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authorNicolas Bock <nicolasbock@gentoo.org>2017-11-19 08:09:45 -0700
committerNicolas Bock <nicolasbock@gentoo.org>2017-11-19 08:10:15 -0700
commitaa2e2c8265319b886a3ebc3f2cfc7451e16412eb (patch)
treefefcd4b36271ec8fb0766295a62d05f117179fe1 /sci-physics
parentmedia-sound/clementine: Switch 9999 to qt5 (diff)
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sci-physics/lammps: Include bench subdirectory
Using the `examples` USE flag did not include the `bench` subdirectory, which is needed for some of the examples. Fixes: #637672 Package-Manager: Portage-2.3.13, Repoman-2.3.3
Diffstat (limited to 'sci-physics')
-rw-r--r--sci-physics/lammps/lammps-20170901-r1.ebuild131
-rw-r--r--sci-physics/lammps/metadata.xml26
2 files changed, 144 insertions, 13 deletions
diff --git a/sci-physics/lammps/lammps-20170901-r1.ebuild b/sci-physics/lammps/lammps-20170901-r1.ebuild
new file mode 100644
index 00000000000..6d06f933ada
--- /dev/null
+++ b/sci-physics/lammps/lammps-20170901-r1.ebuild
@@ -0,0 +1,131 @@
+# Copyright 1999-2017 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
+}
diff --git a/sci-physics/lammps/metadata.xml b/sci-physics/lammps/metadata.xml
index 8f2d53d1312..be0e36d7abe 100644
--- a/sci-physics/lammps/metadata.xml
+++ b/sci-physics/lammps/metadata.xml
@@ -1,7 +1,7 @@
<?xml version="1.0" encoding="UTF-8"?>
<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
<pkgmetadata>
- <longdescription lang="en">
+ <longdescription lang="en">
LAMMPS is a classical molecular dynamics code, and an acronym for
Large-scale Atomic/Molecular Massively Parallel Simulator.
@@ -15,18 +15,18 @@
techniques and a spatial-decomposition of the simulation domain. The
code is designed to be easy to modify or extend with new functionality.
</longdescription>
- <use>
- <flag name="lammps-memalign">Enables the use of the posix_memalign()
+ <use>
+ <flag name="lammps-memalign">Enables the use of the posix_memalign()
call instead of malloc() when large chunks or memory are allocated
by LAMMPS. Aliengnment is on 16 byte boundaries.</flag>
- <flag name="cuda">Enable cuda non-bonded kernels</flag>
- </use>
- <maintainer type="person">
- <email>nicolasbock@gentoo.org</email>
- <name>Nicolas Bock</name>
- </maintainer>
-<maintainer type="project">
- <email>sci-physics@gentoo.org</email>
- <name>Gentoo Physics Project</name>
- </maintainer>
+ <flag name="cuda">Enable cuda non-bonded kernels</flag>
+ </use>
+ <maintainer type="person">
+ <email>nicolasbock@gentoo.org</email>
+ <name>Nicolas Bock</name>
+ </maintainer>
+ <maintainer type="project">
+ <email>sci-physics@gentoo.org</email>
+ <name>Gentoo Physics Project</name>
+ </maintainer>
</pkgmetadata>