From owner-dev-commits-ports-main@freebsd.org Thu Aug 5 17:09:50 2021 Return-Path: Delivered-To: dev-commits-ports-main@mailman.nyi.freebsd.org Received: from mx1.freebsd.org (mx1.freebsd.org [IPv6:2610:1c1:1:606c::19:1]) by mailman.nyi.freebsd.org (Postfix) with ESMTP id 2C171667210; Thu, 5 Aug 2021 17:09:50 +0000 (UTC) (envelope-from git@FreeBSD.org) Received: from mxrelay.nyi.freebsd.org (mxrelay.nyi.freebsd.org [IPv6:2610:1c1:1:606c::19:3]) (using TLSv1.3 with cipher TLS_AES_256_GCM_SHA384 (256/256 bits) key-exchange X25519 server-signature RSA-PSS (4096 bits) server-digest SHA256 client-signature RSA-PSS (4096 bits) client-digest SHA256) (Client CN "mxrelay.nyi.freebsd.org", Issuer "R3" (verified OK)) by mx1.freebsd.org (Postfix) with ESMTPS id 4GgZq16zQRz3PcB; Thu, 5 Aug 2021 17:09:49 +0000 (UTC) (envelope-from git@FreeBSD.org) Received: from gitrepo.freebsd.org (gitrepo.freebsd.org [IPv6:2610:1c1:1:6068::e6a:5]) (using TLSv1.3 with cipher TLS_AES_256_GCM_SHA384 (256/256 bits) key-exchange X25519 server-signature RSA-PSS (4096 bits) server-digest SHA256) (Client did not present a certificate) by mxrelay.nyi.freebsd.org (Postfix) with ESMTPS id D79FC1DED4; Thu, 5 Aug 2021 17:09:49 +0000 (UTC) (envelope-from git@FreeBSD.org) Received: from gitrepo.freebsd.org ([127.0.1.44]) by gitrepo.freebsd.org (8.16.1/8.16.1) with ESMTP id 175H9nkB022670; Thu, 5 Aug 2021 17:09:49 GMT (envelope-from git@gitrepo.freebsd.org) Received: (from git@localhost) by gitrepo.freebsd.org (8.16.1/8.16.1/Submit) id 175H9nBV022669; Thu, 5 Aug 2021 17:09:49 GMT (envelope-from git) Date: Thu, 5 Aug 2021 17:09:49 GMT Message-Id: <202108051709.175H9nBV022669@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: 3401e541d6c4 - main - science/phonopy: New port: Package for phonon calculations at harmonic and quasi-harmonic levels 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: 3401e541d6c4566e5549aa25c1cadbad9b9cfd25 Auto-Submitted: auto-generated X-BeenThere: dev-commits-ports-main@freebsd.org X-Mailman-Version: 2.1.34 Precedence: list List-Id: Commits to the main branch of the FreeBSD ports repository List-Unsubscribe: , List-Archive: List-Post: List-Help: List-Subscribe: , X-List-Received-Date: Thu, 05 Aug 2021 17:09:50 -0000 The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=3401e541d6c4566e5549aa25c1cadbad9b9cfd25 commit 3401e541d6c4566e5549aa25c1cadbad9b9cfd25 Author: Yuri Victorovich AuthorDate: 2021-08-05 16:51:13 +0000 Commit: Yuri Victorovich 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 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/