.gitignore
.readthedocs.yaml
LICENSE.txt
PsiCon_2023.ipynb
README.md
base.yaml
environment.yml
molsym.png
molsym_logo_v3.svg
pyproject.toml
requirements.txt
.github/workflows/build-dist.yaml
.github/workflows/publish.yaml
.github/workflows/workflow.yml
MolSym.egg-info/PKG-INFO
MolSym.egg-info/SOURCES.txt
MolSym.egg-info/dependency_links.txt
MolSym.egg-info/requires.txt
MolSym.egg-info/scm_file_list.json
MolSym.egg-info/scm_version.json
MolSym.egg-info/top_level.txt
docs/Makefile
docs/api.rst
docs/conf.py
docs/index.md
docs/index.rst
docs/make.bat
docs/requirements.txt
docs/usage.rst
docs/SI/MolSym_HF.pdf
docs/SI/irrep_mats_SI.pdf
docs/_templates/class.rst
docs/generated/molsym.molecule.rst
docs/generated/molsym.pgdetect.flowchart.rst
docs/generated/molsym.pgdetect.flowchart_helper.rst
docs/generated/molsym.pgdetect.rst
docs/generated/molsym.rst
docs/generated/molsym.salcs.axial_vector_functions.rst
docs/generated/molsym.salcs.cartesian_coordinates.rst
docs/generated/molsym.salcs.function_set.rst
docs/generated/molsym.salcs.internal_coordinates.rst
docs/generated/molsym.salcs.linear_functions.rst
docs/generated/molsym.salcs.polynomial_functions.rst
docs/generated/molsym.salcs.projection_op.rst
docs/generated/molsym.salcs.rst
docs/generated/molsym.salcs.salc.rst
docs/generated/molsym.salcs.salc_tools.rst
docs/generated/molsym.salcs.spherical_harmonics.rst
docs/generated/molsym.symmetrize.rst
docs/generated/molsym.symtext.Ih_irrep_mats.rst
docs/generated/molsym.symtext.character_table.rst
docs/generated/molsym.symtext.general_irrep_mats.rst
docs/generated/molsym.symtext.goat.rst
docs/generated/molsym.symtext.irrep_mats.rst
docs/generated/molsym.symtext.linear_helper.rst
docs/generated/molsym.symtext.multiplication_table.rst
docs/generated/molsym.symtext.point_group.rst
docs/generated/molsym.symtext.rst
docs/generated/molsym.symtext.symel.rst
docs/generated/molsym.symtext.symtext.rst
docs/generated/molsym.symtext.symtext_helper.rst
docs/generated/molsym.symtools.rst
molsym/__init__.py
molsym/molecule.py
molsym/symmetrize.py
molsym/symtools.py
molsym/pgdetect/__init__.py
molsym/pgdetect/flowchart.py
molsym/pgdetect/flowchart_helper.py
molsym/salcs/__init__.py
molsym/salcs/axial_vector_functions.py
molsym/salcs/cartesian_coordinates.py
molsym/salcs/function_set.py
molsym/salcs/internal_coordinates.py
molsym/salcs/linear_functions.py
molsym/salcs/polynomial_functions.py
molsym/salcs/projection_op.py
molsym/salcs/salc.py
molsym/salcs/salc_tools.py
molsym/salcs/spherical_harmonics.py
molsym/symtext/Ih_irrep_mats.py
molsym/symtext/__init__.py
molsym/symtext/character_table.py
molsym/symtext/general_irrep_mats.py
molsym/symtext/goat.py
molsym/symtext/irrep_mats.py
molsym/symtext/linear_helper.py
molsym/symtext/multiplication_table.py
molsym/symtext/point_group.py
molsym/symtext/symel.py
molsym/symtext/symtext.py
molsym/symtext/symtext_helper.py
test/__init__.py
test/conftest.py
test/dont_character_tables.py
test/dont_irrep_mats.py
test/dont_symels.py
test/test_axial_vector_functions.py
test/test_find_pg.py
test/test_ics.py
test/test_molecule.py
test/test_new_generator.py
test/test_old_bugs.py
test/test_polynomial_functions.py
test/test_projection_op.py
test/test_psi4_pgbits.py
test/test_salc_tools.py
test/test_symtext.py
test/pgs/Cn.py
test/pgs/Cnh.py
test/pgs/Cnv.py
test/pgs/Cubic.py
test/pgs/Dn.py
test/pgs/Dnd.py
test/pgs/Dnh.py
test/pgs/Sn.py
test/point_group_bits/f1.xyz
test/point_group_bits/f2.xyz
test/point_group_bits/f3.xyz
test/point_group_bits/f4.xyz
test/point_group_bits/f5.xyz
test/point_group_bits/f6.xyz
test/point_group_bits/sources.txt
test/sxyz/C1.xyz
test/sxyz/C2.xyz
test/sxyz/C2h.xyz
test/sxyz/C2v.xyz
test/sxyz/C3.xyz
test/sxyz/C3h.xyz
test/sxyz/C3v.xyz
test/sxyz/Ci.xyz
test/sxyz/Cinfv.xyz
test/sxyz/Cs.xyz
test/sxyz/Cs_nonplanar.xyz
test/sxyz/D100h.xyz
test/sxyz/D12h.xyz
test/sxyz/D2.xyz
test/sxyz/D2d.xyz
test/sxyz/D3.xyz
test/sxyz/D3h.xyz
test/sxyz/D4d.xyz
test/sxyz/D4h.xyz
test/sxyz/D5h.xyz
test/sxyz/D6h.xyz
test/sxyz/Dinfh.xyz
test/sxyz/S4.xyz
test/sxyz/Td.xyz
test/sxyz/Th.xyz
test/sxyz/benzene.xyz
test/sxyz/cube.xyz
test/sxyz/cyclopropane.xyz
test/sxyz/dodecahedron.xyz
test/sxyz/ethylene.xyz
test/sxyz/icosahedron.xyz
test/sxyz/line.xyz
test/sxyz/octahedron.xyz
test/sxyz/squareprism.xyz
test/xyz/C1.xyz
test/xyz/C60.xyz
test/xyz/acetic_acid.xyz
test/xyz/ammonia.xyz
test/xyz/benzene.xyz
test/xyz/ethanol.xyz
test/xyz/formaldehyde.xyz
test/xyz/glycine.xyz
test/xyz/methane.xyz
test/xyz/methanol.xyz
test/xyz/nitrogen.xyz
test/xyz/water.xyz