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commit: c63e20a879ea20ce47ed8507ab7e49cab273c525 |
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Author: Nicolas Bock <nicolasbock <AT> gentoo <DOT> org> |
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AuthorDate: Thu Dec 17 13:49:13 2015 +0000 |
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Commit: Nicolas Bock <nicolasbock <AT> gentoo <DOT> org> |
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CommitDate: Thu Dec 17 13:49:40 2015 +0000 |
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URL: https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=c63e20a8 |
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|
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sci-physics/lammps: Version bump |
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|
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Package-Manager: portage-2.2.24 |
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|
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sci-physics/lammps/Manifest | 1 + |
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sci-physics/lammps/lammps-20151209.ebuild | 217 ++++++++++++++++++++++++++++++ |
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2 files changed, 218 insertions(+) |
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|
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diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest |
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index 83fb838..a8d944c 100644 |
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--- a/sci-physics/lammps/Manifest |
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+++ b/sci-physics/lammps/Manifest |
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@@ -13,4 +13,5 @@ DIST lammps-5Oct15.tar.gz 88451532 SHA256 a76f92ae05b99f9257abf7d79d9365c5743fa5 |
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DIST lammps-6Nov15.tar.gz 90177074 SHA256 b908d87106e89aa813c3d1a2e89f297ab42471ee463ef950f87f284d62aa24ac SHA512 91f8e33a00b3605dbb78f622a19886c11ca8ef3f4babe74e8d8f90bb176d5689e75d619155f58e6754a2756d20c05b74389e34f024167cba1841b8aade171daf WHIRLPOOL 4541537ea73292648764d6c8a7560f3127b8f911f4dcff0a97735c8e75868dc3aec7c2b32a2928ea446e8cfec87c81c9f86a635d29f3a65f42fd27661725911e |
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DIST lammps-7Dec15.tar.gz 82168656 SHA256 7fa1bb1089437c0f38f8c6920286e2f8424e6449956b4d570da2954f507af1e7 SHA512 13078e7614402efc310a178506134409b40fb2768c4d7ee1cfa6992b247ef25169288ec99d4314b1a98125037d7c1c954bd114abc6ac41c58f60506358d150e2 WHIRLPOOL f9ba52c0c93ea6950b2ee7e0f5e15ebef6ea50f647d23cb2f9a1caf523d3dfb8d52adbdf8f8840eebd7f79fc59ab294310b7bf7109b27c6b7e9d6e7d2f18b7ee |
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DIST lammps-8Dec15.tar.gz 90700099 SHA256 1782a856dcba1696e6e921d891f259e525de750d7cf39ce9457a1992ee4db91f SHA512 0382683a363975bd27cc1722932cd5b8eda9933bc9c676af135d7e4d784acd93cf60b2b47a19dbb9e4a05e5cf2fbf6ccc2c2a914c39e92e87009e23ead2eb497 WHIRLPOOL dca88d8d55e96c20702856b2074d631ef8f6a0f6209672e612778209ad188c800a673e09605033851349b400241b1f7c8e5e05bad49519838abfe5fe44467c43 |
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+DIST lammps-9Dec15.tar.gz 82374079 SHA256 36f918174826a80f54e65779ec939e185e81c71f747cb1524e43c58b1869491a SHA512 a35ef5b3ee99162b96ce1a6d6cc3b0dc18bab7f693b824fc7ad52a7477234ed45c3081c399155725f1ebc3bd1bed312176f08d3fc807e7099d4b41b8f75fd11c WHIRLPOOL 045d817e6a2c74fa2f4a5eb337328d6d9183fcedca44a1e608c59bd83fd4086763ff4d6ebed3715ba23cbde04f1233ef3e4a8e3e964ff3af3744c70580b51d0b |
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DIST lammps-9Sep15.tar.gz 87275742 SHA256 c783be8bf2c2fbef75522b09b4420006d94104f2a60b82f55f7bc255c6163079 SHA512 60fa8c818c72c3c236095c7aa23c2ec30cc3370b6dc14d0c1d9e347772e70c96dab43019092eb93f2327377f1b4cc642416be65d156b1faf934bfa805d228bcf WHIRLPOOL 4a9dbb0f1b493177614646dcef124c723a3b6171d0894fee8b34e9fff7d0962ada0a2a27564338fef6551aaff322f4b50784b98c250555173cba5478cc60e9af |
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|
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diff --git a/sci-physics/lammps/lammps-20151209.ebuild b/sci-physics/lammps/lammps-20151209.ebuild |
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new file mode 100644 |
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index 0000000..e692e6f |
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--- /dev/null |
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+++ b/sci-physics/lammps/lammps-20151209.ebuild |
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@@ -0,0 +1,217 @@ |
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+# Copyright 1999-2015 Gentoo Foundation |
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+# Distributed under the terms of the GNU General Public License v2 |
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+# $Id$ |
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+ |
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+EAPI=5 |
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+ |
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+PYTHON_COMPAT=( python{2_7,3_3,3_4} ) |
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+ |
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+inherit eutils flag-o-matic fortran-2 multilib python-r1 |
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+ |
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+convert_month() { |
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+ local months=( "" Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec ) |
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+ echo ${months[${1#0}]} |
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+} |
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+ |
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+MY_P=${PN}-$((10#${PV:6:2}))$(convert_month ${PV:4:2})${PV:2:2} |
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+ |
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+DESCRIPTION="Large-scale Atomic/Molecular Massively Parallel Simulator" |
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+HOMEPAGE="http://lammps.sandia.gov/" |
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+SRC_URI="http://lammps.sandia.gov/tars/${MY_P}.tar.gz" |
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+ |
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+LICENSE="GPL-2" |
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+SLOT="0" |
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+KEYWORDS="~amd64 ~x86" |
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+IUSE="doc examples gzip lammps-memalign mpi python static-libs" |
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+ |
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+DEPEND=" |
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+ mpi? ( |
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+ virtual/blas |
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+ virtual/lapack |
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+ virtual/mpi |
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+ ) |
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+ gzip? ( app-arch/gzip ) |
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+ sci-libs/voro++ |
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+ python? ( ${PYTHON_DEPS} ) |
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+ " |
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+RDEPEND="${DEPEND}" |
