py311-qcelemental
0.29.0_1Essentials for quantum chemistry
QCElemental is a resource module for quantum chemistry containing physical constants and periodic table data from NIST and molecule handlers. Periodic Table and Physical Constants data are pulled from NIST srd144 and srd121, respectively (details) in a renewable manner (class around NIST-published JSON file). This project also contains a generator, validator, and translator for Molecule QCSchema.
Origin: science/py-qcelemental
Category: science
Size: 5.10MiB
License: BSD3CLAUSE
Maintainer: yuri@FreeBSD.org
Dependencies: 10 packages
Required by: 3 packages
Website: github.com/MolSSI/QCElemental
$
pkg install py311-qcelementalDependencies (10)
Required By (3 packages)
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