Date: Thu, 5 Aug 2021 17:09:49 GMT From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org Subject: git: 3401e541d6c4 - main - science/phonopy: New port: Package for phonon calculations at harmonic and quasi-harmonic levels Message-ID: <202108051709.175H9nBV022669@gitrepo.freebsd.org>
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The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=3401e541d6c4566e5549aa25c1cadbad9b9cfd25 commit 3401e541d6c4566e5549aa25c1cadbad9b9cfd25 Author: Yuri Victorovich <yuri@FreeBSD.org> AuthorDate: 2021-08-05 16:51:13 +0000 Commit: Yuri Victorovich <yuri@FreeBSD.org> CommitDate: 2021-08-05 16:51:48 +0000 science/phonopy: New port: Package for phonon calculations at harmonic and quasi-harmonic levels --- science/Makefile | 1 + science/phonopy/Makefile | 23 +++++++++++++++++++++++ science/phonopy/distinfo | 3 +++ science/phonopy/pkg-descr | 20 ++++++++++++++++++++ 4 files changed, 47 insertions(+) diff --git a/science/Makefile b/science/Makefile index 3877c60b1aae..9c49c7e03605 100644 --- a/science/Makefile +++ b/science/Makefile @@ -211,6 +211,7 @@ SUBDIR += pagmo2 SUBDIR += paje SUBDIR += pcmsolver + SUBDIR += phonopy SUBDIR += plumed SUBDIR += pnetcdf SUBDIR += pulseview diff --git a/science/phonopy/Makefile b/science/phonopy/Makefile new file mode 100644 index 000000000000..460ffd0a2b7d --- /dev/null +++ b/science/phonopy/Makefile @@ -0,0 +1,23 @@ +PORTNAME= phonopy +DISTVERSIONPREFIX= v +DISTVERSION= 2.11.0 +CATEGORIES= science python + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Package for phonon calculations at harmonic and quasi-harmonic levels + +LICENSE= BSD3CLAUSE +LICENSE_FILE= ${WRKSRC}/LICENSE + +USES= cmake +USE_LDCONFIG= yes + +USE_GITHUB= yes + +PLIST_FILES= include/phonopy.h \ + lib/libphpy.a \ + lib/libphpy.so \ + lib/libphpy.so.1 \ + lib/libphpy.so.2.11.0 + +.include <bsd.port.mk> diff --git a/science/phonopy/distinfo b/science/phonopy/distinfo new file mode 100644 index 000000000000..2e22f9be918d --- /dev/null +++ b/science/phonopy/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1628181893 +SHA256 (phonopy-phonopy-v2.11.0_GH0.tar.gz) = 883949efd2c4f84b4bbf47543b5adc72ef5ce0d94726b89c62d7b792b576bcef +SIZE (phonopy-phonopy-v2.11.0_GH0.tar.gz) = 6233871 diff --git a/science/phonopy/pkg-descr b/science/phonopy/pkg-descr new file mode 100644 index 000000000000..75af12838676 --- /dev/null +++ b/science/phonopy/pkg-descr @@ -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: https://phonopy.github.io/phonopy/
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