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Fri, 15 Nov 2024 09:20:37 GMT (envelope-from git) Date: Fri, 15 Nov 2024 09:20:37 GMT Message-Id: <202411150920.4AF9KbeY056539@gitrepo.freebsd.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org From: Yuri Victorovich Subject: git: 8228fb6e7863 - main - science/py-symfc: New port: Generate symmetrized force constants List-Id: Commits to the main branch of the FreeBSD ports repository List-Archive: https://lists.freebsd.org/archives/dev-commits-ports-main List-Help: List-Post: List-Subscribe: List-Unsubscribe: X-BeenThere: dev-commits-ports-main@freebsd.org Sender: owner-dev-commits-ports-main@FreeBSD.org MIME-Version: 1.0 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: 8bit X-Git-Committer: yuri X-Git-Repository: ports X-Git-Refname: refs/heads/main X-Git-Reftype: branch X-Git-Commit: 8228fb6e7863bab33ec6712eb1cb673088df9f44 Auto-Submitted: auto-generated The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=8228fb6e7863bab33ec6712eb1cb673088df9f44 commit 8228fb6e7863bab33ec6712eb1cb673088df9f44 Author: Yuri Victorovich AuthorDate: 2024-11-15 05:41:32 +0000 Commit: Yuri Victorovich CommitDate: 2024-11-15 09:20:26 +0000 science/py-symfc: New port: Generate symmetrized force constants --- science/Makefile | 1 + science/py-symfc/Makefile | 30 ++++++++++++++++++++++++++++++ science/py-symfc/distinfo | 3 +++ science/py-symfc/pkg-descr | 16 ++++++++++++++++ 4 files changed, 50 insertions(+) diff --git a/science/Makefile b/science/Makefile index b816f26b8e34..ca5de6ee8d95 100644 --- a/science/Makefile +++ b/science/Makefile @@ -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 diff --git a/science/py-symfc/Makefile b/science/py-symfc/Makefile new file mode 100644 index 000000000000..fe899e853d72 --- /dev/null +++ b/science/py-symfc/Makefile @@ -0,0 +1,30 @@ +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 diff --git a/science/py-symfc/distinfo b/science/py-symfc/distinfo new file mode 100644 index 000000000000..6377fcee8ee7 --- /dev/null +++ b/science/py-symfc/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1731648410 +SHA256 (symfc-1.1.5.tar.gz) = 4e13c3dc77be36ed31390904bbeb86dbf5e2c100641ff919b10c47dc788a0cf4 +SIZE (symfc-1.1.5.tar.gz) = 454766 diff --git a/science/py-symfc/pkg-descr b/science/py-symfc/pkg-descr new file mode 100644 index 000000000000..d97ec160a186 --- /dev/null +++ b/science/py-symfc/pkg-descr @@ -0,0 +1,16 @@ +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.