diff options
Diffstat (limited to 'sci-physics')
| -rw-r--r-- | sci-physics/lammps/ChangeLog | 7 | ||||
| -rw-r--r-- | sci-physics/lammps/Manifest | 14 | ||||
| -rw-r--r-- | sci-physics/lammps/lammps-20150110.ebuild | 206 |
3 files changed, 225 insertions, 2 deletions
diff --git a/sci-physics/lammps/ChangeLog b/sci-physics/lammps/ChangeLog index 9e8f1d91c917..95d3920d2167 100644 --- a/sci-physics/lammps/ChangeLog +++ b/sci-physics/lammps/ChangeLog @@ -1,6 +1,11 @@ # ChangeLog for sci-physics/lammps # Copyright 1999-2015 Gentoo Foundation; Distributed under the GPL v2 -# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/ChangeLog,v 1.57 2015/01/07 17:34:34 nicolasbock Exp $ +# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/ChangeLog,v 1.58 2015/01/13 14:24:21 nicolasbock Exp $ + +*lammps-20150110 (13 Jan 2015) + + 13 Jan 2015; Nicolas Bock <nicolasbock@gentoo.org> +lammps-20150110.ebuild: + sci-physics/lammps: Adding new version. *lammps-20150105 (07 Jan 2015) *lammps-20150106 (07 Jan 2015) diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest index 8a30fd7c17fa..1c145c6c30a6 100644 --- a/sci-physics/lammps/Manifest +++ b/sci-physics/lammps/Manifest @@ -1,3 +1,7 @@ +-----BEGIN PGP SIGNED MESSAGE----- +Hash: SHA256 + +DIST lammps-10Jan15.tar.gz 62757375 SHA256 b3cbc1e2efb64b5431744940a8d78a0737824c46bfa18c2f0cc6565d67394421 SHA512 40d273049c9c22cb9828d4f51c29dd1044efad24a78e989f4c0da443ebd8f84d15dc18197ecc41cfc3a3f70ce5b59aeb82bb84dafa014a62b991b6d9b674f4fe WHIRLPOOL 946ab5f4d0701abbaadee94ad5493d6c39bad6ed866ae29176ffa8f16b3508a7cb0a8deefddd987aaf95ae2f74b768cadeddc54b4c053eb12dfde2b9fa597fb8 DIST lammps-11Jul14.tar.gz 64634749 SHA256 05a9af6fae3f27e41ee776fb3c306a07c2f80b953770fa1ccbd36bbbb6991283 SHA512 6951d9af5d1f77f3160ba13ed70bb1ff71d1f8da0716b784b3e3cf010eb8b9ee68ac49befe4602771bbb4a473fd531f07568d922e0bbff97d4193f9e8c0ea793 WHIRLPOOL f1b814171e81898f7138b6116d4bddedfdccc0a956d11184fb64c82722905a28a97420c19b65edef488915ce956479b0ba255767b45f2f70c53e5674ee6e3744 DIST lammps-14Jun14.tar.gz 64597109 SHA256 cf7d492862c7bbb1865631b8abce34ea8b5edac17a573c8924c4f9b885fccac3 SHA512 fb0d5d58c1abd402d0aa311156f023af9579793b6606f5c449f5bf0b298dc77a0c68198dc2898d9d8f0f84b24bd84fec3d60b1549d60446152b9e18d5f217608 WHIRLPOOL 7336cb8f57aa856ae7b8ca77bbdfb78df9c2a4fd229f58884c302e88dd75aa53c567c22fbdc8c87af032df264dbdd222d23143b23ba5a84dd8e94f5a7a260838 DIST lammps-15Aug14.tar.gz 65114807 SHA256 de4ad0c90c43c234fb5c4efa179122acdecb5dba6834ec6e42fa7a237ae767c0 SHA512 af61d517ae707ce53f670ec924bb8a55b6e1c2ed67c5343e84696116c2f9d0f716ac5841618600b466462b68fb24e0129e41febbeddd87c68d7672547de3fa9e WHIRLPOOL 0658cdcda382693278b1dc029a59e5fbdda0c4bae43183799486c8c1d85989e509ed7eee9574a862d2fbcb7f533cb718a5f08a23dd4371c41c96296dd7ecc586 @@ -41,5 +45,13 @@ EBUILD lammps-20141219.ebuild 4955 SHA256 343767488635502402ec6f44b069e4f2b9746f EBUILD lammps-20141222.ebuild 4955 SHA256 785ee74c02bc925d3ec6413b1c44b9a4794ebc6c8adc8e4aa83157dec1b940ec SHA512 