diff options
| -rw-r--r-- | science/Makefile | 1 | ||||
| -rw-r--r-- | science/py-pymbd/Makefile | 28 | ||||
| -rw-r--r-- | science/py-pymbd/distinfo | 3 | ||||
| -rw-r--r-- | science/py-pymbd/files/example.py | 6 | ||||
| -rw-r--r-- | science/py-pymbd/pkg-descr | 12 |
5 files changed, 50 insertions, 0 deletions
diff --git a/science/Makefile b/science/Makefile index fefe4450d49d..8cf5f3a1088d 100644 --- a/science/Makefile +++ b/science/Makefile @@ -330,6 +330,7 @@ SUBDIR += py-pygmo2 SUBDIR += py-pyked SUBDIR += py-pymatgen + SUBDIR += py-pymbd SUBDIR += py-pymol SUBDIR += py-pyosf SUBDIR += py-pyprecice diff --git a/science/py-pymbd/Makefile b/science/py-pymbd/Makefile new file mode 100644 index 000000000000..2a3986a4fd7d --- /dev/null +++ b/science/py-pymbd/Makefile @@ -0,0 +1,28 @@ +PORTNAME= pymbd +DISTVERSION= 0.12.5 +CATEGORIES= science # chemistry +MASTER_SITES= https://github.com/libmbd/libmbd/releases/download/${DISTVERSION}/ +PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Many-body dispersion library + +LICENSE= MPL20 +LICENSE_FILE= ${WRKSRC}/LICENSE + +BUILD_DEPENDS= ${PYTHON_PKGNAMEPREFIX}cffi>:devel/py-cffi@${PY_FLAVOR} +LIB_DEPENDS= libmbd.so:science/libmbd +RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}cffi>:devel/py-cffi@${PY_FLAVOR} + +USES= localbase python +USE_PYTHON= distutils autoplist + +TEST_ENV= ${MAKE_ENV} PYTHONPATH=${STAGEDIR}${PYTHONPREFIX_SITELIBDIR} + +post-install: # strip binary + @${STRIP_CMD} ${STAGEDIR}${PYTHON_SITELIBDIR}/${PORTNAME}/_libmbd.abi3.so + +do-test: # also see https://github.com/libmbd/libmbd/issues/44 + @${SETENV} ${TEST_ENV} ${PYTHON_CMD} ${FILESDIR}/example.py + +.include <bsd.port.mk> diff --git a/science/py-pymbd/distinfo b/science/py-pymbd/distinfo new file mode 100644 index 000000000000..30185025db76 --- /dev/null +++ b/science/py-pymbd/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1659547712 +SHA256 (pymbd-0.12.5.tar.gz) = ca13375f8f4051380e7833bd3dd7c03780b3e2064fa96ec0da80b3fd7adfae78 +SIZE (pymbd-0.12.5.tar.gz) = 31229 diff --git a/science/py-pymbd/files/example.py b/science/py-pymbd/files/example.py new file mode 100644 index 000000000000..31037cd7f2ce --- /dev/null +++ b/science/py-pymbd/files/example.py @@ -0,0 +1,6 @@ +from pymbd import mbd_energy_species +from pymbd.fortran import MBDGeom + +energy = mbd_energy_species([(0, 0, 0), (0, 0, 7.5)], ['Ar', 'Ar'], [1, 1], 0.83) + +print("energy="+str(energy)) diff --git a/science/py-pymbd/pkg-descr b/science/py-pymbd/pkg-descr new file mode 100644 index 000000000000..b0ac6664d8fd --- /dev/null +++ b/science/py-pymbd/pkg-descr @@ -0,0 +1,12 @@ +Pymbd is Python bindings for Libmbd. + +Libmbd implements the many-body dispersion (MBD) method in several +programming languages and frameworks: + +The Fortran implementation is the reference, most advanced +implementation, with support for analytical gradients and distributed +parallelism, and additional functionality beyond the MBD method +itself. It provides a low-level and a high-level Fortran API, as well +as a C API. Furthermore, Python bindings to the C API are provided. + +WWW: https://github.com/libmbd/libmbd |