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commit: 1d2e24fed8135675a7ddafee37dad9b6f3d27add |
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Author: Nicolas Bock <nicolasbock <AT> gentoo <DOT> org> |
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AuthorDate: Wed Oct 28 12:10:21 2015 +0000 |
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Commit: Nicolas Bock <nicolasbock <AT> gentoo <DOT> org> |
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CommitDate: Wed Oct 28 12:11:10 2015 +0000 |
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URL: https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=1d2e24fe |
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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 | 2 + |
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sci-physics/lammps/lammps-20151023.ebuild | 241 ++++++++++++++++++++++++++++++ |
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sci-physics/lammps/lammps-20151026.ebuild | 241 ++++++++++++++++++++++++++++++ |
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3 files changed, 484 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 8d361b7..65e5628 100644 |
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--- a/sci-physics/lammps/Manifest |
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+++ b/sci-physics/lammps/Manifest |
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@@ -5,7 +5,9 @@ DIST lammps-15May15.tar.gz 63835027 SHA256 0233ea98c7d77d31bd0a538bb674c0ee8f000 |
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DIST lammps-18Aug15.tar.gz 87893731 SHA256 513237934cda7c1e026f4983096fd53cb510fadee12c55b13b4735086155245a SHA512 5816509f5b988dbe74c9f40a9faa42b3bcf260388dfe70703a1544517acd3f868d3bc398fb4c2fa7713d24409075d44ad80b8e91a25a28db783c2605aff30977 WHIRLPOOL 7022f3aabadffdfa2ef4c8219589e46fba2572d9ed4b52591f6516a61d4895b39d637d88535ba83881db5d48661e34ca6ff2f22a6819dbec015af979721a0f53 |
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DIST lammps-21Aug15.tar.gz 87096749 SHA256 46f68e7b61e50ab3e790c53cadd82fde7c7aa58aa73e8a3257f24facff2ed0a4 SHA512 b1dd90890c43a6cf55a57a61279dcc4c10fdedb4ad90f225a06c0e93eb139d30f2d56baa233c081b38adeeb0a8419a0315ccc4b0fa15c3ffbf7db626ca261e9d WHIRLPOOL a1d7d4ab30f9ecca3fd64216e729fef6fa1b3f7a6698b9eaf104bcbfa03a66862cd8c5882e94f73e841064d94bf030aaf569ebb457d89fbd345b391f9cee6822 |
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DIST lammps-22Oct15.tar.gz 87938562 SHA256 8376b52e8eef4d1c3628c15ff358ecf74303e308566f41fd055701f6af3b6484 SHA512 cbe61420cccd11cd444423214802dfd2d1b2b1b28511a53dbf22e993fa3592404e8dda29fcb7bcd4e6e2d1e2251ddc6f020d48bafa66c8fceaa27d4af2e21640 WHIRLPOOL 11d09b18ff742d6ac4fcb400df93d7ac29144ee554f7241e58da80d039a99ef23b4b81709170ed12215693de97b6b48c9a6967d7d0539fd7f2f172a1e0a83661 |
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+DIST lammps-23Oct15.tar.gz 87933918 SHA256 3500cdeb22344c7f3a040834a232d6c5ddb9f601820794441fcc24dadedc49b6 SHA512 a26d214b3e7c47d63cf00a364753a829d1c8f0cf4f8b73e829a4463650303d6905b6c942df5890387413b44496c8615b286296b34df9181e54806bb2f361b39a WHIRLPOOL 9a2d6e8fb57f1af2969345d9b250ed1244d2e40c97d5e2994c0ef6225ca265b490809848faa7cdc29a3eaa7c51a6223320039863f6c382a1a51da6f474e52088 |
