diff options
| author | Yuri Victorovich <yuri@FreeBSD.org> | 2025-01-25 01:37:07 +0000 |
|---|---|---|
| committer | Yuri Victorovich <yuri@FreeBSD.org> | 2025-01-25 01:42:34 +0000 |
| commit | 0813890a4fd637730a0adc0ab1ef0dfbf56fafb9 (patch) | |
| tree | 888247fc9c9ba9be7710ec7661bd30e12d943dfe | |
| parent | fec524cab5d43fec2330b40238eb29bccb74676a (diff) | |
science/py-icet: New port: Pythonic approach to alloy cluster expansions
| -rw-r--r-- | science/Makefile | 1 | ||||
| -rw-r--r-- | science/py-icet/Makefile | 40 | ||||
| -rw-r--r-- | science/py-icet/distinfo | 3 | ||||
| -rw-r--r-- | science/py-icet/pkg-descr | 7 |
4 files changed, 51 insertions, 0 deletions
diff --git a/science/Makefile b/science/Makefile index 922ae5eb1da1..80f95512340d 100644 --- a/science/Makefile +++ b/science/Makefile @@ -352,6 +352,7 @@ SUBDIR += py-h5pyd SUBDIR += py-hiphive SUBDIR += py-hoomd-blue + SUBDIR += py-icet SUBDIR += py-inequality SUBDIR += py-ipygany SUBDIR += py-jupyter_jsmol diff --git a/science/py-icet/Makefile b/science/py-icet/Makefile new file mode 100644 index 000000000000..44a8eb096d13 --- /dev/null +++ b/science/py-icet/Makefile @@ -0,0 +1,40 @@ +PORTNAME= icet +DISTVERSION= 3.0 +CATEGORIES= science # chemistry, physics +#MASTER_SITES= PYPI # no tests +PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Pythonic approach to alloy cluster expansions +WWW= https://icet.materialsmodeling.org \ + https://gitlab.com/materials-modeling/icet + +LICENSE= MPL20 +LICENSE_FILE= ${WRKSRC}/LICENSE + +BUILD_DEPENDS= ${PY_SETUPTOOLS} \ + ${PYTHON_PKGNAMEPREFIX}pybind11>0:devel/py-pybind11@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}wheel>0:devel/py-wheel@${PY_FLAVOR} +RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}ase>0:science/py-ase@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}numba>0:devel/py-numba@${PY_FLAVOR} \ + ${PYNUMPY} \ + ${PYTHON_PKGNAMEPREFIX}pandas>=0.23:math/py-pandas@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}scipy>0:science/py-scipy@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}spglib>=1.12.0:science/py-spglib@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}trainstation>=1.1:science/py-trainstation@${PY_FLAVOR} + +USES= compiler:c++14-lang python +USE_PYTHON= pep517 autoplist pytest + +USE_GITLAB= yes +GL_ACCOUNT= materials-modeling +GL_TAGNAME= 769b5db248baa5146bdb294e963e061cf2dfd228 + +TEST_ENV= ${MAKE_ENV} PYTHONPATH=${STAGEDIR}${PYTHONPREFIX_SITELIBDIR} + +post-install: + @${STRIP_CMD} ${STAGEDIR}${PYTHON_SITELIBDIR}/_icet.cpython-311.so + +# tests fail to run, see https://gitlab.com/materials-modeling/icet/-/issues/623 + +.include <bsd.port.mk> diff --git a/science/py-icet/distinfo b/science/py-icet/distinfo new file mode 100644 index 000000000000..bcff29135073 --- /dev/null +++ b/science/py-icet/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1737766451 +SHA256 (materials-modeling-icet-769b5db248baa5146bdb294e963e061cf2dfd228_GL0.tar.gz) = bec8c2a34bc8343e7e075460964c997228a1a8fe1a12ba449503c7e80b2b653a +SIZE (materials-modeling-icet-769b5db248baa5146bdb294e963e061cf2dfd228_GL0.tar.gz) = 3928095 diff --git a/science/py-icet/pkg-descr b/science/py-icet/pkg-descr new file mode 100644 index 000000000000..12820a501747 --- /dev/null +++ b/science/py-icet/pkg-descr @@ -0,0 +1,7 @@ +icet is a tool for the construction and sampling of alloy cluster expansions. + +icet is written in Python, which allows easy integration with countless +first-principles codes and analysis tools accessible from Python, and allows +for a simple and intuitive user interface. All computationally demanding parts +are, however, written in C++ providing performance while maintaining +portability. |