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The Simple Python Computational Chemistry Interface (SPyCCI) provides a simple interface to run calculation and analysis using a wide range of computational chemistry softwares.

hbar-team.github.io/SPyCCI/

GPL-3.0 license

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Name		Name	Last commit message	Last commit date
Latest commit History 535 Commits
.github/workflows		.github/workflows
compechem		compechem
docs		docs
tests		tests
validation		validation
.gitignore		.gitignore
LICENSE		LICENSE
README.md		README.md
bld.dat		bld.dat
build.sh		build.sh
meta.yaml		meta.yaml
pyproject.toml		pyproject.toml
requirements.txt		requirements.txt
requirements_dev.txt		requirements_dev.txt
setup.cfg		setup.cfg
setup.py		setup.py
tox.ini		tox.ini

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GES-comp-echem

The GES-comp-echem library is a simple interface for carrying out computational chemistry calculations with a number of computational chemistry programs.

The documentation of the library can be found here.

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The Simple Python Computational Chemistry Interface (SPyCCI) provides a simple interface to run calculation and analysis using a wide range of computational chemistry softwares.

hbar-team.github.io/SPyCCI/

computational-chemistry packmol dftbplus orca-quantum-chemistry xtb dft-calculations vmd-scripting

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GPL-3.0 license

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