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authorYuri Victorovich <yuri@FreeBSD.org>2022-12-08 11:08:26 +0000
committerYuri Victorovich <yuri@FreeBSD.org>2022-12-08 11:11:24 +0000
commitb6381ec4095f08e3e87ba24f6df04ddac9969c53 (patch)
treea17f1d8816149f0a915fe53c60a0fcafdc6d4e1b
parent4924d81ff4ceacbe57ee0933802f7ca1ceac4e12 (diff)
downloadports-b6381ec4095f08e3e87ba24f6df04ddac9969c53.tar.gz
ports-b6381ec4095f08e3e87ba24f6df04ddac9969c53.zip
science/py-optking: New port: Python version of the PSI4 geometry optimization program by R.A. King
-rw-r--r--science/Makefile1
-rw-r--r--science/py-optking/Makefile27
-rw-r--r--science/py-optking/distinfo3
-rw-r--r--science/py-optking/pkg-descr6
4 files changed, 37 insertions, 0 deletions
diff --git a/science/Makefile b/science/Makefile
index 7e79d121dffb..c06712b45327 100644
--- a/science/Makefile
+++ b/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
diff --git a/science/py-optking/Makefile b/science/py-optking/Makefile
new file mode 100644
index 000000000000..0a5c2740691b
--- /dev/null
+++ b/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>
diff --git a/science/py-optking/distinfo b/science/py-optking/distinfo
new file mode 100644
index 000000000000..930a7ce1ed42
--- /dev/null
+++ b/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
diff --git a/science/py-optking/pkg-descr b/science/py-optking/pkg-descr
new file mode 100644
index 000000000000..93481046f101
--- /dev/null
+++ b/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.