diff --git a/iodata/__main__.py b/iodata/__main__.py index 4f4a097c..f5478a32 100755 --- a/iodata/__main__.py +++ b/iodata/__main__.py @@ -31,7 +31,7 @@ __version__ = "0.0.0.post0" -__all__ = [] +__all__ = () DESCRIPTION = """\ diff --git a/iodata/api.py b/iodata/api.py index 6b5e973b..c0c6d467 100644 --- a/iodata/api.py +++ b/iodata/api.py @@ -37,7 +37,7 @@ WriteInputError, ) -__all__ = ["load_one", "load_many", "dump_one", "dump_many", "write_input"] +__all__ = ("load_one", "load_many", "dump_one", "dump_many", "write_input") def _find_format_modules(): diff --git a/iodata/attrutils.py b/iodata/attrutils.py index 89d0deb6..d65377f2 100644 --- a/iodata/attrutils.py +++ b/iodata/attrutils.py @@ -22,7 +22,7 @@ import numpy as np -__all__ = ["convert_array_to", "validate_shape"] +__all__ = ("convert_array_to", "validate_shape") def convert_array_to(dtype): diff --git a/iodata/basis.py b/iodata/basis.py index e72aed10..e90302dd 100644 --- a/iodata/basis.py +++ b/iodata/basis.py @@ -34,7 +34,7 @@ from .attrutils import validate_shape -__all__ = [ +__all__ = ( "angmom_sti", "angmom_its", "Shell", @@ -44,7 +44,7 @@ "iter_cart_alphabet", "HORTON2_CONVENTIONS", "CCA_CONVENTIONS", -] +) ANGMOM_CHARS = "spdfghiklmnoqrtuvwxyzabce" diff --git a/iodata/docstrings.py b/iodata/docstrings.py index fe347006..f05ff73e 100644 --- a/iodata/docstrings.py +++ b/iodata/docstrings.py @@ -20,13 +20,13 @@ from typing import Callable, Optional -__all__ = [ +__all__ = ( "document_load_one", "document_load_many", "document_dump_one", "document_dump_many", "document_write_input", -] +) def _document_load( diff --git a/iodata/formats/charmm.py b/iodata/formats/charmm.py index 7e51766f..8a629e92 100644 --- a/iodata/formats/charmm.py +++ b/iodata/formats/charmm.py @@ -34,7 +34,7 @@ from ..docstrings import document_load_one from ..utils import LineIterator, LoadError, amu, angstrom -__all__ = [] +__all__ = () PATTERNS = ["*.crd"] diff --git a/iodata/formats/chgcar.py b/iodata/formats/chgcar.py index 766f27e6..b1c8fefd 100644 --- a/iodata/formats/chgcar.py +++ b/iodata/formats/chgcar.py @@ -32,7 +32,7 @@ from ..periodic import sym2num from ..utils import Cube, LineIterator, angstrom, volume -__all__ = [] +__all__ = () PATTERNS = ["CHGCAR*", "AECCAR*"] diff --git a/iodata/formats/cp2klog.py b/iodata/formats/cp2klog.py index 1c2f75ac..60d075c3 100644 --- a/iodata/formats/cp2klog.py +++ b/iodata/formats/cp2klog.py @@ -29,7 +29,7 @@ from ..overlap import factorial2 from ..utils import LineIterator, LoadError -__all__ = [] +__all__ = () PATTERNS = ["*.cp2k.out"] diff --git a/iodata/formats/cube.py b/iodata/formats/cube.py index 36d71f27..26bf651c 100644 --- a/iodata/formats/cube.py +++ b/iodata/formats/cube.py @@ -35,7 +35,7 @@ from ..iodata import IOData from ..utils import Cube, LineIterator -__all__ = [] +__all__ = () PATTERNS = ["*.cube", "*.cub"] diff --git a/iodata/formats/extxyz.py b/iodata/formats/extxyz.py index ca3546b9..82c0c93a 100644 --- a/iodata/formats/extxyz.py +++ b/iodata/formats/extxyz.py @@ -37,7 +37,7 @@ from ..utils import LineIterator, amu, angstrom, strtobool from .xyz import load_one as