atom: str + + #: Name of the basis set. basis: str - basisFormat: Union[Sequence[int], - Sequence[Tuple[str, int]]] - # Orca uses 2-tuples while CP2K uses integer + + # NOTE: Orca uses 2-tuples while CP2K uses integer + #: The basis set format. + basisFormat: Union[Sequence[int], Sequence[Tuple[str, int]]] + + #: The primary basis key. Used if this instance is an alias of another `AtomBasisKey`. + alias: "None | AtomBasisKey" = None class AtomBasisData(NamedTuple): diff --git a/src/qmflows/parsers/_cp2k_basis_parser.py b/src/qmflows/parsers/_cp2k_basis_parser.py new file mode 100644 index 00000000..804d20e0 --- /dev/null +++ b/src/qmflows/parsers/_cp2k_basis_parser.py @@ -0,0 +1,66 @@ +"""Functions for reading CP2K basis set files.""" + +from typing import Iterator, Generator, Tuple, List +from itertools import islice + +import numpy as np + +from ..type_hints import PathLike +from ..common import AtomBasisData, AtomBasisKey + +__all__ = ["readCp2KBasis"] + +_Basis2Tuple = Tuple[List[AtomBasisKey], List[AtomBasisData]] + + +def _basis_file_iter(f: Iterator[str]) -> Generator[str, None, None]: + """Iterate through `f` and remove all empty and commented lines.""" + for i in f: + i = i.strip().rstrip("\n") + if not i or i.startswith("#"): + continue + yield i + + +def _read_basis(iterator: Iterator[str]) -> _Basis2Tuple: + """Helper function for parsing the opened basis set file.""" + f = _basis_file_iter(iterator) + keys = [] + values = [] + for i in f: + # Read the atom type and basis set name(s) + atom, *basis_list = i.split() + atom = atom.capitalize() + + # Identify the number of exponent sets + n_sets = int(next(f)) + if n_sets != 1: + raise NotImplementedError( + "Basis sets with more than 1 set of exponents are not supported yet" + ) + + for _ in range(n_sets): + # Parse the basis format, its exponents and its coefficients + basis_fmt = [int(j) for j in next(f).split()] + n_exp = basis_fmt[3] + basis_data = np.array([j.split() for j in islice(f, 0, n_exp)], dtype=np.float64) + exp, coef = basis_data[:, 0], basis_data[:, 1:] + + # Two things happen whenever an basis set alias is encountered (i.e. `is_alias > 0`): + # 1. The `alias` field is set for the keys + # 2. The `AtomBasisData` instance, used for the original value, is reused + for is_alias, basis in enumerate(basis_list): + if not is_alias: + basis_key = AtomBasisKey(atom, basis, basis_fmt) + basis_value = AtomBasisData(exp, coef) + keys.append(basis_key) + else: + keys.append(AtomBasisKey(atom, basis, basis_fmt, alias=basis_key)) + values.append(basis_value) + return keys, values + + +def readCp2KBasis(file: PathLike) -> _Basis2Tuple: + """Read the Contracted Gauss function primitives format from a text file.""" + with open(file, "r") as f: + return _read_basis(f) diff --git a/src/qmflows/parsers/cp2KParser.py b/src/qmflows/parsers/cp2KParser.py index 01e9484f..538787a9 100644 --- a/src/qmflows/parsers/cp2KParser.py +++ b/src/qmflows/parsers/cp2KParser.py @@ -15,19 +15,20 @@ import numpy as np from more_itertools import chunked -from pyparsing import (FollowedBy, Group, Literal, NotAny, OneOrMore, Optional, - SkipTo, Suppress, Word, ZeroOrMore, alphanums, alphas, - nums, oneOf, restOfLine, srange) +from pyparsing import ( + Literal, Optional, SkipTo, Suppress, Word, ZeroOrMore, alphas, + nums, oneOf, srange, +) from scm.plams import Molecule, Units -from ..common import AtomBasisData, AtomBasisKey, InfoMO, MO_metadata, CP2KVersion +from ..common import InfoMO, MO_metadata, CP2KVersion from ..type_hints import Literal as Literal_ from ..type_hints import PathLike, T, WarnDict, WarnMap from ..utils import file_to_context from ..warnings_qmflows import QMFlows_Warning -from .parser import (floatNumber, minusOrplus, natural, point, - try_search_pattern) +from .parser import minusOrplus, natural, point, try_search_pattern from .xyzParser import manyXYZ, tuplesXYZ_to_plams +from ._cp2k_basis_parser import readCp2KBasis __all__ = ['readCp2KBasis', 'read_cp2k_coefficients', 'get_cp2k_freq', 'read_cp2k_number_of_orbitals', 'read_cp2k_xyz', 'read_cp2k_table', @@ -303,38 +304,6 @@ def remove_trailing(xs: List[List[str]]) -> List[List[str]]: # Orbital Information:" 