Date: Sun, 31 Mar 2019 08:12:37 +0000 (UTC) From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r497391 - in head/science: . py-qcelemental Message-ID: <201903310812.x2V8CbPF095897@repo.freebsd.org>
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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@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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