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DIST lammps-24Sep15.tar.gz 87307191 SHA256 e03cdeb2b3b6107d98969febea26575c85590603ab4f79d26efc46bac6d6cc60 SHA512 356dd556f845cec456865062375120c0898cef1870617d80b31b0e8e964585140120b21f891cd9b40ecde7aaf43beb34d7b15396830e08273624a9b14da551e4 WHIRLPOOL 667b8aaf927d268c569a192c835b7dbdc80a0f25abb1f2c96007517ea218a69b2816dde4ebe28ca82974d01472c0e1126b67e89a19fb3ef49e4020f3d9c69fba |
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+DIST lammps-26Oct15.tar.gz 89265403 SHA256 c69356b3056881cbbb7eb659eb9cd4fc9d86e7f010502fe47c91ed865cbabea7 SHA512 738cd9fb7b11cb1e7304814ac4463d534f0a5dda1c70cc483d3c19b038c15cd61a2c03c6972cccc69afbe42d88bf01ef33d0972bba9516a840026891fc3f144a WHIRLPOOL c7c7882e32b026cdba0d5bceb1ecfa4127e77edeb9d567760e19d6103109fdf9cefe79a17fd6e3291d04347984cfdb1a999136ead0be20f0173a73e53f106d95 |
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DIST lammps-29Aug15.tar.gz 87253305 SHA256 fff69b47c40936d4ccd90a8443ce5bb1bcf4cb449ae06a5822c1b11a2ab2dd67 SHA512 991c56608a3288ebdcd2fb0857c595d42047b5ed0780b6d4ddb98388627499727b6c04fe0eff3e7221238dba2a8601f0b4b4067b5aa5ec2f356b4ee13f6c129c WHIRLPOOL 88da74fa65aeb187330439417512d516fe8adf4a5df4be48fdafafa198e8c4d657ecce7f04f749d77cb2f8a7881ac47f4604cf6bc8eb3ca8b2cbc7988d866a87 |
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DIST lammps-4Sep15.tar.gz 87259558 SHA256 8652c801e4ce8b6b7d42a6c71f76b68a6e741dc8efb8d7d3dad36b624fe8f150 SHA512 ee730c8bd96e14931192a68c12e4ebde301cc3525b20816d051059f155b70c6edcea7dc2ed911e0b89685d751cd5a74b4bb5eedd6c16a042a2191bf8a9665fc9 WHIRLPOOL 271ac0d74e03d3e3e118a8b2385d98ce3f566ead67f1c329a219c265f886dc267b11be17c2caa52749ebac212bbc7456fba2d0d6ec69cd25815316e601b3360a |
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DIST lammps-5Oct15.tar.gz 88451532 SHA256 a76f92ae05b99f9257abf7d79d9365c5743fa5a16b941a5e40f74036c5879211 SHA512 e0a034778cd5e3b9a27c9fc6257f1f7a6a9161732cd83bac2c4b0f82c39d5a6a385bb4640322478bfbe9467afb28b998cd19108b3d4a21e369b80c39a486e065 WHIRLPOOL 291e7820d4736421aeda9a1295854bd7b52d8ca3f14900e9394373410ee5db02ad6ab53991cf4dc8e73328b24fa44659d10693aca7cb48301227299ad622ce31 |
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|
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diff --git a/sci-physics/lammps/lammps-20151023.ebuild b/sci-physics/lammps/lammps-20151023.ebuild |
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new file mode 100644 |
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index 0000000..39fd779 |
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--- /dev/null |
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+++ b/sci-physics/lammps/lammps-20151023.ebuild |
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@@ -0,0 +1,241 @@ |
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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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+ 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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+ 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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+ |
154 |
+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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+ |
