svn commit: r497392 - in head/science: . py-qcengine
Yuri Victorovich
yuri at FreeBSD.org
Sun Mar 31 08:24:34 UTC 2019
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 at 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
More information about the svn-ports-head
mailing list