BSD Ports

science/py-qcengine 0.30.0_2 DragonFly

Quantum chemistry program executor and IO standardizer (QCSchema)

System
DragonFly
Repository
DPorts
Maintainer
[email protected] (as in FreeBSD)
License
BSD3CLAUSE
Categories
python, science
Package size
580.0 KiB, 4601.9 KiB installed

Description

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

In the other systems

SystemPortVersion
DragonFlyscience/py-qcengine0.30.0_2
FreeBSDscience/py-qcengine0.52.0
HardenedBSDscience/py-qcengine0.51.0_1
GhostBSDscience/py-qcengine0.51.0_1

Install

Binary package:

pkg install py311-qcengine

From DPorts:

cd /usr/dports/science/py-qcengine && make install clean

Dependencies

Run dependencies 6
Required by 1