diff options
| -rw-r--r-- | sci-physics/lammps/Manifest | 1 | ||||
| -rw-r--r-- | sci-physics/lammps/lammps-20151207.ebuild | 217 |
2 files changed, 218 insertions, 0 deletions
diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest index c6b1c2d05dc4..2545b3bd93b7 100644 --- a/sci-physics/lammps/Manifest +++ b/sci-physics/lammps/Manifest @@ -11,4 +11,5 @@ DIST lammps-31Oct15.tar.gz 90163112 SHA256 c9f50531ddd720cc4aa469f74a8c528b91934 DIST lammps-4Sep15.tar.gz 87259558 SHA256 8652c801e4ce8b6b7d42a6c71f76b68a6e741dc8efb8d7d3dad36b624fe8f150 SHA512 ee730c8bd96e14931192a68c12e4ebde301cc3525b20816d051059f155b70c6edcea7dc2ed911e0b89685d751cd5a74b4bb5eedd6c16a042a2191bf8a9665fc9 WHIRLPOOL 271ac0d74e03d3e3e118a8b2385d98ce3f566ead67f1c329a219c265f886dc267b11be17c2caa52749ebac212bbc7456fba2d0d6ec69cd25815316e601b3360a DIST lammps-5Oct15.tar.gz 88451532 SHA256 a76f92ae05b99f9257abf7d79d9365c5743fa5a16b941a5e40f74036c5879211 SHA512 e0a034778cd5e3b9a27c9fc6257f1f7a6a9161732cd83bac2c4b0f82c39d5a6a385bb4640322478bfbe9467afb28b998cd19108b3d4a21e369b80c39a486e065 WHIRLPOOL 291e7820d4736421aeda9a1295854bd7b52d8ca3f14900e9394373410ee5db02ad6ab53991cf4dc8e73328b24fa44659d10693aca7cb48301227299ad622ce31 DIST lammps-6Nov15.tar.gz 90177074 SHA256 b908d87106e89aa813c3d1a2e89f297ab42471ee463ef950f87f284d62aa24ac SHA512 91f8e33a00b3605dbb78f622a19886c11ca8ef3f4babe74e8d8f90bb176d5689e75d619155f58e6754a2756d20c05b74389e34f024167cba1841b8aade171daf WHIRLPOOL 4541537ea73292648764d6c8a7560f3127b8f911f4dcff0a97735c8e75868dc3aec7c2b32a2928ea446e8cfec87c81c9f86a635d29f3a65f42fd27661725911e +DIST lammps-7Dec15.tar.gz 82168656 SHA256 7fa1bb1089437c0f38f8c6920286e2f8424e6449956b4d570da2954f507af1e7 SHA512 13078e7614402efc310a178506134409b40fb2768c4d7ee1cfa6992b247ef25169288ec99d4314b1a98125037d7c1c954bd114abc6ac41c58f60506358d150e2 WHIRLPOOL f9ba52c0c93ea6950b2ee7e0f5e15ebef6ea50f647d23cb2f9a1caf523d3dfb8d52adbdf8f8840eebd7f79fc59ab294310b7bf7109b27c6b7e9d6e7d2f18b7ee DIST lammps-9Sep15.tar.gz 87275742 SHA256 c783be8bf2c2fbef75522b09b4420006d94104f2a60b82f55f7bc255c6163079 SHA512 60fa8c818c72c3c236095c7aa23c2ec30cc3370b6dc14d0c1d9e347772e70c96dab43019092eb93f2327377f1b4cc642416be65d156b1faf934bfa805d228bcf WHIRLPOOL 4a9dbb0f1b493177614646dcef124c723a3b6171d0894fee8b34e9fff7d0962ada0a2a27564338fef6551aaff322f4b50784b98c250555173cba5478cc60e9af diff --git a/sci-physics/lammps/lammps-20151207.ebuild b/sci-physics/lammps/lammps-20151207.ebuild new file mode 100644 index 000000000000..e692e6fc4cb5 --- /dev/null +++ b/sci-physics/lammps/lammps-20151207.ebuild @@ -0,0 +1,217 @@ +# Copyright 1999-2015 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 +# $Id$ + +EAPI=5 + +PYTHON_COMPAT=( python{2_7,3_3,3_4} ) + +inherit eutils flag-o-matic fortran-2 multilib python-r1 + +convert_month() { + local months=( "" Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec ) + echo ${months[${1#0}]} +} + +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 python static-libs" + +DEPEND=" + mpi? ( + virtual/blas + virtual/lapack + virtual/mpi + ) + gzip? ( app-arch/gzip ) + sci-libs/voro++ + python? ( ${PYTHON_DEPS} ) + " +RDEPEND="${DEPEND}" + +REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )" + +S="${WORKDIR}/${MY_P}" + +lmp_emake() { + local LAMMPS_INCLUDEFLAGS + LAMMPS_INCLUDEFLAGS="$(usex gzip '-DLAMMPS_GZIP' '')" + LAMMPS_INCLUDEFLAGS+="$(usex lammps-memalign ' -DLAMMPS_MEMALIGN=64' '')" + + # The lammps makefile uses CC to indicate the C++ compiler. + emake \ + ARCHIVE="$(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)" '')"\ + "$@" +} + +lmp_activate_packages() { + # Build packages + local packages=( yes-asphere yes-body yes-class2 