Date: Fri, 14 Sep 2018 05:01:18 +0000 (UTC) From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r479759 - in head/science: . py-phonopy Message-ID: <201809140501.w8E51IkA003598@repo.freebsd.org>
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Author: yuri Date: Fri Sep 14 05:01:18 2018 New Revision: 479759 URL: https://svnweb.freebsd.org/changeset/ports/479759 Log: New port: science/py-phonopy: Package for phonon calculations at harmonic and quasi-harmonic levels Added: head/science/py-phonopy/ head/science/py-phonopy/Makefile (contents, props changed) head/science/py-phonopy/distinfo (contents, props changed) head/science/py-phonopy/pkg-descr (contents, props changed) Modified: head/science/Makefile Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Fri Sep 14 03:49:54 2018 (r479758) +++ head/science/Makefile Fri Sep 14 05:01:18 2018 (r479759) @@ -214,6 +214,7 @@ SUBDIR += py-obspy SUBDIR += py-openpiv SUBDIR += py-paida + SUBDIR += py-phonopy SUBDIR += py-pupynere SUBDIR += py-pyaixi SUBDIR += py-pydicom Added: head/science/py-phonopy/Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/py-phonopy/Makefile Fri Sep 14 05:01:18 2018 (r479759) @@ -0,0 +1,32 @@ +# $FreeBSD$ + +PORTNAME= phonopy +DISTVERSION= 1.13.2.107 +CATEGORIES= science python +MASTER_SITES= CHEESESHOP +PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Package for phonon calculations at harmonic and quasi-harmonic levels + +LICENSE= BSD3CLAUSE +LICENSE_FILE= ${WRKSRC}/LICENSE + +BUILD_DEPENDS= ${PYNUMPY} \ + ${PYTHON_PKGNAMEPREFIX}h5py>0:science/py-h5py@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}matplotlib>0:math/py-matplotlib@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}yaml>0:devel/py-yaml@${PY_FLAVOR} +RUN_DEPENDS= ${PYNUMPY} \ + ${PYTHON_PKGNAMEPREFIX}h5py>0:science/py-h5py@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}matplotlib>0:math/py-matplotlib@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}yaml>0:devel/py-yaml@${PY_FLAVOR} +TEST_DEPENDS= ${PYTHON_PKGNAMEPREFIX}nose>=0:devel/py-nose@${PY_FLAVOR} + +USES= python +USE_PYTHON= distutils cython autoplist + +do-test: # Tests fail: https://github.com/atztogo/phonopy/issues/80 + @cd ${WRKSRC} && \ + ${SETENV} ${MAKE_ENV} nosetests-${PYTHON_VER} + +.include <bsd.port.mk> Added: head/science/py-phonopy/distinfo ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/py-phonopy/distinfo Fri Sep 14 05:01:18 2018 (r479759) @@ -0,0 +1,3 @@ +TIMESTAMP = 1536899316 +SHA256 (phonopy-1.13.2.107.tar.gz) = 72f06728c98b9a7ab3db2d6fa2ae5d029029fbcff4e8fcfbc29f1e2620a0f905 +SIZE (phonopy-1.13.2.107.tar.gz) = 6559565 Added: head/science/py-phonopy/pkg-descr ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/py-phonopy/pkg-descr Fri Sep 14 05:01:18 2018 (r479759) @@ -0,0 +1,20 @@ +Phonopy is an open source package for phonon calculations at harmonic and +quasi-harmonic levels. + +The following features of phonopy are highlighted: +* Phonon band structure, phonon DOS and partial-DOS +* Phonon thermal properties: Free energy, heat capacity (Cv), and entropy +* Phonon group velocity +* Thermal ellipsoids / Mean square displacements +* Irreducible representations of normal modes +* Dynamic structure factor for INS and IXS +* Non-analytical-term correction: LO-TO splitting (Born effective charges and + dielectric constant are required.) +* Mode Gruneisen parameters +* Quasi-harmonic approximation: Thermal expansion, heat capacity at constant + pressure (Cp), +* Interfaces to calculators: VASP, VASP DFPT, ABINIT, Quantu ESPRESSO, SIESTA, + Elk, FHI-aims, WIEN2k, CRYSTAL +* Python APIs + +WWW: http://atztogo.github.io/phonopy/
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