MolSym

Documentation	CI	Coverage

A python package for handling molecular symmetry.

Capabilities

Point group detection
Symmetry element generation
Character table generation
SALC generation for atomic basis functions, internal coordinates, and cartesian coordinates

Name		Name	Last commit message	Last commit date
Latest commit History 110 Commits
.github/workflows		.github/workflows
docs		docs
molsym		molsym
test		test
.gitignore		.gitignore
LICENSE.txt		LICENSE.txt
PsiCon_2023.ipynb		PsiCon_2023.ipynb
README.md		README.md
acetylene.xyz		acetylene.xyz
base.yaml		base.yaml
input.py		input.py
molsym.png		molsym.png
nate.xyz		nate.xyz
nate_sand.py		nate_sand.py
pyproject.toml		pyproject.toml
requirements.txt		requirements.txt
sandbox.prof		sandbox.prof
sandbox.py		sandbox.py