py311-qcengine

0.30.0_4science

Quantum chemistry program executor and IO standardizer (QCSchema)

Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry. Currently available compute backends for single results are: * Quantum Chemistry: * Psi4 * AI Evaluation: * TorchANI * Molecular Mechanics: * RDKit

$pkg install py311-qcengine

github.com/MolSSI/QCEngine ↗

Origin

science/py-qcengine

Size

4.49MiB

License

BSD3CLAUSE

Maintainer

yuri@FreeBSD.org

Dependencies

6 packages

Required by

2 packages

Dependencies (6)

python311 py311-qcelemental py311-pyyaml py311-pydantic2 py311-py-cpuinfo py311-psutil

Required By (2)

psi4 py311-optking