A package for operating Quantum Chemistry programs using qcio standardized data structures. Compatible with TeraChem, psi4, QChem, NWChem, ORCA, Molpro, geomeTRIC and many more.
MIT License
3
stars
3
forks
source link
Fixed extras specification for qcengine, qcelemental, and geometric i… #7
…n pyproject.toml. Bumped verison. Updated CHANGELOG.