161 |
+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\+=.*$:voronoi_SYSPATH =:' \ |
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+ lib/voronoi/Makefile.lammps || die |
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+ |
168 |
+ # Fix missing .so name. |
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+ sed -i \ |
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+ -e 's:SHLIBFLAGS\s\+=\s\+:SHLIBFLAGS = -Wl,-soname,liblammps.so.0 :' \ |
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+ src/MAKE/Makefile.serial || die |
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+ |
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+ # Fix makefile in tools. |
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+ sed -i \ |
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+ -e 's:g++:$(CXX) $(CXXFLAGS):' \ |
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+ -e 's:gcc:$(CC) $(CCFLAGS):' \ |
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+ -e 's:ifort:$(FC) $(FCFLAGS):' \ |
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+ tools/Makefile || die |
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+ |
180 |
+ # Patch python. |
181 |
+ epatch "${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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+ |
193 |
+ # Compile stubs for serial version. |
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+ use mpi || lmp_emake -C src mpi-stubs |
195 |
+ |
196 |
+ elog "Building packages..." |
197 |
+ lmp_build_packages |
198 |
+ |
199 |
+ if use static-libs; then |
200 |
+ # Build static library. |
201 |
+ elog "Building static library..." |
202 |
+ lmp_emake -C src mode=lib serial |
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+ fi |
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+ |
205 |
+ # Clean out packages (that's not done by the build system with the clean |
206 |
+ # target), so we can rebuild the packages with -fPIC. |
207 |
+ elog "Cleaning packages..." |
208 |
+ lmp_clean_packages |
209 |
+ |
210 |
+ # The build system does not rebuild the packages with -fPIC, adding flag |
211 |
+ # manually. |
212 |
+ append-cxxflags -fPIC |
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+ append-fflags -fPIC |
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+ |
215 |
+ # Compile stubs for serial version. |
216 |
+ use mpi || lmp_emake -C src mpi-stubs |
217 |
+ |
218 |
+ 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 |
232 |
+ 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/$(get_libdir)/liblammps.so.0 |
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+ newbin src/lmp_serial lmp |
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+ dobin tools/binary2txt |
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+ dobin tools/chain |
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+ dobin tools/data2xmovie |
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+ dobin tools/micelle2d |
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+ # Don't forget to add header files of optional packages as they are added |
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+ # to this ebuild. There may also be .mod files from Fortran based |
