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science/py-icet: New port: Pythonic approach to alloy cluster expansions

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Yuri Victorovich 2025-01-24 17:37:07 -08:00
parent fec524cab5
commit 0813890a4f
4 changed files with 51 additions and 0 deletions
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1
science/Makefile
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@ -352,6 +352,7 @@
SUBDIR += py-h5pyd SUBDIR += py-h5pyd
SUBDIR += py-hiphive SUBDIR += py-hiphive
SUBDIR += py-hoomd-blue SUBDIR += py-hoomd-blue
SUBDIR += py-icet
SUBDIR += py-inequality SUBDIR += py-inequality
SUBDIR += py-ipygany SUBDIR += py-ipygany
SUBDIR += py-jupyter_jsmol SUBDIR += py-jupyter_jsmol

40
science/py-icet/Makefile Normal file
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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>

3
science/py-icet/distinfo Normal file
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TIMESTAMP = 1737766451
SHA256 (materials-modeling-icet-769b5db248baa5146bdb294e963e061cf2dfd228_GL0.tar.gz) = bec8c2a34bc8343e7e075460964c997228a1a8fe1a12ba449503c7e80b2b653a
SIZE (materials-modeling-icet-769b5db248baa5146bdb294e963e061cf2dfd228_GL0.tar.gz) = 3928095

7
science/py-icet/pkg-descr Normal file
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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.