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authorChristoph Junghans <junghans@gentoo.org>2018-01-26 20:07:16 -0700
committerChristoph Junghans <junghans@gentoo.org>2018-01-28 19:58:42 -0700
commit307e866d964377e434e66d5134dde840daa416c3 (patch)
treee102aa046c1d195adfe55819f433a99249643212 /sci-physics
parentnet-firewall/shorewall: Bump to v5.1.11.2 (diff)
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sci-physics/lammps: version bump
Package-Manager: Portage-2.3.19, Repoman-2.3.6
Diffstat (limited to 'sci-physics')
-rw-r--r--sci-physics/lammps/Manifest1
-rw-r--r--sci-physics/lammps/lammps-20180117.ebuild131
2 files changed, 132 insertions, 0 deletions
diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest
index 4f44c46a59c..66f3eaa1b88 100644
--- a/sci-physics/lammps/Manifest
+++ b/sci-physics/lammps/Manifest
@@ -18,4 +18,5 @@ DIST lammps-7Dec15.tar.gz 82168656 BLAKE2B c32a2f543ba5c9eaa96486f169228b4748d08
DIST lammps-8Dec15.tar.gz 90700099 BLAKE2B 04dcc39e9fb47e4033ba41eee7455d503c9c9616a11a2d8881948a2708bdde6c502ef1b7ab912c027c390bb40b927714de3fba91afdced0f26dfc0fa86775ed3 SHA512 0382683a363975bd27cc1722932cd5b8eda9933bc9c676af135d7e4d784acd93cf60b2b47a19dbb9e4a05e5cf2fbf6ccc2c2a914c39e92e87009e23ead2eb497
DIST lammps-9Dec15.tar.gz 82374079 BLAKE2B 8b5054b59162b98bf98980a8ece344af733ded5befe67404f03ed48c8191dbf640992b978f8fabcfb6936c876bf0e756aee68b4a50542dfc9c28f5d448846717 SHA512 a35ef5b3ee99162b96ce1a6d6cc3b0dc18bab7f693b824fc7ad52a7477234ed45c3081c399155725f1ebc3bd1bed312176f08d3fc807e7099d4b41b8f75fd11c
DIST lammps-9Jan17.tar.gz 109694893 BLAKE2B dc3af18d4a7db43d22bc4d2ed79366f7f1b73cd5f8951d289ce6ad0a572b14fd8f1bc946382afe9fc60bc46354beb374caf09d195419235e077bf9386259f194 SHA512 ea7c61bc9607ff0e4c0af5c1a668d400841dfc11c6d6aacc6131a48a5a0d11cb6857303626b583d5119e5257b5b338853c5afafcc3870bb30d5743ff5648348c
+DIST lammps-patch_17Jan2018.tar.gz 91721592 BLAKE2B d606a5fd699f3e7aaa777065532f778e96a5b21b88de3fcce69e79c4931fea233ed1ad68f56120865061623c6e33282b9f23f927a7a9820f8f824a241e5cd823 SHA512 533ada073882e9bfc6431db62c4899005983d9efbbb043bcb50b2b0a7af2b11c411bbcc6523b2ffbd5d46531b24573f4b98a07dc757bacbc2f27bb056d7956ff
DIST lammps-patch_1Sep2017.tar.gz 88751184 BLAKE2B 013ba612c67767c0e11b64f0b726a81c534ceb763ac9eba9a94ef9e02166278c28cb5937162b83f783b80fef6471b0e265e45245cc5594eaa2b27ec2d5f972cf SHA512 01b56484d6e9d03c0cdc2f8100f571d6e0a354b08bda7f22176744f2724e566443514e7d8abb0571d4207709155441644d4c6dbcf17ee2a8dc4f10cb6c3e8ac1
diff --git a/sci-physics/lammps/lammps-20180117.ebuild b/sci-physics/lammps/lammps-20180117.ebuild
new file mode 100644
index 00000000000..1f8951205bb
--- /dev/null
+++ b/sci-physics/lammps/lammps-20180117.ebuild
@@ -0,0 +1,131 @@
+# Copyright 1999-2018 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=6
+
+PYTHON_COMPAT=( python{2_7,3_4,3_5,3_6} )
+
+inherit cmake-utils fortran-2 python-r1
+
