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| author | Yuri Victorovich <yuri@FreeBSD.org> | 2026-04-21 04:20:25 +0000 |
|---|---|---|
| committer | Yuri Victorovich <yuri@FreeBSD.org> | 2026-04-21 04:20:25 +0000 |
| commit | 2f65a9491edbce6c36f1636b476de92461d70b09 (patch) | |
| tree | 6dd5e14ca9752793c2c05d378e706bc042c22c31 | |
| parent | e9f6d059c34d725c7e60cf8c1af34095aa2d86d5 (diff) | |
science/py-qcmanybody: New port: Many-body expansion tools for quantum chemistry
| -rw-r--r-- | science/Makefile | 1 | ||||
| -rw-r--r-- | science/py-qcmanybody/Makefile | 27 | ||||
| -rw-r--r-- | science/py-qcmanybody/distinfo | 3 | ||||
| -rw-r--r-- | science/py-qcmanybody/pkg-descr | 3 |
4 files changed, 34 insertions, 0 deletions
diff --git a/science/Makefile b/science/Makefile index 98911db6b1b1..b7bd1d858b85 100644 --- a/science/Makefile +++ b/science/Makefile @@ -423,6 +423,7 @@ SUBDIR += py-pyteomics SUBDIR += py-qcelemental SUBDIR += py-qcengine + SUBDIR += py-qcmanybody SUBDIR += py-qiskit SUBDIR += py-qspin SUBDIR += py-quantities diff --git a/science/py-qcmanybody/Makefile b/science/py-qcmanybody/Makefile new file mode 100644 index 000000000000..d15b7d7146ec --- /dev/null +++ b/science/py-qcmanybody/Makefile @@ -0,0 +1,27 @@ +PORTNAME= qcmanybody +DISTVERSION= 0.5.1 +CATEGORIES= science python +MASTER_SITES= PYPI +PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Many-body expansion tools for quantum chemistry +WWW= https://github.com/MolSSI/QCManyBody + +LICENSE= BSD3CLAUSE + +BUILD_DEPENDS= ${PYTHON_PKGNAMEPREFIX}setuptools>0:devel/py-setuptools@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}setuptools-scm>=8.0:devel/py-setuptools-scm@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}wheel>0:devel/py-wheel@${PY_FLAVOR} +RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}numpy1>=1.16:math/py-numpy1@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}pydantic2>=1.10.17:devel/py-pydantic2@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}qcelemental>=0.28.0:science/py-qcelemental@${PY_FLAVOR} + +USES= python +USE_PYTHON= pep517 autoplist pytest + +NO_ARCH= yes + +# tests as of 0.5.1: 235 passed, 294 skipped, 3 warnings in 94.49s (0:01:34) + +.include <bsd.port.mk> diff --git a/science/py-qcmanybody/distinfo b/science/py-qcmanybody/distinfo new file mode 100644 index 000000000000..6f0b986b5280 --- /dev/null +++ b/science/py-qcmanybody/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1776737966 +SHA256 (qcmanybody-0.5.1.tar.gz) = 597b548f5267cdb584b7ce02a01b5ba26d40c1d8e3f6c62b2b01e4948d253ca0 +SIZE (qcmanybody-0.5.1.tar.gz) = 975601 diff --git a/science/py-qcmanybody/pkg-descr b/science/py-qcmanybody/pkg-descr new file mode 100644 index 000000000000..f3234ee80ae2 --- /dev/null +++ b/science/py-qcmanybody/pkg-descr @@ -0,0 +1,3 @@ +QCManyBody provides tools for the many-body expansion and related methods +used in quantum chemistry, including BIM and MBE schemes for molecular +clusters. |