science/py-optking: New port: Python version of the PSI4 geometry optimization program by R.A. King
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SUBDIR += py-oddt
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SUBDIR += py-oddt
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SUBDIR += py-openbabel
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SUBDIR += py-openbabel
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SUBDIR += py-openpiv
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SUBDIR += py-openpiv
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SUBDIR += py-optking
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SUBDIR += py-paida
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SUBDIR += py-paida
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SUBDIR += py-paramz
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SUBDIR += py-paramz
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SUBDIR += py-penaltymodel
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SUBDIR += py-penaltymodel
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science/py-optking/Makefile
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science/py-optking/Makefile
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PORTNAME= optking
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DISTVERSION= 0.2.1
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CATEGORIES= science python # chemistry
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PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX}
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MAINTAINER= yuri@FreeBSD.org
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COMMENT= Python version of the PSI4 geometry optimization program by R.A. King
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WWW= https://github.com/psi-rking/optking
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LICENSE= BSD3CLAUSE
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LICENSE_FILE= ${WRKSRC}/LICENSE
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RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}msgpack>=1.0:devel/py-msgpack@${PY_FLAVOR} \
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${PYNUMPY} \
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${PYTHON_PKGNAMEPREFIX}qcelemental>=0.20.0:science/py-qcelemental@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}qcengine>=0.20.0:science/py-qcengine@${PY_FLAVOR}
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TEST_DEPENDS= dftd3:science/dftd3
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USES= python:3.6+
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USE_PYTHON= distutils autoplist pytest # some tests fail
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USE_GITHUB= yes
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GH_ACCOUNT= psi-rking
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NO_ARCH= yes
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.include <bsd.port.mk>
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science/py-optking/distinfo
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science/py-optking/distinfo
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TIMESTAMP = 1670488783
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SHA256 (psi-rking-optking-0.2.1_GH0.tar.gz) = 1076af33946f071edd86baf0d359b153c37bce54b6c143d286ba5559632c50b5
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SIZE (psi-rking-optking-0.2.1_GH0.tar.gz) = 278667
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science/py-optking/pkg-descr
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science/py-optking/pkg-descr
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optking (also known as pyoptking) is a rewrite of the c++ optking module in
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psi4.This rewrite was undertaken to enable future development and for use with
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recent interoperability efforts (e.g. MolSSI QCArchive and QCDB). optking is
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focused on optimization of molecular geometries: finding minima, transition
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states, and reaction paths. Current work is focused especially on expanding
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the reaction path methods.
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