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New port: science/py-qcengine: Quantum chemistry program executor and IO standardizer (QCSchema)

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This commit is contained in:
Yuri Victorovich 2019-03-31 08:24:32 +00:00
parent 2132087e0d
commit 95280d7fe2
Notes: svn2git 2021-03-31 03:12:20 +00:00 
svn path=/head/; revision=497392
4 changed files with 42 additions and 0 deletions
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1
science/Makefile
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@ -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

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science/py-qcengine/Makefile Normal file
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@ -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>

3
science/py-qcengine/distinfo Normal file
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TIMESTAMP = 1554011813
SHA256 (qcengine-0.6.4.tar.gz) = c26051ce31bf2390c1be4823c03f27a93030dc2e7843c46cfee53854d16b0ba9
SIZE (qcengine-0.6.4.tar.gz) = 65921

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science/py-qcengine/pkg-descr Normal file
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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