303427ce5bea454843e4be72db7fab7f1909e787e7e287a47d31049ed22a3119661cc1102e40bc2a0e017f920f67e828a3c8423abfb2fe4c1c16dc14931cd52c 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SHA512 390b1f59fefe283aec02f76660d1ab99dc7f0ab854d0dd0f4b0659c1513e1df72642f942471b9bee0a1565ec0b27ebe7569056d4f30109b96ec499b75a2c31ab WHIRLPOOL 74f9c0d37e989b5da43261bf223cd3e5a84174e361f7bf2609cd934f96847fe65a536bc0ef6110f8effdc9fc5e25a7311429b1b16f91c77ce56581ff7e643447 +EBUILD lammps-20150110.ebuild 4955 SHA256 bb11a28949f4be32bda40fbf81f9fd07db6411dfbbf289f82a0a5f90ba141cae SHA512 c1fc3ad467f8c41e8f6ace1d13a9bfb2d6e67c711ab3c803bfa2a013384d73d53ad355463ddf4903b472cdb68c752618b32b29c5c46b3583e8d619ef831f2a54 WHIRLPOOL 4c812dca412c022574cb68502a94f46690af971840aacd37674518367dcc827ba6c6855152b985bb829007d451895b0ee33276288f429c2db0f065efe4c7c457 +MISC ChangeLog 10109 SHA256 248728799488e5cd198560cd58575ec49a116b0a72b78e095b9bfa864b9ae573 SHA512 dd5446065a53fd5a9e9c96296e5a7965b37f764f56abff16bbd9d2efe820531396272c87cd1d7da5080a978437734ee8f6f2f2bc330aae54e0008ca584fd0988 WHIRLPOOL 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GNU General Public License v2 +# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/lammps-20150110.ebuild,v 1.1 2015/01/13 14:24:21 nicolasbock Exp $ + +EAPI=5 + +inherit eutils flag-o-matic fortran-2 multilib + +convert_month() { + case $1 in + 01) echo Jan + ;; + 02) echo Feb + ;; + 03) echo Mar + ;; + 04) echo Apr + ;; + 05) echo May + ;; + 06) echo Jun + ;; + 07) echo Jul + ;; + 08) echo Aug + ;; + 09) echo Sep + ;; + 10) echo Oct + ;; + 11) echo Nov + ;; + 12) echo Dec + ;; + *) echo unknown + ;; + esac +} + +MY_P=${PN}-$((10#${PV:6:2}))$(convert_month ${PV:4:2})${PV:2:2} + +DESCRIPTION="Large-scale Atomic/Molecular Massively Parallel Simulator" +HOMEPAGE="http://lammps.sandia.gov/" +SRC_URI="http://lammps.sandia.gov/tars/${MY_P}.tar.gz" + +LICENSE="GPL-2" +SLOT="0" +KEYWORDS="~amd64 ~x86" +IUSE="doc examples gzip lammps-memalign mpi static-libs" + +DEPEND=" + mpi? ( + virtual/blas + virtual/lapack + virtual/mpi + ) + sci-libs/voro++ + " +RDEPEND="${DEPEND}" + +S="${WORKDIR}/${MY_P}" + +lmp_emake() { + local LAMMPS_INCLUDEFLAGS + LAMMPS_INCLUDEFLAGS="$(usex gzip '-DLAMMPS_GZIP' '')" + LAMMPS_INCLUDEFLAGS+="$(usex lammps-memalign ' -DLAMMPS_MEMALIGN' '')" + + # The lammps makefile uses CC to indicate the C++ compiler. + emake \ + ARCHIVE=$(tc-getAR) \ + CC=$(usex mpi "mpic++" "$(tc-getCXX)") \ + F90=$(usex mpi "mpif90" "$(tc-getFC)") \ + LINK=$(usex mpi "mpic++" "$(tc-getCXX)") \ + CCFLAGS="${CXXFLAGS}" \ + F90FLAGS="${FCFLAGS}" \ + LINKFLAGS="${LDFLAGS}" \ + LMP_INC="${LAMMPS_INCLUDEFLAGS}" \ + MPI_INC=$(usex mpi '' "-I../STUBS") \ + MPI_PATH=$(usex mpi '' '-L../STUBS') \ + MPI_LIB=$(usex mpi '' '-lmpi_stubs') \ + user-atc_SYSLIB="$(usex mpi "$($(tc-getPKG_CONFIG) --libs blas) $($(tc-getPKG_CONFIG) --libs lapack)" '')"\ + "$@" +} + +src_prepare() { + # Fix inconsistent use of SHFLAGS. + sed -i \ + -e 's:voronoi_SYSINC\s\+=.*$:voronoi_SYSINC = -I/usr/include/voro++:' \ + -e 's:voronoi_SYSPATH\s\+=.