{"added":null,"apiVersion":1,"behindSince":"2026-07-24","buildDepends":[],"categories":["python","science"],"comment":"Essentials for quantum chemistry","compare":null,"dependentCount":null,"description":"QCElemental is a resource module for quantum chemistry containing physical\nconstants and periodic table data from NIST and molecule handlers.\n\nPeriodic Table and Physical Constants data are pulled from NIST srd144 and\nsrd121, respectively (details) in a renewable manner (class around\nNIST-published JSON file).\n\nThis project also contains a generator, validator, and translator for Molecule\nQCSchema.","flavors":[],"html":"https://daemonports.org/dragonfly/science/py-qcelemental/","kind":"port","lastUpdate":null,"license":["BSD3CLAUSE"],"maintainer":"yuri@FreeBSD.org","name":"py311-qcelemental","newest":false,"newestVersion":"0.51.2","noVulnData":false,"origin":"science/py-qcelemental","otherSystems":[{"maintainer":"yuri@FreeBSD.org","newest":true,"origin":"science/py-qcelemental","path":"/science/py-qcelemental/","system":"FreeBSD","updated":"2026-10-11","version":"0.51.2"},{"behindSince":"2026-10-11","maintainer":"yuri@FreeBSD.org","noVulnData":true,"origin":"science/py-qcelemental","path":"","system":"HardenedBSD","version":"0.51.1"},{"behindSince":"2026-10-11","maintainer":"yuri@FreeBSD.org","noVulnData":true,"origin":"science/py-qcelemental","path":"","system":"GhostBSD","version":"0.51.1"}],"packages":null,"pkgName":"py311-qcelemental-0.28.0","related":null,"repository":"DPorts","requiredBy":["science/py-optking","science/py-qcengine"],"requiredByCount":2,"runDepends":["devel/py-ipykernel","devel/py-pint","devel/py-pydantic2","lang/python311","math/py-networkx","math/py-numpy","science/py-nglview","science/py-scipy"],"status":null,"system":"dragonfly","systemLabel":"DragonFly","version":"0.28.0","versions":null,"vulnerabilities":null,"www":"https://github.com/MolSSI/QCElemental"}