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SAPT energy calculator built using MDAnalysis and Psi4

GPL-3.0 license

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Name		Name	Last commit message	Last commit date
Latest commit History 122 Commits
.github		.github
devtools		devtools
docs		docs
mdsapt		mdsapt
scripts		scripts
.codecov.yml		.codecov.yml
.gitignore		.gitignore
.lgtm.yml		.lgtm.yml
CODE_OF_CONDUCT.md		CODE_OF_CONDUCT.md
LICENSE		LICENSE
MANIFEST.in		MANIFEST.in
README.md		README.md
_version.py		_version.py
mdsapt_env.yaml		mdsapt_env.yaml
readthedocs.yml		readthedocs.yml
setup.cfg		setup.cfg
setup.py		setup.py
versioneer.py		versioneer.py

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MDSAPT

SAPT Calculations for MDAnalysis

An MDA-kit for calculating quantum interaction energies in psi4.

Copyright

Copyright (c) 2021, ALescoulie

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.6.

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SAPT energy calculator built using MDAnalysis and Psi4

GPL-3.0 license

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