load_one_xyz -__all__ = [] +__all__ = () PATTERNS = ["*.extxyz"] diff --git a/iodata/formats/fchk.py b/iodata/formats/fchk.py index edc8b525..4979ef9f 100644 --- a/iodata/formats/fchk.py +++ b/iodata/formats/fchk.py @@ -31,7 +31,7 @@ from ..orbitals import MolecularOrbitals from ..utils import DumpError, LineIterator, LoadError, PrepareDumpError, amu -__all__ = [] +__all__ = () PATTERNS = ["*.fchk", "*.fch"] diff --git a/iodata/formats/fcidump.py b/iodata/formats/fcidump.py index ed1e0fc1..e15185ee 100644 --- a/iodata/formats/fcidump.py +++ b/iodata/formats/fcidump.py @@ -36,7 +36,7 @@ from ..iodata import IOData from ..utils import LineIterator, LoadError, set_four_index_element -__all__ = [] +__all__ = () PATTERNS = ["*FCIDUMP*"] diff --git a/iodata/formats/gamess.py b/iodata/formats/gamess.py index 30de23eb..488bb9aa 100644 --- a/iodata/formats/gamess.py +++ b/iodata/formats/gamess.py @@ -24,7 +24,7 @@ from ..docstrings import document_load_one from ..utils import LineIterator, LoadError, angstrom -__all__ = [] +__all__ = () PATTERNS = ["*.dat"] diff --git a/iodata/formats/gaussianinput.py b/iodata/formats/gaussianinput.py index 2c8f29b8..0a9383fb 100644 --- a/iodata/formats/gaussianinput.py +++ b/iodata/formats/gaussianinput.py @@ -24,7 +24,7 @@ from ..periodic import sym2num from ..utils import LineIterator, LoadError, angstrom -__all__ = [] +__all__ = () PATTERNS = ["*.com", "*.gjf"] diff --git a/iodata/formats/gaussianlog.py b/iodata/formats/gaussianlog.py index 7ed2ee80..d7327aa3 100644 --- a/iodata/formats/gaussianlog.py +++ b/iodata/formats/gaussianlog.py @@ -33,7 +33,7 @@ from ..docstrings import document_load_one from ..utils import LineIterator, set_four_index_element -__all__ = [] +__all__ = () PATTERNS = ["*.log"] diff --git a/iodata/formats/gromacs.py b/iodata/formats/gromacs.py index 9604d5ef..a0d6e103 100644 --- a/iodata/formats/gromacs.py +++ b/iodata/formats/gromacs.py @@ -32,7 +32,7 @@ from ..docstrings import document_load_many, document_load_one from ..utils import LineIterator, nanometer, picosecond -__all__ = [] +__all__ = () PATTERNS = ["*.gro"] diff --git a/iodata/formats/json.py b/iodata/formats/json.py index b882f289..81fabd01 100644 --- a/iodata/formats/json.py +++ b/iodata/formats/json.py @@ -573,7 +573,7 @@ from ..periodic import num2sym, sym2num from ..utils import DumpError, DumpWarning, LineIterator, LoadError, LoadWarning, PrepareDumpError -__all__ = [] +__all__ = () PATTERNS = ["*.json"] diff --git a/iodata/formats/locpot.py b/iodata/formats/locpot.py index 24b1728b..aea81026 100644 --- a/iodata/formats/locpot.py +++ b/iodata/formats/locpot.py @@ -29,7 +29,7 @@ from ..utils import LineIterator, electronvolt from .chgcar import _load_vasp_grid -__all__ = [] +__all__ = () PATTERNS = ["LOCPOT*"] diff --git a/iodata/formats/mol2.py b/iodata/formats/mol2.py index 1dbb9cb6..db26705b 100644 --- a/iodata/formats/mol2.py +++ b/iodata/formats/mol2.py @@ -39,7 +39,7 @@ from ..periodic import bond2num, num2bond, num2sym, sym2num from ..utils import LineIterator, LoadError, LoadWarning, angstrom -__all__ = [] +__all__ = () PATTERNS = ["*.mol2"] diff --git