svn commit: r548571 - in head/science: . py-geometric

[Yuri Victorovich]

Author: yuri
Date: Sun Sep 13 19:55:43 2020
New Revision: 548571
URL: https://svnweb.freebsd.org/changeset/ports/548571

Log:
  New port: science/py-geometric: Geometry optimization for quantum chemistry

Added:
  head/science/py-geometric/
  head/science/py-geometric/Makefile   (contents, props changed)
  head/science/py-geometric/distinfo   (contents, props changed)
  head/science/py-geometric/pkg-descr   (contents, props changed)
Modified:
  head/science/Makefile

Modified: head/science/Makefile
==============================================================================
--- head/science/Makefile	Sun Sep 13 19:54:54 2020	(r548570)
+++ head/science/Makefile	Sun Sep 13 19:55:43 2020	(r548571)
@@ -236,6 +236,7 @@
     SUBDIR += py-geolinks
     SUBDIR += py-geomet
     SUBDIR += py-geometer
+    SUBDIR += py-geometric
     SUBDIR += py-gpaw
     SUBDIR += py-gsd
     SUBDIR += py-h5json

Added: head/science/py-geometric/Makefile
==============================================================================
--- /dev/null	00:00:00 1970	(empty, because file is newly added)
+++ head/science/py-geometric/Makefile	Sun Sep 13 19:55:43 2020	(r548571)
@@ -0,0 +1,23 @@
+# $FreeBSD$
+
+PORTNAME=	geometric
+DISTVERSION=	0.9.7.2
+CATEGORIES=	science python # chemistry
+MASTER_SITES=	CHEESESHOP
+PKGNAMEPREFIX=	${PYTHON_PKGNAMEPREFIX}
+
+MAINTAINER=	yuri at 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>

Added: head/science/py-geometric/distinfo
==============================================================================
--- /dev/null	00:00:00 1970	(empty, because file is newly added)
+++ head/science/py-geometric/distinfo	Sun Sep 13 19:55:43 2020	(r548571)
@@ -0,0 +1,3 @@
+TIMESTAMP = 1600026514
+SHA256 (geometric-0.9.7.2.tar.gz) = 6f69c8c31a188730e2b0f297aa17c66b2518b32c270bda29b6d62cbbffee3bdd
+SIZE (geometric-0.9.7.2.tar.gz) = 183455

Added: head/science/py-geometric/pkg-descr
==============================================================================
--- /dev/null	00:00:00 1970	(empty, because file is newly added)
+++ head/science/py-geometric/pkg-descr	Sun Sep 13 19:55:43 2020	(r548571)
@@ -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