*$:voronoi_SYSPATH =:' \ + lib/voronoi/Makefile.lammps || die + + # Fix missing .so name. + sed -i \ + -e 's:SHLIBFLAGS\s\+=\s\+:SHLIBFLAGS = -Wl,-soname,liblammps.so.0 :' \ + src/MAKE/Makefile.serial || die + + # Fix makefile in tools. + sed -i \ + -e 's:g++:$(CXX) $(CXXFLAGS):' \ + -e 's:gcc:$(CC) $(CCFLAGS):' \ + -e 's:ifort:$(FC) $(FCFLAGS):' \ + tools/Makefile || die +} + +src_compile() { + # Prepare compiler flags. + append-cxxflags -fPIC -I../../src + append-fflags -fPIC + + # Compile stubs for serial version. + use mpi || lmp_emake -C src stubs + + # Build packages + emake -C src yes-asphere + emake -C src yes-body + emake -C src yes-class2 + emake -C src yes-colloid + emake -C src yes-dipole + emake -C src yes-fld + #emake -C src yes-gpu + emake -C src yes-granular + # Need OpenKIM external dependency. + #emake -C src yes-kim + # Need Kokkos external dependency. + #emake -C src yes-kokkos + emake -C src yes-kspace + emake -C src yes-manybody + emake -C src yes-mc + lmp_emake -C src yes-meam + lmp_emake -j1 -C lib/meam -f Makefile.gfortran + emake -C src yes-misc + emake -C src yes-molecule + #emake -C src yes-mpiio + emake -C src yes-opt + emake -C src yes-peri + emake -C src yes-poems + lmp_emake -C lib/poems -f Makefile.g++ + emake -C src yes-reax + lmp_emake -j1 -C lib/reax -f Makefile.gfortran + emake -C src yes-replica + emake -C src yes-rigid + emake -C src yes-shock + emake -C src yes-snap + emake -C src yes-srd + emake -C src yes-voronoi + emake -C src yes-xtc + + emake -C src yes-user-eff + emake -C src yes-user-fep + use mpi && emake -C src yes-user-lb + emake -C src yes-user-phonon + emake -C src yes-user-sph + + if use mpi; then + emake -C src yes-user-atc + lmp_emake -C lib/atc -f Makefile.g++ + fi + + if use static-libs; then + # Build static library. + lmp_emake -C src makelib + lmp_emake -C src -f Makefile.lib serial + fi + + # Build shared library. + lmp_emake -C src makeshlib + lmp_emake -C src -f Makefile.shlib serial + + # Compile main executable. + lmp_emake -C src serial + + # Compile tools. + emake -C tools binary2txt chain micelle2d data2xmovie +} + +src_install() { + use static-libs && newlib.a src/liblammps_serial.a liblammps.a + newlib.so src/liblammps_serial.so liblammps.so.0.0.0 + dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so + dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so.0 + newbin src/lmp_serial lmp + dobin tools/binary2txt + # Don't forget to add header files of optional packages as they are added + # to this ebuild. There may also be .mod files from Fortran based + # packages. + insinto "/usr/include/${PN}" + doins -r src/*.h lib/meam/*.mod + + local LAMMPS_POTENTIALS="usr/share/${PN}/potentials" + insinto "/${LAMMPS_POTENTIALS}" + doins potentials/* + echo "LAMMPS_POTENTIALS=${EROOT}${LAMMPS_POTENTIALS}" > 99lammps + doenvd 99lammps + + if use examples; then + local LAMMPS_EXAMPLES="/usr/share/${PN}/examples" + insinto "${LAMMPS_EXAMPLES}" + doins -r examples/* + fi + + dodoc README + if use doc; then + dodoc doc/Manual.pdf + dohtml -r doc/* + fi +} |