py311-qcengine

0.30.0_4

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

Origin: science/py-qcengine

Category: science

Size: 4.49MiB

License: BSD3CLAUSE

Maintainer: yuri@FreeBSD.org

Dependencies: 6 packages

Required by: 2 packages

Website: github.com/MolSSI/QCEngine

$pkg install py311-qcengine

Dependencies (6)

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

Required By (2 packages)

psi4 py311-optking

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