Date: Tue, 25 Jan 2022 17:52:35 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: 3e214ab380e8 - main - science/lammps: Update 29Sep2021 -> 7Jan2022 Message-ID: <202201251752.20PHqZUf055395@gitrepo.freebsd.org>
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The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=3e214ab380e80dafef41db2e697e63fd0646532a commit 3e214ab380e80dafef41db2e697e63fd0646532a Author: Yuri Victorovich <yuri@FreeBSD.org> AuthorDate: 2022-01-25 17:51:59 +0000 Commit: Yuri Victorovich <yuri@FreeBSD.org> CommitDate: 2022-01-25 17:52:27 +0000 science/lammps: Update 29Sep2021 -> 7Jan2022 --- science/lammps/Makefile | 18 ++++++++++++++---- science/lammps/distinfo | 6 +++--- science/lammps/pkg-plist | 10 ++++++---- 3 files changed, 23 insertions(+), 11 deletions(-) diff --git a/science/lammps/Makefile b/science/lammps/Makefile index ed4ec425dd7f..4d3ddd9d7c80 100644 --- a/science/lammps/Makefile +++ b/science/lammps/Makefile @@ -16,21 +16,24 @@ LIB_DEPENDS= libevent.so:devel/libevent \ libhwloc.so:devel/hwloc2 \ libnghttp2.so:www/libnghttp2 \ libpciaccess.so:devel/libpciaccess \ - libssh2.so:security/libssh2 + libssh2.so:security/libssh2 \ + libzstd.so:archivers/zstd -USES= blaslapack:openblas cmake:noninja compiler:c++11-lang eigen:3 fortran gnome localbase:ldflags shebangfix +USES= blaslapack:openblas cmake:noninja compiler:c++14-lang eigen:3 fortran gnome localbase:ldflags python:build shebangfix USE_GNOME= libxml2 USE_LDCONFIG= yes +USE_PYTHON= cython USE_GITHUB= yes -GH_TAGNAME= stable_29Sep2021 +GH_TAGNAME= patch_7Jan2022 SHEBANG_GLOB= *.sh *.bash SHEBANG_FILES= lib/kokkos/bin/nvcc_wrapper CMAKE_ON= BUILD_SHARED_LIBS CMAKE_SOURCE_PATH= ${WRKSRC}/cmake -CMAKE_ARGS= -DBLA_VENDOR:STRING="OpenBLAS" ${CMAKE_ARGS_${CHOSEN_COMPILER_TYPE}} +CMAKE_ARGS= -DBLA_VENDOR:STRING="OpenBLAS" ${CMAKE_ARGS_${CHOSEN_COMPILER_TYPE}} \ + -DFREEBSD_PYTHON_VER=${PYTHON_VER} CMAKE_ARGS_gcc= -DBUILD_OMP:BOOL=false # enable packages (for a complete list see STANDARD_PACKAGES in cmake/CMakeLists.txt) @@ -125,7 +128,14 @@ CMAKE_ARGS+= -DBUILD_OMP:BOOL=true .endif post-patch: + # adjust SHELL in Makefile @${REINPLACE_CMD} 's|SHELL = /bin/bash|SHELL = ${LOCALBASE}/bin/bash|' ${WRKSRC}/src/Makefile + # fix python version, also see https://github.com/lammps/lammps/issues/3098, https://github.com/lammps/lammps/issues/3099 + @${FIND} ${WRKSRC} -name "CMakeLists.txt" -o -name "*.cmake" | ${XARGS} ${REINPLACE_CMD} -e ' \ + s|find_package(Python |find_package(Python $${FREEBSD_PYTHON_VER} EXACT |; \ + s|find_package(Python3 3.6 |find_package(Python3 |; \ + s|find_package(Python3 |find_package(Python3 $${FREEBSD_PYTHON_VER} EXACT | \ + ' post-patch-FFMPEG-off: @${REINPLACE_CMD} 's|find_program(FFMPEG_EXECUTABLE|#&|' ${WRKSRC}/cmake/CMakeLists.txt diff --git a/science/lammps/distinfo