a/iodata/formats/molden.py b/iodata/formats/molden.py index 495a259f..b6afd74f 100644 --- a/iodata/formats/molden.py +++ b/iodata/formats/molden.py @@ -49,7 +49,7 @@ from ..prepare import prepare_unrestricted_aminusb from ..utils import DumpError, LineIterator, LoadError, LoadWarning, PrepareDumpError, angstrom -__all__ = [] +__all__ = () PATTERNS = ["*.molden.input", "*.molden"] diff --git a/iodata/formats/molekel.py b/iodata/formats/molekel.py index cf57d0bd..d41bf371 100644 --- a/iodata/formats/molekel.py +++ b/iodata/formats/molekel.py @@ -37,7 +37,7 @@ from ..utils import DumpError, LineIterator, LoadError, LoadWarning, PrepareDumpError, angstrom from .molden import CONVENTIONS, _fix_molden_from_buggy_codes -__all__ = [] +__all__ = () PATTERNS = ["*.mkl"] diff --git a/iodata/formats/mwfn.py b/iodata/formats/mwfn.py index e41166f1..7228312d 100644 --- a/iodata/formats/mwfn.py +++ b/iodata/formats/mwfn.py @@ -26,7 +26,7 @@ from ..orbitals import MolecularOrbitals from ..utils import LineIterator, LoadError, angstrom -__all__ = [] +__all__ = () PATTERNS = ["*.mwfn"] diff --git a/iodata/formats/orcalog.py b/iodata/formats/orcalog.py index 2d71f607..e42b6c73 100644 --- a/iodata/formats/orcalog.py +++ b/iodata/formats/orcalog.py @@ -26,7 +26,7 @@ from ..docstrings import document_load_one from ..utils import LineIterator -__all__ = [] +__all__ = () PATTERNS = ["*.out"] diff --git a/iodata/formats/pdb.py b/iodata/formats/pdb.py index c998d2f5..bdd50c62 100644 --- a/iodata/formats/pdb.py +++ b/iodata/formats/pdb.py @@ -39,7 +39,7 @@ from ..periodic import bond2num, num2sym, sym2num from ..utils import LineIterator, LoadError, LoadWarning, angstrom -__all__ = [] +__all__ = () PATTERNS = ["*.pdb"] diff --git a/iodata/formats/poscar.py b/iodata/formats/poscar.py index c411c71e..8dbae787 100644 --- a/iodata/formats/poscar.py +++ b/iodata/formats/poscar.py @@ -32,7 +32,7 @@ from ..utils import LineIterator, angstrom from .chgcar import _load_vasp_header -__all__ = [] +__all__ = () PATTERNS = ["POSCAR*"] diff --git a/iodata/formats/qchemlog.py b/iodata/formats/qchemlog.py index 0f98289d..b5bd0097 100644 --- a/iodata/formats/qchemlog.py +++ b/iodata/formats/qchemlog.py @@ -29,7 +29,7 @@ from ..periodic import sym2num from ..utils import LineIterator, angstrom, calmol, kcalmol, kjmol, strtobool -__all__ = [] +__all__ = () PATTERNS = ["*.qchemlog"] diff --git a/iodata/formats/sdf.py b/iodata/formats/sdf.py index fd90064a..219281eb 100644 --- a/iodata/formats/sdf.py +++ b/iodata/formats/sdf.py @@ -44,7 +44,7 @@ from ..periodic import num2sym, sym2num from ..utils import LineIterator, LoadError, angstrom -__all__ = [] +__all__ = () PATTERNS = ["*.sdf"] diff --git a/iodata/formats/wfn.py b/iodata/formats/wfn.py index 99663c63..f5aba9b6 100644 --- a/iodata/formats/wfn.py +++ b/iodata/formats/wfn.py @@ -41,7 +41,7 @@ from ..prepare import prepare_unrestricted_aminusb from ..utils import LineIterator, LoadError, PrepareDumpError -__all__ = [] +__all__ = () PATTERNS = ["*.wfn"] diff --git a/iodata/formats/wfx.py b/iodata/formats/wfx.py index 81aa759a..a49d7578 100644 --- a/iodata/formats/wfx.py +++ b/iodata/formats/wfx.py @@ -36,7 +36,7 @@ from ..utils import LineIterator, LoadError, LoadWarning, PrepareDumpError from .wfn import CONVENTIONS, build_obasis, get_mocoeff_scales -__all__ = [] +__all__ = () PATTERNS = ["*.wfx"] diff --git a/iodata/formats/xyz.py b/iodata/formats/xyz.py index b67a681b..7ae3c203 100644 --- a/iodata/formats/xyz.py +++ b/iodata/formats/xyz.py @@ -68,7 +68,7 @@ from ..periodic import num2sym, sym2num from ..utils import LineIterator, angstrom -__all__ = [] +__all__ = () PATTERNS = ["*.xyz"] diff --git a/iodata/inputs/common.py b/iodata/inputs/common.py index 63a11e22..95e56dc5 100644 --- a/iodata/inputs/common.py +++ b/iodata/inputs/common.py @@ -25,7 +25,7 @@ from ..iodata import IOData -__all__ = ["write_input_base"] +__all__ = ("write_input_base",) def write_input_base( diff --git a/iodata/inputs/gaussian.py b/iodata/inputs/gaussian.py index ed6006b5..6713208e 100644 --- a/iodata/inputs/gaussian.py +++ b/iodata/inputs/gaussian.py @@ -26,7 +26,7 @@ from ..utils import angstrom from .common import write_input_base -__all__ = [] +__all__ = () default_template = """\ diff --git a/iodata/inputs/orca.py b/iodata/inputs/orca.py index d2a34e2d..9bf1334e 100644 --- a/iodata/inputs/orca.py +++ b/iodata/inputs/orca.py @@ -26,7 +26,7 @@ from ..utils import angstrom from .common import write_input_base -__all__ = [] +__all__ = () default_template = """\ diff --git a/iodata/iodata.py b/iodata/iodata.py index a268e418..9b3cd3ae 100644 --- a/iodata/iodata.py +++ b/iodata/iodata.py @@ -29,7 +29,7 @@ from .orbitals import MolecularOrbitals from .utils import Cube -__all__ = ["IOData"] +__all__ = ("IOData",) @attrs.define diff --git a/iodata/overlap.py b/iodata/overlap.py index 96f4a823..04df6a7c 100644 --- a/iodata/overlap.py +++ b/iodata/overlap.py @@ -29,7 +29,7 @@ from .basis import MolecularBasis, Shell, convert_conventions, iter_cart_alphabet from .overlap_cartpure import tfs -__all__ = ["OVERLAP_CONVENTIONS", "compute_overlap", "gob_cart_normalization"] +__all__ = ("OVERLAP_CONVENTIONS", "compute_overlap", "gob_cart_normalization") def factorial2(n: Union[int, NDArray[int]]) -> Union[int, NDArray[int]]: diff --git a/iodata/overlap_cartpure.py b/iodata/overlap_cartpure.py index fbbc6e24..608f5ad0 100644 --- a/iodata/overlap_cartpure.py +++ b/iodata/overlap_cartpure.py @@ -28,7 +28,7 @@ import numpy as np -__all__ = ["tfs"] +__all__ = ("tfs",) # fmt: off tf0 = np.array([ diff --git a/iodata/periodic.py b/iodata/periodic.py index defe93aa..e21ab4b2 100644 --- a/iodata/periodic.py +++ b/iodata/periodic.py @@ -18,7 +18,7 @@ # -- """Periodic table module.""" -__all__ = ["num2sym", "sym2num"] +__all__ = ("num2sym", "sym2num") num2sym: dict[int, str] = { diff --git a/iodata/test/common.py b/iodata/test/common.py index 49d9025c..9a8537f3 100644 --- a/iodata/test/common.py +++ b/iodata/test/common.py @@ -35,14 +35,14 @@ from ..overlap import compute_overlap from ..utils import LoadWarning -__all__ = [ +__all__ = ( "compute_mulliken_charges", "compute_1rdm", "compare_mols", "check_orthonormal", "load_one_warning", "create_generalized", -] +) def compute_1rdm(iodata):