cdsgroup / qcdb

Databases and Interoperability in Quantum Chemistry

qcdb

Quantum Chemistry Common Driver and Databases

Modules and scripts for managing databases of chemical systems and storing quantum chemical information. Promoting pandas for storage and manipulation of quantum chemical information. Facilitating interoperability among quantum chemistry codes. Closely tied in with the Psi4 project: www.psicode.org and https://github.com/psi4 .

Because one large file is under git lfs control, you may need to issue the following after cloning. Git itself must be >=1.8.5:

conda install git-lfs -c conda-forge
git lfs fetch
git lfs checkout