yes-colloid \ + yes-coreshell yes-dipole yes-fld yes-granular yes-kspace \ + yes-manybody yes-mc yes-meam yes-misc \ + $(usex mpi "yes-user-atc" "") \ + yes-molecule yes-opt yes-peri yes-poems yes-qeq yes-reax \ + yes-replica yes-rigid yes-shock yes-snap yes-srd \ + yes-user-eff yes-user-fep \ + $(usex mpi "yes-user-lb" "") \ + yes-user-phonon yes-user-sph yes-voronoi yes-xtc ) + + for p in ${packages[@]}; do + lmp_emake -C src ${p} + done +} + +lmp_build_packages() { + lmp_emake -C lib/meam -j1 -f Makefile.gfortran + lmp_emake -C lib/poems -f Makefile.g++ + lmp_emake -C lib/reax -j1 -f Makefile.gfortran + use mpi && lmp_emake -C lib/atc -f Makefile.g++ +} + +lmp_clean_packages() { + lmp_emake -C lib/meam -f Makefile.gfortran clean + lmp_emake -C lib/poems -f Makefile.g++ clean + lmp_emake -C lib/reax -f Makefile.gfortran clean + use mpi && lmp_emake -C lib/atc -f Makefile.g++ clean +} + +src_prepare() { + # Fix inconsistent use of SHFLAGS. + sed -i \ + -e 's:voronoi_SYSINC\s\+=.*$: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) $(FCFLAGS):' \ + tools/Makefile || die + + # Patch python. + epatch "${FILESDIR}/lammps-python3-r1.patch" + epatch "${FILESDIR}/python-shebang.patch" +} + +src_compile() { + # Fix atc... + append-cxxflags -I../../src + + # Acticate packages. + elog "Activating lammps packages..." + lmp_activate_packages + + # STUBS/mpi.c is using '#include <mpi.h>' now instead of '#include + # "mpi.h"' which requires an additional '-I.'. + append-cxxflags -I. + + # Compile stubs for serial version. + use mpi || lmp_emake -C src mpi-stubs + + elog "Building packages..." + lmp_build_packages + + if use static-libs; then + # Build static library. + elog "Building static library..." + lmp_emake -C src mode=lib serial + fi + + # Clean out packages (that's not done by the build system with the clean + # target), so we can rebuild the packages with -fPIC. + elog "Cleaning packages..." + lmp_clean_packages + + # The build system does not rebuild the packages with -fPIC, adding flag + # manually. + append-cxxflags -fPIC + append-fflags -fPIC + + # Compile stubs for serial version. + use mpi || lmp_emake -C src mpi-stubs + + elog "Building packages..." + lmp_build_packages + + # Build shared library. + elog "Building shared library..." + lmp_emake -C src mode=shlib serial + + # Compile main executable. The shared library is always built, and + # mode=shexe is simply a way to re-use the object files built in the + # "shlib" step when linking the executable. The executable is not actually + # using the shared library. If we have built the static library, then we + # link that into the executable. + elog "Linking executable..." + if use static-libs; then + lmp_emake -C src mode=exe serial + else + lmp_emake -C src mode=shexe serial + fi + + # Compile tools. + elog "Building tools..." + lmp_emake -C tools binary2txt chain data2xmovie micelle2d +} + +src_install() { + use static-libs && newlib.a src/liblammps_serial.a liblammps.a + newlib.so src/liblammps_serial.so liblammps.so.0.0.0 + dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so + dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so.0 + newbin src/lmp_serial lmp + dobin tools/binary2txt + dobin tools/chain + dobin tools/data2xmovie + dobin tools/micelle2d + # Don't forget to add header files of optional packages as they are added + # to this ebuild. There may also be .mod files from Fortran based + # packages. + insinto "/usr/include/${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 + + # Install python script. + use python && python_foreach_impl python_domodule python/lammps.py + + 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 +} |