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| author | Yuri Victorovich <yuri@FreeBSD.org> | 2020-09-13 19:55:43 +0000 |
|---|---|---|
| committer | Yuri Victorovich <yuri@FreeBSD.org> | 2020-09-13 19:55:43 +0000 |
| commit | a761803b5abf5cce2434006fb380cfc5b035073f (patch) | |
| tree | 896a15a822df5cdc4444feb82a61dae584b8e001 /science/py-geometric | |
| parent | 29c954ead6d0808259223d2ec6b2a683c324683a (diff) | |
| download | ports-a761803b5abf5cce2434006fb380cfc5b035073f.tar.gz ports-a761803b5abf5cce2434006fb380cfc5b035073f.zip | |
New port: science/py-geometric: Geometry optimization for quantum chemistry
Notes
Notes:
svn path=/head/; revision=548571
Diffstat (limited to 'science/py-geometric')
| -rw-r--r-- | science/py-geometric/Makefile | 23 | ||||
| -rw-r--r-- | science/py-geometric/distinfo | 3 | ||||
| -rw-r--r-- | science/py-geometric/pkg-descr | 9 |
3 files changed, 35 insertions, 0 deletions
diff --git a/science/py-geometric/Makefile b/science/py-geometric/Makefile new file mode 100644 index 000000000000..52ddea5dc2c9 --- /dev/null +++ b/science/py-geometric/Makefile @@ -0,0 +1,23 @@ +# $FreeBSD$ + +PORTNAME= geometric +DISTVERSION= 0.9.7.2 +CATEGORIES= science python # chemistry +MASTER_SITES= CHEESESHOP +PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Geometry optimization for quantum chemistry + +LICENSE= BSD3CLAUSE + +RUN_DEPENDS= ${PYNUMPY} \ + ${PYTHON_PKGNAMEPREFIX}networkx>0:math/py-networkx@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}six>0:devel/py-six@${PY_FLAVOR} + +USES= python +USE_PYTHON= distutils concurrent autoplist + +NO_ARCH= yes + +.include <bsd.port.mk> diff --git a/science/py-geometric/distinfo b/science/py-geometric/distinfo new file mode 100644 index 000000000000..dd5497438db6 --- /dev/null +++ b/science/py-geometric/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1600026514 +SHA256 (geometric-0.9.7.2.tar.gz) = 6f69c8c31a188730e2b0f297aa17c66b2518b32c270bda29b6d62cbbffee3bdd +SIZE (geometric-0.9.7.2.tar.gz) = 183455 diff --git a/science/py-geometric/pkg-descr b/science/py-geometric/pkg-descr new file mode 100644 index 000000000000..028fdd6ac8af --- /dev/null +++ b/science/py-geometric/pkg-descr @@ -0,0 +1,9 @@ +This is a geometry optimization code for molecular structures. The code works +by calling external software for the energy and gradient through wrapper +functions. Q-Chem, TeraChem, Psi4, Molpro, and Gaussian 09/16 are supported +quantum chemistry codes through the command line interface. The PySCF and +QCArchive packages also provide interfaces to geomeTRIC for optimization. +MM optimizations using OpenMM and Gromacs are also supported through the +command line interface. + +WWW: https://github.com/leeping/geomeTRIC |