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Sat, 27 Aug 2022 00:11:49 GMT (envelope-from git) Date: Sat, 27 Aug 2022 00:11:49 GMT Message-Id: <202208270011.27R0Bnuo077838@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: 6b4f2fe991ff - main - science/nlcglib: New port: Nonlinear CG methods for wave-function optimization in DFT 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: Sender: owner-dev-commits-ports-main@freebsd.org X-BeenThere: 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: 6b4f2fe991ff2825a4bbaa3a1c3a3607071b7932 Auto-Submitted: auto-generated ARC-Message-Signature: i=1; a=rsa-sha256; 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mx1.freebsd.org; none X-ThisMailContainsUnwantedMimeParts: N The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=6b4f2fe991ff2825a4bbaa3a1c3a3607071b7932 commit 6b4f2fe991ff2825a4bbaa3a1c3a3607071b7932 Author: Yuri Victorovich AuthorDate: 2022-08-27 00:06:37 +0000 Commit: Yuri Victorovich CommitDate: 2022-08-27 00:11:44 +0000 science/nlcglib: New port: Nonlinear CG methods for wave-function optimization in DFT --- science/Makefile | 1 + science/nlcglib/Makefile | 37 +++++++++++++++++++++++++++++++++++++ science/nlcglib/distinfo | 3 +++ science/nlcglib/pkg-descr | 4 ++++ science/nlcglib/pkg-plist | 7 +++++++ 5 files changed, 52 insertions(+) diff --git a/science/Makefile b/science/Makefile index 75361ae656a0..2931e21eec3c 100644 --- a/science/Makefile +++ b/science/Makefile @@ -192,6 +192,7 @@ SUBDIR += netcdf-cxx SUBDIR += netcdf-fortran SUBDIR += nifticlib + SUBDIR += nlcglib SUBDIR += nwchem SUBDIR += nwchem-data SUBDIR += octopus diff --git a/science/nlcglib/Makefile b/science/nlcglib/Makefile new file mode 100644 index 000000000000..f06b36ebe793 --- /dev/null +++ b/science/nlcglib/Makefile @@ -0,0 +1,37 @@ +PORTNAME= nlcglib +DISTVERSIONPREFIX= v +DISTVERSION= 0.9-148 +DISTVERSIONSUFFIX= -g9a1bca6 +CATEGORIES= science + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Nonlinear CG methods for wave-function optimization in DFT + +LICENSE= BSD3CLAUSE +LICENSE_FILE= ${WRKSRC}/LICENSE + +BUILD_DEPENDS= nlohmann-json>0:devel/nlohmann-json +LIB_DEPENDS= libkokkoscore.so:devel/kokkos \ + libopenblas.so:math/openblas +TEST_DEPENDS= googletest>0:devel/googletest + +USES= cmake:testing pkgconfig +USE_LDCONFIG= yes + +USE_GITHUB= yes +GH_ACCOUNT= simonpintarelli + +CMAKE_TESTING_ON= BUILD_TESTS # tests fail to compile, see https://github.com/simonpintarelli/nlcglib/issues/14 + +OPTIONS_DEFINE= OPENMP +OPTIONS_SINGLE= MPI +OPTIONS_SINGLE_MPI= MPICH OPENMPI +OPTIONS_DEFAULT= MPICH OPENMP + +MPICH_USES= mpi:mpich + +OPENMPI_USES= mpi:openmpi + +OPENMP_CMAKE_BOOL= USE_OPENMP # binaries are still linked with libomp when USE_OPENMP=OFF, see https://github.com/simonpintarelli/nlcglib/issues/13 + +.include diff --git a/science/nlcglib/distinfo b/science/nlcglib/distinfo new file mode 100644 index 000000000000..3a7ff4e83e3b --- /dev/null +++ b/science/nlcglib/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1661552959 +SHA256 (simonpintarelli-nlcglib-v0.9-148-g9a1bca6_GH0.tar.gz) = 0d33e0293805d0f8f1848ef6c8b6909e08c6bdab9c3c25039bbf29aa7055d18b +SIZE (simonpintarelli-nlcglib-v0.9-148-g9a1bca6_GH0.tar.gz) = 66717 diff --git a/science/nlcglib/pkg-descr b/science/nlcglib/pkg-descr new file mode 100644 index 000000000000..34bcad12d0a3 --- /dev/null +++ b/science/nlcglib/pkg-descr @@ -0,0 +1,4 @@ +Nlcglib is a plugin for sirius providing robust wave-function optimization +to q-e-sirius. + +WWW: https://github.com/simonpintarelli/nlcglib diff --git a/science/nlcglib/pkg-plist b/science/nlcglib/pkg-plist new file mode 100644 index 000000000000..15ab72f9937e --- /dev/null +++ b/science/nlcglib/pkg-plist @@ -0,0 +1,7 @@ +include/nlcglib/interface.hpp +include/nlcglib/nlcglib.hpp +lib/cmake/nlcglib/nlcglib-config.cmake +lib/cmake/nlcglib/nlcglib-targets-%%CMAKE_BUILD_TYPE%%.cmake +lib/cmake/nlcglib/nlcglib-targets.cmake +lib/cmake/nlcglib/nlcglibConfigVersion.cmake +lib/libnlcglib.so