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.