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+ |
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+REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )" |
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+ |
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+S="${WORKDIR}/${MY_P}" |
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+ |
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+lmp_emake() { |
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+ local LAMMPS_INCLUDEFLAGS |
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+ LAMMPS_INCLUDEFLAGS="$(usex gzip '-DLAMMPS_GZIP' '')" |
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+ LAMMPS_INCLUDEFLAGS+="$(usex lammps-memalign ' -DLAMMPS_MEMALIGN=64' '')" |
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+ |
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+ # The lammps makefile uses CC to indicate the C++ compiler. |
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+ emake \ |
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+ ARCHIVE="$(tc-getAR)" \ |
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+ CC="$(usex mpi "mpic++" "$(tc-getCXX)")" \ |
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+ F90="$(usex mpi "mpif90" "$(tc-getFC)")" \ |
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+ LINK="$(usex mpi "mpic++" "$(tc-getCXX)")" \ |
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+ CCFLAGS="${CXXFLAGS}" \ |
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+ F90FLAGS="${FCFLAGS}" \ |
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+ LINKFLAGS="${LDFLAGS}" \ |
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+ LMP_INC="${LAMMPS_INCLUDEFLAGS}" \ |
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+ MPI_INC="$(usex mpi "" "-I../STUBS")" \ |
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+ MPI_PATH="$(usex mpi "" "-L../STUBS")" \ |
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+ MPI_LIB="$(usex mpi "" "-lmpi_stubs")" \ |
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+ user-atc_SYSLIB="$(usex mpi "$($(tc-getPKG_CONFIG) --libs blas) $($(tc-getPKG_CONFIG) --libs lapack)" '')"\ |
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+ "$@" |
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+} |
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+ |
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+lmp_activate_packages() { |
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+ # Build packages |
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+ local packages=( yes-asphere yes-body yes-class2 yes-colloid \ |
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+ yes-coreshell yes-dipole yes-fld yes-granular yes-kspace \ |
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+ yes-manybody yes-mc yes-meam yes-misc \ |
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+ $(usex mpi "yes-user-atc" "") \ |
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+ yes-molecule yes-opt yes-peri yes-poems yes-qeq yes-reax \ |
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+ yes-replica yes-rigid yes-shock yes-snap yes-srd \ |
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+ yes-user-eff yes-user-fep \ |
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+ $(usex mpi "yes-user-lb" "") \ |
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+ yes-user-phonon yes-user-sph yes-voronoi yes-xtc ) |
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+ |
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+ for p in ${packages[@]}; do |
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+ lmp_emake -C src ${p} |
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+ done |
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+} |
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+ |
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+lmp_build_packages() { |
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+ lmp_emake -C lib/meam -j1 -f Makefile.gfortran |
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+ lmp_emake -C lib/poems -f Makefile.g++ |
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+ lmp_emake -C lib/reax -j1 -f Makefile.gfortran |
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+ use mpi && lmp_emake -C lib/atc -f Makefile.g++ |
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+} |
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+ |
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+lmp_clean_packages() { |
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+ lmp_emake -C lib/meam -f Makefile.gfortran clean |
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+ lmp_emake -C lib/poems -f Makefile.g++ clean |
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+ lmp_emake -C lib/reax -f Makefile.gfortran clean |
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+ use mpi && lmp_emake -C lib/atc -f Makefile.g++ clean |
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+} |
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+ |
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+src_prepare() { |
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+ # Fix inconsistent use of SHFLAGS. |
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+ sed -i \ |
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+ -e 's:voronoi_SYSINC\s\+=.*$:voronoi_SYSINC = -I/usr/include/voro++:' \ |
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+ -e 's:voronoi_SYSPATH\s\+=.*$:voronoi_SYSPATH =:' \ |
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+ lib/voronoi/Makefile.lammps || die |
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+ |
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+ # Fix missing .so name. |
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+ sed -i \ |
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+ -e 's:SHLIBFLAGS\s\+=\s\+:SHLIBFLAGS = -Wl,-soname,liblammps.so.0 :' \ |
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+ src/MAKE/Makefile.serial || die |
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+ |
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+ # Fix makefile in tools. |
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+ sed -i \ |
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+ -e 's:g++:$(CXX) $(CXXFLAGS):' \ |
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+ -e 's:gcc:$(CC) $(CCFLAGS):' \ |
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+ -e 's:ifort:$(FC) $(FCFLAGS):' \ |
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+ tools/Makefile || die |
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+ |
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+ # Patch python. |
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+ epatch "${FILESDIR}/lammps-python3-r1.patch" |
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+ epatch "${FILESDIR}/python-shebang.patch" |
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+} |
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+ |
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+src_compile() { |
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+ # Fix atc... |
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+ append-cxxflags -I../../src |
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+ |
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+ # Acticate packages. |
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+ elog "Activating lammps packages..." |
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+ lmp_activate_packages |
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+ |
