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Commit 8228fb6e authored by Yuri Victorovich's avatar Yuri Victorovich
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science/py-symfc: New port: Generate symmetrized force constants

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......@@ -438,6 +438,7 @@
SUBDIR += py-skrebate
SUBDIR += py-spaghetti
SUBDIR += py-spglib
SUBDIR += py-symfc
SUBDIR += py-tensorflow
SUBDIR += py-thewalrus
SUBDIR += py-tobler
......
PORTNAME= symfc
DISTVERSION= 1.1.5
CATEGORIES= science python
MASTER_SITES= PYPI
PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX}
MAINTAINER= yuri@FreeBSD.org
COMMENT= Generate symmetrized force constants
WWW= https://github.com/symfc/symfc
LICENSE= BSD3CLAUSE
LICENSE_FILE= ${WRKSRC}/LICENSE
BUILD_DEPENDS= ${PY_SETUPTOOLS} \
${PYTHON_PKGNAMEPREFIX}wheel>0:devel/py-wheel@${PY_FLAVOR}
RUN_DEPENDS= ${PYNUMPY} \
${PYTHON_PKGNAMEPREFIX}scipy>0:science/py-scipy@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}spglib>0:science/py-spglib@${PY_FLAVOR}
USES= python
USE_PYTHON= pep517 cython autoplist pytest
TEST_ENV= ${MAKE_ENV} PYTHONPATH=${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}
TEST_WRKSRC= ${WRKSRC}/tests
NO_ARCH= yes
# tests as of 1.1.5: 21 failed, 36 passed, 22 warnings in 26.89s, see https://github.com/symfc/symfc/issues/133
.include <bsd.port.mk>
TIMESTAMP = 1731648410
SHA256 (symfc-1.1.5.tar.gz) = 4e13c3dc77be36ed31390904bbeb86dbf5e2c100641ff919b10c47dc788a0cf4
SIZE (symfc-1.1.5.tar.gz) = 454766
Atomic vibrations in crystals are often conveniently described using the phonon
model. In this model, the crystal potential is expanded into a Taylor series
with respect to atomic displacements from their equilibrium positions, and the
expansion coefficients are referred to as force constants.
Predicting phonon properties through computer simulations is becoming
increasingly popular, with the supercell approach being one of the techniques
employed for phonon calculations. In this method, force constants are derived
from datasets of atomic forces and displacements obtained from supercell
snapshots, which feature various configurations of atomic displacements.
While force constants possess specific symmetries, those computed from
displacement-force datasets often do not adhere to these symmetries due to
factors such as numerical noise or approximations used. Symfc is a software
designed to compute force constants from displacement-force datasets in the
supercell approach, ensuring they meet the required symmetry constraints.
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