+convert_month() {
+ local months=( "" Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec )
+ echo ${months[${1#0}]}
+}
+
+MY_PV="patch_$((10#${PV:6:2}))$(convert_month ${PV:4:2})${PV:0:4}"
+MY_P="${PN}-${MY_PV}"
+
+DESCRIPTION="Large-scale Atomic/Molecular Massively Parallel Simulator"
+HOMEPAGE="http://lammps.sandia.gov/"
+SRC_URI="https://github.com/lammps/lammps/archive/${MY_PV}.tar.gz -> ${MY_P}.tar.gz"
+
+LICENSE="GPL-2"
+SLOT="0"
+KEYWORDS="~amd64 ~x86"
+IUSE="cuda examples gzip lammps-memalign mpi netcdf python test"
+
+DEPEND="
+ app-arch/gzip
+ media-libs/libpng:0
+ sys-libs/zlib
+ mpi? (
+ virtual/mpi
+ sci-libs/hdf5[mpi]
+ )
+ python? ( ${PYTHON_DEPS} )
+ sci-libs/voro++
+ virtual/blas
+ virtual/lapack
+ sci-libs/fftw:3.0
+ netcdf? ( sci-libs/netcdf )
+ cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1 )
+ dev-cpp/eigen:3
+ "
+RDEPEND="${DEPEND}"
+
+REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )"
+
+S="${WORKDIR}/${MY_P}/cmake"
+
+src_configure() {
+ local mycmakeargs=(
+ -DBUILD_SHARED_LIBS=ON
+ -DENABLE_MPI=$(usex mpi)
+ -DENABLE_GPU=$(usex cuda)
+ -DENABLE_TESTING=$(usex test)
+ -DENABLE_ASPHERE=ON
+ -DENABLE_BODY=ON
+ -DENABLE_CLASS2=ON
+ -DENABLE_COLLOID=ON
+ -DENABLE_COMPRESS=ON
+ -DENABLE_CORESHELL=ON
+ -DENABLE_DIPOLE=ON
+ -DENABLE_GRANULAR=ON
+ -DENABLE_KSPACE=ON
+ -DFFT=FFTW3
+ -DENABLE_MANYBODY=ON
+ -DENABLE_MC=ON
+ -DENABLE_MEAM=ON
+ -DENABLE_MISC=ON
+ -DLAMMPS_XDR=ON #630444
+ -DENABLE_MOLECULE=ON
+ -DENABLE_PERI=ON
+ -DENABLE_QEQ=ON
+ -DENABLE_REAX=ON
+ -DENABLE_REPLICA=ON
+ -DENABLE_RIGID=ON
+ -DENABLE_SHOCK=ON
+ -DENABLE_SNAP=ON
+ -DENABLE_SRD=ON
+ -DENABLE_PYTHON=ON
+ -DENABLE_MPIIO=$(usex mpi)
+ -DENABLE_VORONOI=ON
+ -DENABLE_USER-ATC=ON
+ -DENABLE_USER-AWPMD=ON
+ -DENABLE_USER-CGDNA=ON
+ -DENABLE_USER-CGSDK=ON
+ -DENABLE_USER-COLVARS=ON
+ -DENABLE_USER-DIFFRACTION=ON
+ -DENABLE_USER-DPD=ON
+ -DENABLE_USER-DRUDE=ON
+ -DENABLE_USER-EFF=ON
+ -DENABLE_USER-FEP=ON
+ -DENABLE_USER-H5MD=$(usex mpi)
+ -DENABLE_USER-LB=$(usex mpi)
+ -DENABLE_USER-MANIFOLD=ON
+ -DENABLE_USER-MEAMC=ON
+ -DENABLE_USER-MGPT=ON
+ -DENABLE_USER-MISC=ON
+ -DENABLE_USER-MOLFILE=ON
+ -DENABLE_USER-NETCDF=$(usex netcdf)
+ -DENABLE_USER-PHONON=ON
+ -DENABLE_USER-QTB=ON
+ -DENABLE_USER-REAXC=ON
+ -DENABLE_USER-SMD=ON
+ -DENABLE_USER-SMTBQ=ON
+ -DENABLE_USER-SPH=ON
+ -DENABLE_USER-TALLY=ON
+ )
+ cmake-utils_src_configure
+}
+
+src_install() {
+ cmake-utils_src_install
+
+ local LAMMPS_POTENTIALS="usr/share/${PN}/potentials"
+ insinto "/${LAMMPS_POTENTIALS}"
+ doins "${S}"/../potentials/*
+ echo "LAMMPS_POTENTIALS=${EROOT}${LAMMPS_POTENTIALS}" > 99lammps
+ doenvd 99lammps
+
+ # Install python script.
+ use python && python_foreach_impl python_domodule "${S}"/../python/lammps.py
+
+ if use examples; then
+ for d in examples bench; do
+ local LAMMPS_EXAMPLES="/usr/share/${PN}/${d}"
+ insinto "${LAMMPS_EXAMPLES}"
+ doins -r "${S}"/../${d}/*
+ done
+ fi
+}