diff options
| author | Yuri Victorovich <yuri@FreeBSD.org> | 2022-12-08 11:08:26 +0000 |
|---|---|---|
| committer | Yuri Victorovich <yuri@FreeBSD.org> | 2022-12-08 11:11:24 +0000 |
| commit | b6381ec4095f08e3e87ba24f6df04ddac9969c53 (patch) | |
| tree | a17f1d8816149f0a915fe53c60a0fcafdc6d4e1b | |
| parent | 4924d81ff4ceacbe57ee0933802f7ca1ceac4e12 (diff) | |
science/py-optking: New port: Python version of the PSI4 geometry optimization program by R.A. King
| -rw-r--r-- | science/Makefile | 1 | ||||
| -rw-r--r-- | science/py-optking/Makefile | 27 | ||||
| -rw-r--r-- | science/py-optking/distinfo | 3 | ||||
| -rw-r--r-- | science/py-optking/pkg-descr | 6 |
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. |