svn commit: r497391 - in head/science: . py-qcelemental

[Yuri Victorovich]

Author: yuri
Date: Sun Mar 31 08:12:37 2019
New Revision: 497391
URL: https://svnweb.freebsd.org/changeset/ports/497391

Log:
  New port: science/py-qcelemental: Essentials for quantum chemistry

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

Modified: head/science/Makefile
==============================================================================
--- head/science/Makefile	Sun Mar 31 08:01:23 2019	(r497390)
+++ head/science/Makefile	Sun Mar 31 08:12:37 2019	(r497391)
@@ -255,6 +255,7 @@
     SUBDIR += py-pysal
     SUBDIR += py-pyteomics
     SUBDIR += py-pyteomics.biolccc
+    SUBDIR += py-qcelemental
     SUBDIR += py-qspin
     SUBDIR += py-quantities
     SUBDIR += py-rmf

Added: head/science/py-qcelemental/Makefile
==============================================================================
--- /dev/null	00:00:00 1970	(empty, because file is newly added)
+++ head/science/py-qcelemental/Makefile	Sun Mar 31 08:12:37 2019	(r497391)
@@ -0,0 +1,24 @@
+# $FreeBSD$
+
+PORTNAME=	qcelemental
+PORTVERSION=	0.3.3
+CATEGORIES=	science python
+MASTER_SITES=	CHEESESHOP
+PKGNAMEPREFIX=	${PYTHON_PKGNAMEPREFIX}
+
+MAINTAINER=	yuri at FreeBSD.org
+COMMENT=	Essentials for quantum chemistry
+
+LICENSE=	BSD3CLAUSE
+LICENSE_FILE=	${WRKSRC}/LICENSE
+
+RUN_DEPENDS=	${PYNUMPY} \
+		${PYTHON_PKGNAMEPREFIX}Pint>0:devel/py-Pint@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}pydantic>=0.20:devel/py-pydantic@${PY_FLAVOR}
+
+USES=		python:3.6+
+USE_PYTHON=	distutils autoplist
+
+NO_ARCH=	yes
+
+.include <bsd.port.mk>

Added: head/science/py-qcelemental/distinfo
==============================================================================
--- /dev/null	00:00:00 1970	(empty, because file is newly added)
+++ head/science/py-qcelemental/distinfo	Sun Mar 31 08:12:37 2019	(r497391)
@@ -0,0 +1,3 @@
+TIMESTAMP = 1554011920
+SHA256 (qcelemental-0.3.3.tar.gz) = c35154ae56d37ee423d47fbe080cbe8c1316b1081971945962257f485db6e9ca
+SIZE (qcelemental-0.3.3.tar.gz) = 142218

Added: head/science/py-qcelemental/pkg-descr
==============================================================================
--- /dev/null	00:00:00 1970	(empty, because file is newly added)
+++ head/science/py-qcelemental/pkg-descr	Sun Mar 31 08:12:37 2019	(r497391)
@@ -0,0 +1,11 @@
+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.
+
+WWW: https://github.com/MolSSI/QCElemental