svn commit: r497392 - in head/science: . py-qcengine

[Yuri Victorovich]

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