254 |
+ # packages. |
255 |
+ insinto "/usr/include/${PN}" |
256 |
+ doins -r src/*.h lib/meam/*.mod |
257 |
+ |
258 |
+ local LAMMPS_POTENTIALS="usr/share/${PN}/potentials" |
259 |
+ insinto "/${LAMMPS_POTENTIALS}" |
260 |
+ doins potentials/* |
261 |
+ echo "LAMMPS_POTENTIALS=${EROOT}${LAMMPS_POTENTIALS}" > 99lammps |
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+ doenvd 99lammps |
263 |
+ |
264 |
+ # Install python script. |
265 |
+ use python && python_foreach_impl python_domodule python/lammps.py |
266 |
+ |
267 |
+ if use examples; then |
268 |
+ local LAMMPS_EXAMPLES="/usr/share/${PN}/examples" |
269 |
+ insinto "${LAMMPS_EXAMPLES}" |
270 |
+ doins -r examples/* |
271 |
+ fi |
272 |
+ |
273 |
+ dodoc README |
274 |
+ if use doc; then |
275 |
+ dodoc doc/Manual.pdf |
276 |
+ dohtml -r doc/* |
277 |
+ fi |
278 |
+} |
279 |
|
280 |
diff --git a/sci-physics/lammps/lammps-20151026.ebuild b/sci-physics/lammps/lammps-20151026.ebuild |
281 |
new file mode 100644 |
282 |
index 0000000..39fd779 |
283 |
--- /dev/null |
284 |
+++ b/sci-physics/lammps/lammps-20151026.ebuild |
285 |
@@ -0,0 +1,241 @@ |
286 |
+# Copyright 1999-2015 Gentoo Foundation |
287 |
+# Distributed under the terms of the GNU General Public License v2 |
288 |
+# $Id$ |
289 |
+ |
290 |
+EAPI=5 |
291 |
+ |
292 |
+PYTHON_COMPAT=( python{2_7,3_3} ) |
293 |
+ |
294 |
+inherit eutils flag-o-matic fortran-2 multilib python-r1 |
295 |
+ |
296 |
+convert_month() { |
297 |
+ local months=( "" Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec ) |
298 |
+ echo ${months[${1#0}]} |
299 |
+} |
300 |
+ |
301 |
+MY_P=${PN}-$((10#${PV:6:2}))$(convert_month ${PV:4:2})${PV:2:2} |
302 |
+ |
303 |
+DESCRIPTION="Large-scale Atomic/Molecular Massively Parallel Simulator" |
304 |
+HOMEPAGE="http://lammps.sandia.gov/" |
305 |
+SRC_URI="http://lammps.sandia.gov/tars/${MY_P}.tar.gz" |
306 |
+ |
307 |
+LICENSE="GPL-2" |
308 |
+SLOT="0" |
309 |
+KEYWORDS="~amd64 ~x86" |
310 |
+IUSE="doc examples gzip lammps-memalign mpi python static-libs" |
311 |
+ |
312 |
+DEPEND=" |
313 |
+ mpi? ( |
314 |
+ virtual/blas |
315 |
+ virtual/lapack |
316 |
+ virtual/mpi |
317 |
+ ) |
318 |
+ gzip? ( app-arch/gzip ) |
319 |
+ sci-libs/voro++ |
320 |
+ python? ( ${PYTHON_DEPS} ) |
321 |
+ " |
322 |
+RDEPEND="${DEPEND}" |
323 |
+ |
324 |
+REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )" |
325 |
+ |
326 |
+S="${WORKDIR}/${MY_P}" |
327 |
+ |
328 |
+lmp_emake() { |
329 |
+ local LAMMPS_INCLUDEFLAGS |
330 |
+ LAMMPS_INCLUDEFLAGS="$(usex gzip '-DLAMMPS_GZIP' '')" |
331 |
+ LAMMPS_INCLUDEFLAGS+="$(usex lammps-memalign ' -DLAMMPS_MEMALIGN=64' '')" |
332 |
+ |
333 |
+ # The lammps makefile uses CC to indicate the C++ compiler. |
334 |
+ emake \ |
335 |
+ ARCHIVE=$(tc-getAR) \ |
336 |
+ CC=$(usex mpi "mpic++" "$(tc-getCXX)") \ |
337 |
+ F90=$(usex mpi "mpif90" "$(tc-getFC)") \ |
338 |
+ LINK=$(usex mpi "mpic++" "$(tc-getCXX)") \ |
339 |
+ CCFLAGS="${CXXFLAGS}" \ |
340 |
+ F90FLAGS="${FCFLAGS}" \ |
341 |
+ LINKFLAGS="${LDFLAGS}" \ |
342 |
+ LMP_INC="${LAMMPS_INCLUDEFLAGS}" \ |
343 |
+ MPI_INC=$(usex mpi "" "-I../STUBS") \ |
344 |
+ MPI_PATH=$(usex mpi "" "-L../STUBS") \ |
345 |
+ MPI_LIB=$(usex mpi "" "-lmpi_stubs") \ |
346 |
