science/py-optking: New port: Python version of the PSI4 geometry optimization program by R.A. King

science/Makefile

@@ -361,6 +361,7 @@
     SUBDIR += py-oddt
     SUBDIR += py-openbabel
     SUBDIR += py-openpiv
+    SUBDIR += py-optking
     SUBDIR += py-paida
     SUBDIR += py-paramz
     SUBDIR += py-penaltymodel

science/py-optking/Makefile

@@ -0,0 +1,27 @@
+PORTNAME=	optking
+DISTVERSION=	0.2.1
+CATEGORIES=	science python # chemistry
+PKGNAMEPREFIX=	${PYTHON_PKGNAMEPREFIX}
+
+MAINTAINER=	yuri@FreeBSD.org
+COMMENT=	Python version of the PSI4 geometry optimization program by R.A. King
+WWW=		https://github.com/psi-rking/optking
+
+LICENSE=	BSD3CLAUSE
+LICENSE_FILE=	${WRKSRC}/LICENSE
+
+RUN_DEPENDS=	${PYTHON_PKGNAMEPREFIX}msgpack>=1.0:devel/py-msgpack@${PY_FLAVOR} \
+		${PYNUMPY} \
+		${PYTHON_PKGNAMEPREFIX}qcelemental>=0.20.0:science/py-qcelemental@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}qcengine>=0.20.0:science/py-qcengine@${PY_FLAVOR}
+TEST_DEPENDS=	dftd3:science/dftd3
+
+USES=		python:3.6+
+USE_PYTHON=	distutils autoplist pytest # some tests fail
+
+USE_GITHUB=	yes
+GH_ACCOUNT=	psi-rking
+
+NO_ARCH=	yes
+
+.include <bsd.port.mk>

science/py-optking/distinfo

@@ -0,0 +1,3 @@
+TIMESTAMP = 1670488783
+SHA256 (psi-rking-optking-0.2.1_GH0.tar.gz) = 1076af33946f071edd86baf0d359b153c37bce54b6c143d286ba5559632c50b5
+SIZE (psi-rking-optking-0.2.1_GH0.tar.gz) = 278667

science/py-optking/pkg-descr

@@ -0,0 +1,6 @@
+optking (also known as pyoptking) is a rewrite of the c++ optking module in
+psi4.This rewrite was undertaken to enable future development and for use with
+recent interoperability efforts (e.g. MolSSI QCArchive and QCDB). optking is
+focused on optimization of molecular geometries: finding minima, transition
+states, and reaction paths. Current work is focused especially on expanding
+the reaction path methods.