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+ # STUBS/mpi.c is using '#include <mpi.h>' now instead of '#include |
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+ # "mpi.h"' which requires an additional '-I.'. |
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+ append-cxxflags -I. |
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+ |
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+ # Compile stubs for serial version. |
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+ use mpi || lmp_emake -C src mpi-stubs |
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+ |
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+ elog "Building packages..." |
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+ lmp_build_packages |
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+ |
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+ if use static-libs; then |
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+ # Build static library. |
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+ elog "Building static library..." |
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+ lmp_emake -C src mode=lib serial |
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+ fi |
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+ |
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+ # Clean out packages (that's not done by the build system with the clean |
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+ # target), so we can rebuild the packages with -fPIC. |
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+ elog "Cleaning packages..." |
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+ lmp_clean_packages |
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+ |
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+ # The build system does not rebuild the packages with -fPIC, adding flag |
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+ # manually. |
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+ append-cxxflags -fPIC |
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+ append-fflags -fPIC |
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+ |
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+ # Compile stubs for serial version. |
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+ use mpi || lmp_emake -C src mpi-stubs |
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+ |
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+ elog "Building packages..." |
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+ lmp_build_packages |
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+ |
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+ # Build shared library. |
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+ elog "Building shared library..." |
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+ lmp_emake -C src mode=shlib serial |
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+ |
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+ # Compile main executable. The shared library is always built, and |
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+ # mode=shexe is simply a way to re-use the object files built in the |
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+ # "shlib" step when linking the executable. The executable is not actually |
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+ # using the shared library. If we have built the static library, then we |
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+ # link that into the executable. |
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+ elog "Linking executable..." |
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+ if use static-libs; then |
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+ lmp_emake -C src mode=exe serial |
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+ else |
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+ lmp_emake -C src mode=shexe serial |
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+ fi |
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+ |
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+ # Compile tools. |
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+ elog "Building tools..." |
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+ lmp_emake -C tools binary2txt chain data2xmovie micelle2d |
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+} |
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+ |
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+src_install() { |
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+ use static-libs && newlib.a src/liblammps_serial.a liblammps.a |
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+ newlib.so src/liblammps_serial.so liblammps.so.0.0.0 |
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+ dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so |
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+ dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so.0 |
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+ newbin src/lmp_serial lmp |
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+ dobin tools/binary2txt |
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+ dobin tools/chain |
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+ dobin tools/data2xmovie |
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+ dobin tools/micelle2d |
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+ # Don't forget to add header files of optional packages as they are added |
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+ # to this ebuild. There may also be .mod files from Fortran based |
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+ # packages. |
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+ insinto "/usr/include/${PN}" |
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+ doins -r src/*.h lib/meam/*.mod |
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+ |
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+ local LAMMPS_POTENTIALS="usr/share/${PN}/potentials" |
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+ insinto "/${LAMMPS_POTENTIALS}" |
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+ doins potentials/* |
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+ echo "LAMMPS_POTENTIALS=${EROOT}${LAMMPS_POTENTIALS}" > 99lammps |
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+ doenvd 99lammps |
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+ |
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+ # Install python script. |
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+ use python && python_foreach_impl python_domodule python/lammps.py |
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+ |
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+ if use examples; then |
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+ local LAMMPS_EXAMPLES="/usr/share/${PN}/examples" |
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+ insinto "${LAMMPS_EXAMPLES}" |
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+ doins -r examples/* |
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+ fi |
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+ |
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+ dodoc README |
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+ if use doc; then |
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+ dodoc doc/Manual.pdf |
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+ dohtml -r doc/* |
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+ fi |
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+} |