[gentoo-commits] repo/gentoo:master commit in: sci-physics/lammps/

["Christoph Junghans" <junghans@gentoo.org>]

commit:     5d6b2bf37b20913c803661b0525087922900cb65
Author:     Christoph Junghans <junghans <AT> gentoo <DOT> org>
AuthorDate: Thu Mar  5 00:30:34 2020 +0000
Commit:     Christoph Junghans <junghans <AT> gentoo <DOT> org>
CommitDate: Thu Mar  5 00:31:11 2020 +0000
URL:        https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=5d6b2bf3

sci-physics/lammps: version bump

Package-Manager: Portage-2.3.84, Repoman-2.3.20
Signed-off-by: Christoph Junghans <junghans <AT> gentoo.org>

 sci-physics/lammps/Manifest               |   2 +
 sci-physics/lammps/lammps-20200303.ebuild | 130 ++++++++++++++++++++++++++++++
 2 files changed, 132 insertions(+)

diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest
index 3909bb299f9..9265c08f59f 100644
--- a/sci-physics/lammps/Manifest
+++ b/sci-physics/lammps/Manifest
@@ -6,6 +6,8 @@ DIST lammps-patch_22Feb2018.tar.gz 91869050 BLAKE2B 09d364b489d4402145b879ca40b2
 DIST lammps-patch_5Jun2019.tar.gz 106437193 BLAKE2B ce2a89f58fcdc29fbfc6d5e8769e36402569e93182a19835a0482b228ae9f568c1b56d2fc5eb3dac8e94a1289b430279d88c15284e07b5f62049aaf86cca29d3 SHA512 d72a5de3068a902cd8a825c97cd071331d5e3c16429531809178c43930b363f6549bd6802b552c2667e8882f7f21c90bd815072deb5ac19c8687060c796e58b4
 DIST lammps-patch_7Aug2019.tar.gz 105303933 BLAKE2B 8609251a919a88da64f2c0578414567141f128bbce3a447be09a99fb1f96620c15db29b4a312afc536f60237f3010a0753dfefa09d0bdfb3222b8f1491995c70 SHA512 61fff23c90a0f9029363cb90ff972e7e97b0f3be6a8153263b6be4f11960603af7f6c8b26a76b8bdcf25009c68a7a7fab3405a3f47b923695798a60723694001
 DIST lammps-patch_8Mar2018.tar.gz 91878683 BLAKE2B a4cf307769b1ac27c9cbe781a70f307d5275d2ccd4f6f77a2a21f00413ffa0af499577207afd23afd95ef6126071e8b779f6c52d50ff7117afb63161613c9f5b SHA512 57885d12e9e0ea9a6735cc2f7a2a8a9314dacbe9eaf5a46cb6d20fd7e2d0e8b0ebb3e24731eb750861973efe4d3cf0cf5a739cc9d51407f26bf3d556243c186f
+DIST lammps-stable_3Mar2020.tar.gz 126001870 BLAKE2B 35ed6ff208fd6dcc8eae50b8e0562a6a0771aa6419c0225353f648d95512ca64b22250ad4a3f9b836b9a25a6838e24e070a1d190fdc02b896dc1ed9838648f01 SHA512 6608cd9f6ea18d8acb55d611a560cb4b329043b41aca23fafd91fac0dfbde5a5286e1a6563bd16b2414bb3bf95929e3a2f270a0b023ce5ede515eb3353d56f04
 DIST lammps-testing-7869c75cac38cb8a3d2ef7747ea12ec5812f5151.tar.gz 54374284 BLAKE2B a223ef3926540660ce28fd2673667840002f6bfbbd5565deb9fb01b994085eb4d6cd24807fab49117a1b328f151d1511b7aa4d2fcdd443d20927112b83d029f0 SHA512 c996f7109d6467ae8e6a8c187485afb7c55b6dcf2b2e7003a8edd271e7f7dfe275079fbb0d680455628c8fd2eb87640284e8a92ffe095fcb398133be587af57a
 DIST lammps-testing-827be7af84ca100d394ea1cf6d3bc49f6a8eef92.tar.gz 55706643 BLAKE2B 7f2753759e1048ee9af58f1b210fe42972cc40b6df3ab5495f66bcfd10f4818f6e2c4e27f759d6ca302024531849286c4709a869984bea3d385cb44412d4d668 SHA512 bfffb0501b7b254dfc2cfcd12945b14766c1addf680d1140a78116b97a2a70795244f3a5a439aaf69ae014e35c454a48e028ca8aa65179e5da5039d6f1676e02
 DIST lammps-testing-d0394a77fa2b4b2d545a73ea092cf6de7616aac8.tar.gz 55715042 BLAKE2B 326f0357b555c030f667c502fd2c2330aa588c4a1224434ef30637ad8c6be49a5b8ee58cbc525b874f665903cf21494b52403c3a53ec0898a8cf81906c614833 SHA512 4a980578ce584b5b9334b4177f4f9188f00ac50ca916ce63a4d2ef034a4fa218366a8f32cc7dc29dc99e6b01e40cf8c8bbf15566840fe07fc5c6c2e8c55ece93
+DIST lammps-testing-stable_3Mar2020.tar.gz 55729550 BLAKE2B d0de8efa83342b4a350f17a43d3fe96011534b3f410beb295e396a45200ea56298c14664b290b2e30ab4f2fd70b92c01c73927b2878e8171a166dedee8ecf379 SHA512 e3dc592ce57ae625eb66ddd9ca80d7bbaca57c47a07166a7196dcc3074b574a497e706da8baf93b5deacdf588702ceb141014533ac2aaccdd011836fb34943b9

