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commit: 2c611553c4523191b2e9949de97db3166d14a3f0 |
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Author: Nicolas Bock <nicolasbock <AT> gentoo <DOT> org> |
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AuthorDate: Thu Sep 24 23:03:42 2015 +0000 |
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Commit: Nicolas Bock <nicolasbock <AT> gentoo <DOT> org> |
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CommitDate: Thu Sep 24 23:04:14 2015 +0000 |
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URL: https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=2c611553 |
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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-20150924.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 6145431..5562a01 100644 |
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--- a/sci-physics/lammps/Manifest |
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+++ b/sci-physics/lammps/Manifest |
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@@ -4,6 +4,7 @@ DIST lammps-11Sep15.tar.gz 87274144 SHA256 79a40bc395a9052345cf1c7caa8da69f6ec06 |
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DIST lammps-15May15.tar.gz 63835027 SHA256 0233ea98c7d77d31bd0a538bb674c0ee8f000f1d0ee1b8c049072873192aa228 SHA512 a23c16b98117590b15ca7662b878fb2f76ec41399c329c98deb48e28a0ffce293443269513a96c2503389894b598787b19dadc210d4b4dbc6a7432caf633e7d1 WHIRLPOOL 4c4edfd772bbf534e42fc43e1feaf3b8f76e74c58ec1e985e3c29ee0d8e64aa8c501b8e45e078643409c320a1d834b0d5eb699e7d1ec29df06be0126d12492f1 |
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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-24Sep15.tar.gz 87307191 SHA256 e03cdeb2b3b6107d98969febea26575c85590603ab4f79d26efc46bac6d6cc60 SHA512 356dd556f845cec456865062375120c0898cef1870617d80b31b0e8e964585140120b21f891cd9b40ecde7aaf43beb34d7b15396830e08273624a9b14da551e4 WHIRLPOOL 667b8aaf927d268c569a192c835b7dbdc80a0f25abb1f2c96007517ea218a69b2816dde4ebe28ca82974d01472c0e1126b67e89a19fb3ef49e4020f3d9c69fba |
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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-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-20150924.ebuild b/sci-physics/lammps/lammps-20150924.ebuild |
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new file mode 100644 |
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index 0000000..5400e87 |
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--- /dev/null |
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+++ b/sci-physics/lammps/lammps-20150924.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-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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+ # 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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+} |