+ user-atc_SYSLIB="$(usex mpi "$($(tc-getPKG_CONFIG) --libs blas) $($(tc-getPKG_CONFIG) --libs lapack)" '')"\ |
347 |
+ "$@" |
348 |
+} |
349 |
+ |
350 |
+lmp_activate_packages() { |
351 |
+ # Build packages |
352 |
+ lmp_emake -C src yes-asphere |
353 |
+ lmp_emake -C src yes-body |
354 |
+ lmp_emake -C src yes-class2 |
355 |
+ lmp_emake -C src yes-colloid |
356 |
+ lmp_emake -C src yes-coreshell |
357 |
+ lmp_emake -C src yes-dipole |
358 |
+ lmp_emake -C src yes-fld |
359 |
+ #lmp_emake -C src yes-gpu |
360 |
+ lmp_emake -C src yes-granular |
361 |
+ # Need OpenKIM external dependency. |
362 |
+ #lmp_emake -C src yes-kim |
363 |
+ # Need Kokkos external dependency. |
364 |
+ #lmp_emake -C src yes-kokkos |
365 |
+ lmp_emake -C src yes-kspace |
366 |
+ lmp_emake -C src yes-manybody |
367 |
+ lmp_emake -C src yes-mc |
368 |
+ lmp_emake -C src yes-meam |
369 |
+ lmp_emake -C src yes-misc |
370 |
+ lmp_emake -C src yes-molecule |
371 |
+ #lmp_emake -C src yes-mpiio |
372 |
+ lmp_emake -C src yes-opt |
373 |
+ lmp_emake -C src yes-peri |
374 |
+ lmp_emake -C src yes-poems |
375 |
+ lmp_emake -C src yes-qeq |
376 |
+ lmp_emake -C src yes-reax |
377 |
+ lmp_emake -C src yes-replica |
378 |
+ lmp_emake -C src yes-rigid |
379 |
+ lmp_emake -C src yes-shock |
380 |
+ lmp_emake -C src yes-snap |
381 |
+ lmp_emake -C src yes-srd |
382 |
+ lmp_emake -C src yes-voronoi |
383 |
+ lmp_emake -C src yes-xtc |
384 |
+ |
385 |
+ if use mpi; then |
386 |
+ lmp_emake -C src yes-user-atc |
387 |
+ fi |
388 |
+ lmp_emake -C src yes-user-eff |
389 |
+ lmp_emake -C src yes-user-fep |
390 |
+ use mpi && lmp_emake -C src yes-user-lb |
391 |
+ lmp_emake -C src yes-user-phonon |
392 |
+ lmp_emake -C src yes-user-sph |
393 |
+} |
394 |
+ |
395 |
+lmp_build_packages() { |
396 |
+ lmp_emake -C lib/meam -j1 -f Makefile.gfortran |
397 |
+ lmp_emake -C lib/poems -f Makefile.g++ |
398 |
+ lmp_emake -C lib/reax -j1 -f Makefile.gfortran |
399 |
+ use mpi && lmp_emake -C lib/atc -f Makefile.g++ |
400 |
+} |
401 |
+ |
402 |
+lmp_clean_packages() { |
403 |
+ lmp_emake -C lib/meam -f Makefile.gfortran clean |
404 |
+ lmp_emake -C lib/poems -f Makefile.g++ clean |
405 |
+ lmp_emake -C lib/reax -f Makefile.gfortran clean |
406 |
+ use mpi && lmp_emake -C lib/atc -f Makefile.g++ clean |
407 |
+} |
408 |
+ |
409 |
+src_prepare() { |
410 |
+ # Fix inconsistent use of SHFLAGS. |
411 |
+ sed -i \ |
412 |
+ -e 's:voronoi_SYSINC\s\+=.*$:voronoi_SYSINC = -I/usr/include/voro++:' \ |
413 |
+ -e 's:voronoi_SYSPATH\s\+=.*$:voronoi_SYSPATH =:' \ |
414 |
+ lib/voronoi/Makefile.lammps || die |
415 |
+ |
416 |
+ # Fix missing .so name. |
417 |
+ sed -i \ |
418 |
+ -e 's:SHLIBFLAGS\s\+=\s\+:SHLIBFLAGS = -Wl,-soname,liblammps.so.0 :' \ |
419 |
+ src/MAKE/Makefile.serial || die |
420 |
+ |
421 |
+ # Fix makefile in tools. |
422 |
+ sed -i \ |
423 |
+ -e 's:g++:$(CXX) $(CXXFLAGS):' \ |
424 |
+ -e 's:gcc:$(CC) $(CCFLAGS):' \ |
425 |
+ -e 's:ifort:$(FC) $(FCFLAGS):' \ |
426 |
+ tools/Makefile || die |
427 |
+ |
428 |
+ # Patch python. |
429 |
+ epatch "${FILESDIR}/lammps-python3-r1.patch" |
430 |
+ epatch "${FILESDIR}/python-shebang.patch" |
431 |
+} |
432 |
+ |
433 |
+src_compile() { |
434 |
+ # Fix atc... |
435 |
+ append-cxxflags -I../../src |
436 |
+ |
437 |
+ # Acticate packages. |
438 |
+ elog "Activating lammps packages..." |
