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
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Updated to qcio 0.10.1 which uses Structure instead of Molecule. tmpd… #35
…ir context manager accepts a new argument that prevents it from creating directories if the adapter does not use file inputs or outputs.