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Sat, 25 Jan 2025 01:42:36 GMT (envelope-from git) Date: Sat, 25 Jan 2025 01:42:36 GMT Message-Id: <202501250142.50P1gaLa062897@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: fec524cab5d4 - main - science/py-seekpath: New port: Obtain, visualize k-vector coefficients in crystal Brillouin zone 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: fec524cab5d43fec2330b40238eb29bccb74676a Auto-Submitted: auto-generated The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=fec524cab5d43fec2330b40238eb29bccb74676a commit fec524cab5d43fec2330b40238eb29bccb74676a Author: Yuri Victorovich AuthorDate: 2025-01-25 01:18:43 +0000 Commit: Yuri Victorovich CommitDate: 2025-01-25 01:42:33 +0000 science/py-seekpath: New port: Obtain, visualize k-vector coefficients in crystal Brillouin zone --- science/Makefile | 1 + science/py-seekpath/Makefile | 26 ++++++++++++++++++++++++++ science/py-seekpath/distinfo | 3 +++ science/py-seekpath/pkg-descr | 8 ++++++++ 4 files changed, 38 insertions(+) diff --git a/science/Makefile b/science/Makefile index da29a39c2615..922ae5eb1da1 100644 --- a/science/Makefile +++ b/science/Makefile @@ -430,6 +430,7 @@ SUBDIR += py-scipy SUBDIR += py-scoria SUBDIR += py-sdf + SUBDIR += py-seekpath SUBDIR += py-segregation SUBDIR += py-segyio SUBDIR += py-signac diff --git a/science/py-seekpath/Makefile b/science/py-seekpath/Makefile new file mode 100644 index 000000000000..c5e76eec4f79 --- /dev/null +++ b/science/py-seekpath/Makefile @@ -0,0 +1,26 @@ +PORTNAME= seekpath +DISTVERSION= 2.1.0 +CATEGORIES= science # chemistry +MASTER_SITES= PYPI +PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Obtain, visualize k-vector coefficients in crystal Brillouin zone +WWW= https://github.com/giovannipizzi/seekpath + +LICENSE= MIT +LICENSE_FILE= ${WRKSRC}/LICENSE.txt + +RUN_DEPENDS= ${PYNUMPY} \ + ${PYTHON_PKGNAMEPREFIX}spglib>=1.15.1:science/py-spglib@${PY_FLAVOR} + +USES= python +USE_PYTHON= distutils autoplist pytest + +NO_ARCH= yes + +# tests as of 2.1.0: +# Results (3.57s): +# 76 passed + +.include diff --git a/science/py-seekpath/distinfo b/science/py-seekpath/distinfo new file mode 100644 index 000000000000..1281d6f67bec --- /dev/null +++ b/science/py-seekpath/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1737763331 +SHA256 (seekpath-2.1.0.tar.gz) = 31cec579628262e6d4a4c3693fefa70d6ccae1ceeef7c9d10ea3cd48988452c4 +SIZE (seekpath-2.1.0.tar.gz) = 62257 diff --git a/science/py-seekpath/pkg-descr b/science/py-seekpath/pkg-descr new file mode 100644 index 000000000000..7dbacc4a6a66 --- /dev/null +++ b/science/py-seekpath/pkg-descr @@ -0,0 +1,8 @@ +SeeK-path is a python module to obtain band paths in the Brillouin zone +of crystal structures. + +The definition of k-point labels follows crystallographic convention, as defined +and discussed in the HPKOT paper. Moreover, the Bravais lattice is detected +properly using the spacegroup symmetry. Also, the suggested band path provided +in the HPKOT paper is returned. Systems without time-reversal and +inversion-symmetry are also properly taken into account.