12 1 cd 4d+1" orbInfo = natural * 2 + Word(alphas, max=2) + orbitals -# ====================> Basis File <========================== -comment = Literal("#") + restOfLine - -parser_atom_label = ( - Word(srange("[A-Z]"), max=1) + - Optional(Word(srange("[a-z]"), max=1)) -) - -parser_basis_name = Word(alphanums + "-") + Suppress(restOfLine) - -parser_format = OneOrMore(natural + NotAny(FollowedBy(point))) - -parser_key = ( - parser_atom_label.setResultsName("atom") + - parser_basis_name.setResultsName("basisName") + - Suppress(Literal("1")) -) - -parser_basis_data = OneOrMore(floatNumber) - -parser_basis = ( - parser_key + - parser_format.setResultsName("format") + - parser_basis_data.setResultsName("coeffs") -) - -top_parser_basis = ( - OneOrMore(Suppress(comment)) + OneOrMore( - Group(parser_basis + Suppress(Optional(OneOrMore(comment))))) -) - - # ===============================<>==================================== # Parsing From File @@ -441,29 +410,6 @@ def split_log_file(path: PathLike, root: str, file_name: str) -> None: subprocess.check_call(cmd, shell=True, stdout=subprocess.DEVNULL, cwd=root) -#: A 2-tuple; output of :func:`readCp2KBasis`. -Tuple2List = Tuple[List[AtomBasisKey], List[AtomBasisData]] - - -def readCp2KBasis(path: PathLike) -> Tuple2List: - """Read the Contracted Gauss function primitives format from a text file.""" - bss = top_parser_basis.parseFile(path) - atoms = [''.join(xs.atom[:]).lower() for xs in bss] - names = [' '.join(xs.basisName[:]).upper() for xs in bss] - formats = [list(map(int, xs.format[:])) for xs in bss] - - # for example 2 0 3 7 3 3 2 1 there are sum(3 3 2 1) =9 Lists - # of Coefficients + 1 lists of exponents - nCoeffs = [int(sum(xs[4:]) + 1) for xs in formats] - coefficients = [list(map(float, cs.coeffs[:])) for cs in bss] - rss = [swap_coefficients(*args) for args in zip(nCoeffs, coefficients)] - tss = [get_head_and_tail(xs) for xs in rss] - basisData = [AtomBasisData(xs[0], xs[1]) for xs in tss] - basiskey = [AtomBasisKey(at, name, fmt) for at, name, fmt in zip(atoms, names, formats)] - - return (basiskey, basisData) - - #: A :class:`~collections.abc.Sequence` typevar. ST = TypeVar('ST', bound=Sequence) diff --git a/test/test_cp2k_parser.py b/test/test_cp2k_parser.py index e1ae3d97..e1327dfc 100644 --- a/test/test_cp2k_parser.py +++ b/test/test_cp2k_parser.py @@ -4,12 +4,15 @@ import shutil from pathlib import Path +import numpy as np +import h5py import pytest from assertionlib import assertion from qmflows.parsers.cp2KParser import parse_cp2k_warnings, readCp2KBasis, get_cp2k_version_run from qmflows.test_utils import PATH, requires_cp2k from qmflows.warnings_qmflows import QMFlows_Warning, cp2k_warnings +from qmflows.common import AtomBasisKey def test_parse_cp2k_warnings(): @@ -20,20 +23,31 @@ def test_parse_cp2k_warnings(): for val in map_warns.values())) -def test_read_basis(): +class TestReadBasis: """Test that the basis are read correctly.""" - BASIS_FILE = PATH / "BASIS_MOLOPT" - - for key, data in zip(*readCp2KBasis(BASIS_FILE)): - # The formats contains a list - assertion.len(key.basisFormat) - # Atoms are either 1 or two characters - assertion.le(len(key.atom), 2) - # All basis are MOLOPT - assertion.contains(key.basis, "MOLOPT") - # There is a list of exponents and coefficinets - assertion.len(data.exponents) - assertion.len(data.coefficients[0]) + + @staticmethod + def get_key(key_tup: AtomBasisKey) -> str: + return os.path.join( + key_tup.atom, + key_tup.basis, + "-".join(str(i) for i in key_tup.basisFormat), + ) + + def test_pass(self): + basis_file = PATH / "BASIS_MOLOPT" + keys, values = readCp2KBasis(basis_file) + + with h5py.File(PATH / "basis.hdf5", "r") as f: + for key_tup, value_tup in zip(keys, values): + key = self.get_key(key_tup) + group = f[key] + alias = group["alias"][...].astype(str) + + np.testing.assert_allclose(value_tup.exponents, group["exponents"], err_msg=key) + np.testing.assert_allclose(value_tup.coefficients, group["coefficients"], err_msg=key) + if key_tup.alias is not None: + assertion.eq(self.get_key(key_tup.alias), alias, message=key) @requires_cp2k diff --git 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