Merge pull request #354 from tovrstra/all-immutable

Make __all__ immutable

iodata/__main__.py

@@ -31,7 +31,7 @@
     __version__ = "0.0.0.post0"
 
 
-__all__ = []
+__all__ = ()
 
 
 DESCRIPTION = """\

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():

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):

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"
 

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(

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"]

iodata/formats/chgcar.py

@@ -32,7 +32,7 @@
 from ..periodic import sym2num
 from ..utils import Cube, LineIterator, angstrom, volume
 
-__all__ = []
+__all__ = ()
 
 
 PATTERNS = ["CHGCAR*", "AECCAR*"]

iodata/formats/cp2klog.py

@@ -29,7 +29,7 @@
 from ..overlap import factorial2
 from ..utils import LineIterator, LoadError
 
-__all__ = []
+__all__ = ()
 
 
 PATTERNS = ["*.cp2k.out"]

iodata/formats/cube.py

@@ -35,7 +35,7 @@
 from ..iodata import IOData
 from ..utils import Cube, LineIterator
 
-__all__ = []
+__all__ = ()
 
 
 PATTERNS = ["*.cube", "*.cub"]

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"]

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"]

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*"]

iodata/formats/gamess.py

@@ -24,7 +24,7 @@
 from ..docstrings import document_load_one
 from ..utils import LineIterator, LoadError, angstrom
 
-__all__ = []
+__all__ = ()
 
 
 PATTERNS = ["*.dat"]

iodata/formats/gaussianinput.py

@@ -24,7 +24,7 @@
 from ..periodic import sym2num
 from ..utils import LineIterator, LoadError, angstrom
 
-__all__ = []
+__all__ = ()
 
 
 PATTERNS = ["*.com", "*.gjf"]

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"]

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"]

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"]

iodata/formats/locpot.py

@@ -29,7 +29,7 @@
 from ..utils import LineIterator, electronvolt
 from .chgcar import _load_vasp_grid
 
-__all__ = []
+__all__ = ()
 
 
 PATTERNS = ["LOCPOT*"]

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"]

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"]

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"]

iodata/formats/mwfn.py

@@ -26,7 +26,7 @@
 from ..orbitals import MolecularOrbitals
 from ..utils import LineIterator, LoadError, angstrom
 
-__all__ = []
+__all__ = ()
 
 
 PATTERNS = ["*.mwfn"]

iodata/formats/orcalog.py

@@ -26,7 +26,7 @@
 from ..docstrings import document_load_one
 from ..utils import LineIterator
 
-__all__ = []
+__all__ = ()
 
 
 PATTERNS = ["*.out"]

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"]

iodata/formats/poscar.py

@@ -32,7 +32,7 @@
 from ..utils import LineIterator, angstrom
 from .chgcar import _load_vasp_header
 
-__all__ = []
+__all__ = ()
 
 
 PATTERNS = ["POSCAR*"]

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"]
 

iodata/formats/sdf.py

@@ -44,7 +44,7 @@
 from ..periodic import num2sym, sym2num
 from ..utils import LineIterator, LoadError, angstrom
 
-__all__ = []
+__all__ = ()
 
 
 PATTERNS = ["*.sdf"]

iodata/formats/wfn.py

@@ -41,7 +41,7 @@
 from ..prepare import prepare_unrestricted_aminusb
 from ..utils import LineIterator, LoadError, PrepareDumpError
 
-__all__ = []
+__all__ = ()
 
 
 PATTERNS = ["*.wfn"]

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"]
 

iodata/formats/xyz.py

@@ -68,7 +68,7 @@
 from ..periodic import num2sym, sym2num
 from ..utils import LineIterator, angstrom
 
-__all__ = []
+__all__ = ()
 
 
 PATTERNS = ["*.xyz"]

iodata/inputs/common.py

@@ -25,7 +25,7 @@
 
 from ..iodata import IOData
 
-__all__ = ["write_input_base"]
+__all__ = ("write_input_base",)
 
 
 def write_input_base(

iodata/inputs/gaussian.py

@@ -26,7 +26,7 @@
 from ..utils import angstrom
 from .common import write_input_base
 
-__all__ = []
+__all__ = ()
 
 
 default_template = """\

iodata/inputs/orca.py

@@ -26,7 +26,7 @@
 from ..utils import angstrom
 from .common import write_input_base
 
-__all__ = []
+__all__ = ()
 
 
 default_template = """\

iodata/iodata.py

@@ -29,7 +29,7 @@
 from .orbitals import MolecularOrbitals
 from .utils import Cube
 
-__all__ = ["IOData"]
+__all__ = ("IOData",)
 
 
 @attrs.define

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]]:

iodata/overlap_cartpure.py

@@ -28,7 +28,7 @@
 
 import numpy as np
 
-__all__ = ["tfs"]
+__all__ = ("tfs",)
 
 # fmt: off
 tf0 = np.array([

iodata/periodic.py

@@ -18,7 +18,7 @@
 # --
 """Periodic table module."""
 
-__all__ = ["num2sym", "sym2num"]
+__all__ = ("num2sym", "sym2num")
 
 
 num2sym: dict[int, str] = {

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):