svn commit: r497391 - in head/science: . py-qcelemental
Yuri Victorovich
yuri at FreeBSD.org
Sun Mar 31 08:12:39 UTC 2019
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
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