439 |
+ lmp_activate_packages |
440 |
+ |
441 |
+ # Compile stubs for serial version. |
442 |
+ use mpi || lmp_emake -C src mpi-stubs |
443 |
+ |
444 |
+ elog "Building packages..." |
445 |
+ lmp_build_packages |
446 |
+ |
447 |
+ if use static-libs; then |
448 |
+ # Build static library. |
449 |
+ elog "Building static library..." |
450 |
+ lmp_emake -C src mode=lib serial |
451 |
+ fi |
452 |
+ |
453 |
+ # Clean out packages (that's not done by the build system with the clean |
454 |
+ # target), so we can rebuild the packages with -fPIC. |
455 |
+ elog "Cleaning packages..." |
456 |
+ lmp_clean_packages |
457 |
+ |
458 |
+ # The build system does not rebuild the packages with -fPIC, adding flag |
459 |
+ # manually. |
460 |
+ append-cxxflags -fPIC |
461 |
+ append-fflags -fPIC |
462 |
+ |
463 |
+ # Compile stubs for serial version. |
464 |
+ use mpi || lmp_emake -C src mpi-stubs |
465 |
+ |
466 |
+ elog "Building packages..." |
467 |
+ lmp_build_packages |
468 |
+ |
469 |
+ # Build shared library. |
470 |
+ elog "Building shared library..." |
471 |
+ lmp_emake -C src mode=shlib serial |
472 |
+ |
473 |
+ # Compile main executable. The shared library is always built, and |
474 |
+ # mode=shexe is simply a way to re-use the object files built in the |
475 |
+ # "shlib" step when linking the executable. The executable is not actually |
476 |
+ # using the shared library. If we have built the static library, then we |
477 |
+ # link that into the executable. |
478 |
+ elog "Linking executable..." |
479 |
+ if use static-libs; then |
480 |
+ lmp_emake -C src mode=exe serial |
481 |
+ else |
482 |
+ lmp_emake -C src mode=shexe serial |
483 |
+ fi |
484 |
+ |
485 |
+ # Compile tools. |
486 |
+ elog "Building tools..." |
487 |
+ lmp_emake -C tools binary2txt chain data2xmovie micelle2d |
488 |
+} |
489 |
+ |
490 |
+src_install() { |
491 |
+ use static-libs && newlib.a src/liblammps_serial.a liblammps.a |
492 |
+ newlib.so src/liblammps_serial.so liblammps.so.0.0.0 |
493 |
+ dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so |
494 |
+ dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so.0 |
495 |
+ newbin src/lmp_serial lmp |
496 |
+ dobin tools/binary2txt |
497 |
+ dobin tools/chain |
498 |
+ dobin tools/data2xmovie |
499 |
+ dobin tools/micelle2d |
500 |
+ # Don't forget to add header files of optional packages as they are added |
501 |
+ # to this ebuild. There may also be .mod files from Fortran based |
502 |
+ # packages. |
503 |
+ insinto "/usr/include/${PN}" |
504 |
+ doins -r src/*.h lib/meam/*.mod |
505 |
+ |
506 |
+ local LAMMPS_POTENTIALS="usr/share/${PN}/potentials" |
507 |
+ insinto "/${LAMMPS_POTENTIALS}" |
508 |
+ doins potentials/* |
509 |
+ echo "LAMMPS_POTENTIALS=${EROOT}${LAMMPS_POTENTIALS}" > 99lammps |
510 |
+ doenvd 99lammps |
511 |
+ |
512 |
+ # Install python script. |
513 |
+ use python && python_foreach_impl python_domodule python/lammps.py |
514 |
+ |
515 |
+ if use examples; then |
516 |
+ local LAMMPS_EXAMPLES="/usr/share/${PN}/examples" |
517 |
+ insinto "${LAMMPS_EXAMPLES}" |
518 |
+ doins -r examples/* |
519 |
+ fi |
520 |
+ |
521 |
+ dodoc README |
522 |
+ if use doc; then |
523 |
+ dodoc doc/Manual.pdf |
524 |
+ dohtml -r doc/* |
525 |
+ fi |
526 |
+} |