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science/py-qcmanybody: New port: Many-body expansion tools for quantum chemistry
---
science/Makefile | 1 +
science/py-qcmanybody/Makefile | 27 +++++++++++++++++++++++++++
science/py-qcmanybody/distinfo | 3 +++
science/py-qcmanybody/pkg-descr | 3 +++
4 files changed, 34 insertions(+)
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.
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