Date: Sun, 31 Mar 2019 08:24:32 +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: r497392 - in head/science: . py-qcengine Message-ID: <201903310824.x2V8OWtY001345@repo.freebsd.org>
next in thread | raw e-mail | index | archive | help
Author: yuri Date: Sun Mar 31 08:24:32 2019 New Revision: 497392 URL: https://svnweb.freebsd.org/changeset/ports/497392 Log: New port: science/py-qcengine: Quantum chemistry program executor and IO standardizer (QCSchema) Added: head/science/py-qcengine/ head/science/py-qcengine/Makefile (contents, props changed) head/science/py-qcengine/distinfo (contents, props changed) head/science/py-qcengine/pkg-descr (contents, props changed) Modified: head/science/Makefile Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Sun Mar 31 08:12:37 2019 (r497391) +++ head/science/Makefile Sun Mar 31 08:24:32 2019 (r497392) @@ -256,6 +256,7 @@ SUBDIR += py-pyteomics SUBDIR += py-pyteomics.biolccc SUBDIR += py-qcelemental + SUBDIR += py-qcengine SUBDIR += py-qspin SUBDIR += py-quantities SUBDIR += py-rmf Added: head/science/py-qcengine/Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/py-qcengine/Makefile Sun Mar 31 08:24:32 2019 (r497392) @@ -0,0 +1,26 @@ +# $FreeBSD$ + +PORTNAME= qcengine +PORTVERSION= 0.6.4 +CATEGORIES= science python +MASTER_SITES= CHEESESHOP +PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Quantum chemistry program executor and IO standardizer (QCSchema) + +LICENSE= BSD3CLAUSE +LICENSE_FILE= ${WRKSRC}/LICENSE + +RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}py-cpuinfo>0:sysutils/py-cpuinfo@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}psutil>0:sysutils/py-psutil@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}pydantic>=0.18.0:devel/py-pydantic@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}qcelemental>=0.3.0:science/py-qcelemental@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}yaml>0:devel/py-yaml@${PY_FLAVOR} + +USES= python:3.6+ +USE_PYTHON= distutils concurrent autoplist + +NO_ARCH= yes + +.include <bsd.port.mk> Added: head/science/py-qcengine/distinfo ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/py-qcengine/distinfo Sun Mar 31 08:24:32 2019 (r497392) @@ -0,0 +1,3 @@ +TIMESTAMP = 1554011813 +SHA256 (qcengine-0.6.4.tar.gz) = c26051ce31bf2390c1be4823c03f27a93030dc2e7843c46cfee53854d16b0ba9 +SIZE (qcengine-0.6.4.tar.gz) = 65921 Added: head/science/py-qcengine/pkg-descr ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/py-qcengine/pkg-descr Sun Mar 31 08:24:32 2019 (r497392) @@ -0,0 +1,12 @@ +Quantum chemistry program executor and IO standardizer (QCSchema) for quantum +chemistry. + +Currently available compute backends for single results are: +* Quantum Chemistry: + * Psi4 +* AI Evaluation: + * TorchANI +* Molecular Mechanics: + * RDKit + +WWW: https://github.com/MolSSI/QCEngine
Want to link to this message? Use this URL: <https://mail-archive.FreeBSD.org/cgi/mid.cgi?201903310824.x2V8OWtY001345>