GES-comp-echem

Warning

As of October 6^th 2023, the library development is discontinued.

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.

Credits

Code architecture and idea: Mattia F. Palermo (2021-2023)
Core developer: Luca Babetto (2021-2023)
Developer: Pierpaolo Pravatto (2022-2023)

Name		Name	Last commit message	Last commit date
Latest commit History 559 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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