GitHub - digital-chemistry-laboratory/polanyi: Transition state optimization with force fields in Python.

digital-chemistry-laboratory / polanyi Public

Transition state optimization with force fields in Python.

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Name		Name	Last commit message	Last commit date
Latest commit History 13 Commits
polanyi		polanyi
tests		tests
.coveragerc		.coveragerc
.flake8		.flake8
.gitignore		.gitignore
.isort.cfg		.isort.cfg
.rstcheck.cfg		.rstcheck.cfg
environment-dev.yml		environment-dev.yml
environment.yml		environment.yml
mypy.ini		mypy.ini
noxfile.py		noxfile.py
pyproject.toml		pyproject.toml
requirements-dev.txt		requirements-dev.txt
requirements.txt		requirements.txt
setup.py		setup.py