b/science/lammps/distinfo index 7a40e3fcc9a2..2725cf434b06 100644 --- a/science/lammps/distinfo +++ b/science/lammps/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1632986703 -SHA256 (lammps-lammps-2021.09.29-stable_29Sep2021_GH0.tar.gz) = 2dff656cb21fd9a6d46c818741c99d400cfb1b12102604844663b655fb2f893d -SIZE (lammps-lammps-2021.09.29-stable_29Sep2021_GH0.tar.gz) = 121301656 +TIMESTAMP = 1643126318 +SHA256 (lammps-lammps-2022.01.7-patch_7Jan2022_GH0.tar.gz) = fbf6c6814968ae0d772d7b6783079ff4f249a8faeceb39992c344969e9f1edbb +SIZE (lammps-lammps-2022.01.7-patch_7Jan2022_GH0.tar.gz) = 121770953 diff --git a/science/lammps/pkg-plist b/science/lammps/pkg-plist index 9cddad1c8dd2..433033605f3d 100644 --- a/science/lammps/pkg-plist +++ b/science/lammps/pkg-plist @@ -140,8 +140,8 @@ man/man1/lmp.1.gz %%DATADIR%%/potentials/Li_Zuo_JPCA2020.snapcoeff %%DATADIR%%/potentials/Li_Zuo_JPCA2020.snapparam %%DATADIR%%/potentials/MOH.nb3b.harmonic -%%DATADIR%%/potentials/Mg_mm.eam.fs %%DATADIR%%/potentials/MgAl.rann +%%DATADIR%%/potentials/Mg_mm.eam.fs %%DATADIR%%/potentials/Mo5.2.mgpt.README %%DATADIR%%/potentials/Mo5.2.mgpt.parmin %%DATADIR%%/potentials/Mo5.2.mgpt.potin @@ -156,10 +156,10 @@ man/man1/lmp.1.gz %%DATADIR%%/potentials/Mo_Zuo_JPCA2020.snapparam %%DATADIR%%/potentials/Ni.adp %%DATADIR%%/potentials/Ni.meam -%%DATADIR%%/potentials/Ni_Mo.mliap.descriptor -%%DATADIR%%/potentials/Ni_Mo.mliap.model %%DATADIR%%/potentials/NiAlH_jea.eam.alloy %%DATADIR%%/potentials/NiAlH_jea.eam.fs +%%DATADIR%%/potentials/Ni_Mo.mliap.descriptor +%%DATADIR%%/potentials/Ni_Mo.mliap.model %%DATADIR%%/potentials/Ni_Zuo_JPCA2020.quadratic.snap %%DATADIR%%/potentials/Ni_Zuo_JPCA2020.quadratic.snapcoeff %%DATADIR%%/potentials/Ni_Zuo_JPCA2020.quadratic.snapparam @@ -190,11 +190,11 @@ man/man1/lmp.1.gz %%DATADIR%%/potentials/SiC.tersoff.zbl %%DATADIR%%/potentials/SiC.vashishta %%DATADIR%%/potentials/SiCGe.tersoff -%%DATADIR%%/potentials/SiGeH.sw.quip %%DATADIR%%/potentials/SiC_1989.tersoff %%DATADIR%%/potentials/SiC_1990.tersoff %%DATADIR%%/potentials/SiC_1994.tersoff %%DATADIR%%/potentials/SiC_Erhart-Albe.tersoff +%%DATADIR%%/potentials/SiGeH.sw.quip %%DATADIR%%/potentials/SiO.1990.vashishta %%DATADIR%%/potentials/SiO.1994.vashishta %%DATADIR%%/potentials/SiO.1997.vashishta @@ -251,6 +251,7 @@ man/man1/lmp.1.gz %%DATADIR%%/potentials/Zn.rann %%DATADIR%%/potentials/Zr.rann %%DATADIR%%/potentials/Zr_mm.eam.fs +%%DATADIR%%/potentials/acks2_ff.water %%DATADIR%%/potentials/charmm22.cmap %%DATADIR%%/potentials/charmm36.cmap %%DATADIR%%/potentials/ci-reaxFF_ZBL.dat @@ -274,3 +275,4 @@ man/man1/lmp.1.gz %%DATADIR%%/potentials/ffield.smtbq.TiO2 %%DATADIR%%/potentials/lib.comb3 %%DATADIR%%/potentials/library.meam +%%DATADIR%%/potentials/tmd.sw.mod
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