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commit: 3277d583c52240a79494bca8ef6e3df41e2dbeb9 |
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Author: Nicolas Bock <nicolasbock <AT> gentoo <DOT> org> |
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AuthorDate: Mon Aug 31 14:40:12 2015 +0000 |
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Commit: Nicolas Bock <nicolasbock <AT> gentoo <DOT> org> |
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CommitDate: Mon Aug 31 14:40:12 2015 +0000 |
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URL: https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=3277d583 |
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|
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sci-physics/lammps: Version bump. |
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|
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Package-Manager: portage-2.2.20.1 |
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|
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sci-physics/lammps/Manifest | 1 + |
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sci-physics/lammps/lammps-20150829.ebuild | 267 ++++++++++++++++++++++++++++++ |
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2 files changed, 268 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 17bb0ea..978a7fb 100644 |
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--- a/sci-physics/lammps/Manifest |
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+++ b/sci-physics/lammps/Manifest |
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@@ -10,4 +10,5 @@ DIST lammps-21Jul15.tar.gz 66715434 SHA256 2e24a7b6131a35ef83cec08f4dc9f7cc5188c |
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DIST lammps-22Jul15.tar.gz 67275212 SHA256 b75cdf8ead17f20433737c203c8d29c0cc3e157c9b3d175093467873aea0b869 SHA512 f6e5eaf3ca8bcd25a580a4608e0aec0021f2ed5eb23cf9ccd0a707cb8bc320568504ccffc25cccb5acfe2fc3515c58f8afc8936aea63acb3062bdc897a5eb2ee WHIRLPOOL 13c09e1045a0bdabe15e2125ccef0ea622cb12fcce63d8441b7f9843b8f1a3f7aa0c13908a2e215c1fdba8a579a17a5833111b5cf31a2471bf66e781ef281c59 |
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DIST lammps-24Jul15.tar.gz 67180142 SHA256 bd183f7b073e1ca86656a8f6ea99195123ce3c7829c872ca45216da4132ff96d SHA512 e285a1f326658bd23f32ecf9409d9f0bf16ed635656bbcee0d84da58e1c008363c7815001bcaa5b7701d99b3318a56240b021447e94754607c2ceb178e377122 WHIRLPOOL 003237f8e9a7caec98aa1f8f0c5e03c0cda6d60f20460e32c4eea3c92707e349f4e1a71510f1290b6e6aeac1621951080f904b1bb2224c8eb9e25067206d2b1b |
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DIST lammps-28Apr15.tar.gz 63883556 SHA256 6e7c32690cf8bb5a4fb147bab6029cc1d03594ec7b3ea3833e7dc89acc596d8a SHA512 414c786e8666cddd31a3200baedc76974371280dc219636914dd7863f03e32e11f637a9c184af78d8d4da22afe4cf734b6a0eb32c78d6f53ee95d796a3e080c0 WHIRLPOOL c57a91f9d5e977d26cdb2076b5bbd2f3b5791396c23b5326f16cc609b9646e80c602a492b312b4e5f78d1d638c4a6b66e9a49b1ced02274ad7202821a2884975 |
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+DIST lammps-29Aug15.tar.gz 87253305 SHA256 fff69b47c40936d4ccd90a8443ce5bb1bcf4cb449ae06a5822c1b11a2ab2dd67 SHA512 991c56608a3288ebdcd2fb0857c595d42047b5ed0780b6d4ddb98388627499727b6c04fe0eff3e7221238dba2a8601f0b4b4067b5aa5ec2f356b4ee13f6c129c WHIRLPOOL 88da74fa65aeb187330439417512d516fe8adf4a5df4be48fdafafa198e8c4d657ecce7f04f749d77cb2f8a7881ac47f4604cf6bc8eb3ca8b2cbc7988d866a87 |
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DIST lammps-30Apr15.tar.gz 63892754 SHA256 d4a193fd5aa9417ec9d15a3be1e2b149302aacf3d9321886a806b0f4ca91611e SHA512 889fc315719e6f50f802b72a8a0c6e6d7eedb84b67e8b39ae9ea93feb2d526914639848cbfbcbb6dd8b8718c3b332f617f001c6ef04fe14d0685106fcac821bd WHIRLPOOL a681662a0c37fcb701ced8f2cd4f085dfd0ff250faac2c62abd07b718e3bf12ddbf366f725fbc21bc4547e6ef3ca3042ee84571a1fa0277a4c3d7d273ccaa099 |
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|
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diff --git a/sci-physics/lammps/lammps-20150829.ebuild b/sci-physics/lammps/lammps-20150829.ebuild |
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new file mode 100644 |
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index 0000000..1a244c8 |
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--- /dev/null |
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+++ b/sci-physics/lammps/lammps-20150829.ebuild |
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@@ -0,0 +1,267 @@ |
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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} ) |
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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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+ case $1 in |
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+ 01) echo Jan |
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+ ;; |
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+ 02) echo Feb |
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+ ;; |
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+ 03) echo Mar |
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+ ;; |
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+ 04) echo Apr |
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+ ;; |
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+ 05) echo May |
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+ ;; |
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+ 06) echo Jun |
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+ ;; |
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+ 07) echo Jul |
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+ ;; |
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+ 08) echo Aug |
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+ ;; |
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+ 09) echo Sep |
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+ ;; |
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+ 10) echo Oct |
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+ ;; |
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+ 11) echo Nov |
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+ ;; |
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+ 12) echo Dec |
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+ ;; |
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+ *) echo unknown |
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+ ;; |
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+ esac |
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+} |
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+ |
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+MY_P=${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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+ lmp_emake -C src yes-asphere |
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+ lmp_emake -C src yes-body |
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+ lmp_emake -C src yes-class2 |
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+ lmp_emake -C src yes-colloid |
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+ lmp_emake -C src yes-coreshell |
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+ lmp_emake -C src yes-dipole |
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+ lmp_emake -C src yes-fld |
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+ #lmp_emake -C src yes-gpu |
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+ lmp_emake -C src yes-granular |
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+ # Need OpenKIM external dependency. |
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+ #lmp_emake -C src yes-kim |
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+ # Need Kokkos external dependency. |
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+ #lmp_emake -C src yes-kokkos |
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+ lmp_emake -C src yes-kspace |
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+ lmp_emake -C src yes-manybody |
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+ lmp_emake -C src yes-mc |
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+ lmp_emake -C src yes-meam |
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+ lmp_emake -C src yes-misc |
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+ lmp_emake -C src yes-molecule |
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+ #lmp_emake -C src yes-mpiio |
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+ lmp_emake -C src yes-opt |
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+ lmp_emake -C src yes-peri |
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+ lmp_emake -C src yes-poems |
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+ lmp_emake -C src yes-qeq |
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+ lmp_emake -C src yes-reax |
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+ lmp_emake -C src yes-replica |
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+ lmp_emake -C src yes-rigid |
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+ lmp_emake -C src yes-shock |
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+ lmp_emake -C src yes-snap |
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+ lmp_emake -C src yes-srd |
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+ lmp_emake -C src yes-voronoi |
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+ lmp_emake -C src yes-xtc |
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+ |
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+ if use mpi; then |
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+ lmp_emake -C src yes-user-atc |
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+ fi |
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+ lmp_emake -C src yes-user-eff |
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+ lmp_emake -C src yes-user-fep |
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+ use mpi && lmp_emake -C src yes-user-lb |
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+ lmp_emake -C src yes-user-phonon |
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+ lmp_emake -C src yes-user-sph |
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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.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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+ # 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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+} |