diff --git a/sci-physics/lammps/lammps-20200303.ebuild b/sci-physics/lammps/lammps-20200303.ebuild
new file mode 100644
index 00000000000..025056ed130
--- /dev/null
+++ b/sci-physics/lammps/lammps-20200303.ebuild
@@ -0,0 +1,130 @@
+# Copyright 1999-2020 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=6
+
+PYTHON_COMPAT=( python3_{6,7} )
+
+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="stable_$((10#${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="https://lammps.sandia.gov/"
+SRC_URI="https://github.com/lammps/lammps/archive/${MY_PV}.tar.gz -> ${MY_P}.tar.gz
+	test? ( https://github.com/lammps/lammps-testing/archive/${MY_PV}.tar.gz -> ${PN}-testing-${MY_PV}.tar.gz )"
+
+LICENSE="GPL-2"
+SLOT="0"
+KEYWORDS="~amd64 ~x86"
+IUSE="cuda examples gzip lammps-memalign mpi netcdf python test"
+RESTRICT="!test? ( 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}/${MY_P}/cmake"
+
+src_configure() {
+	local mycmakeargs=(
+		-DCMAKE_INSTALL_SYSCONFDIR="${EPREFIX}/etc"
+		-DBUILD_SHARED_LIBS=ON
+		-DBUILD_MPI=$(usex mpi)
+		-DBUILD_LIB=ON
+		-DPKG_GPU=$(usex cuda)
+		-DGPU_API=CUDA
+		-DENABLE_TESTING=$(usex test)
+		-DLAMMPS_TESTING_SOURCE_DIR=$(echo "${WORKDIR}"/lammps-testing-*)
+		-DPKG_ASPHERE=ON
+		-DPKG_BODY=ON
+		-DPKG_CLASS2=ON
+		-DPKG_COLLOID=ON
+		-DPKG_COMPRESS=ON
+		-DPKG_CORESHELL=ON
+		-DPKG_DIPOLE=ON
+		-DPKG_GRANULAR=ON
+		-DPKG_KSPACE=ON
+		-DFFT=FFTW3
+		-DPKG_MANYBODY=ON
+		-DPKG_MC=ON
+		-DPKG_MEAM=ON
+		-DPKG_MISC=ON
+		-DPKG_MOLECULE=ON
+		-DPKG_PERI=ON
+		-DPKG_QEQ=ON
+		-DPKG_REAX=ON
+		-DPKG_REPLICA=ON
+		-DPKG_RIGID=ON
+		-DPKG_SHOCK=ON
+		-DPKG_SNAP=ON
+		-DPKG_SRD=ON
+		-DPKG_PYTHON=ON
+		-DPKG_MPIIO=$(usex mpi)
+		-DPKG_VORONOI=ON
+		-DPKG_USER-ATC=ON
+		-DPKG_USER-AWPMD=ON
+		-DPKG_USER-CGDNA=ON
+		-DPKG_USER-CGSDK=ON
+		-DPKG_USER-COLVARS=ON
+		-DPKG_USER-DIFFRACTION=ON
+		-DPKG_USER-DPD=ON
+		-DPKG_USER-DRUDE=ON
+		-DPKG_USER-EFF=ON
+		-DPKG_USER-FEP=ON
+		-DPKG_USER-H5MD=$(usex mpi)
+		-DPKG_USER-LB=$(usex mpi)
+		-DPKG_USER-MANIFOLD=ON
+		-DPKG_USER-MEAMC=ON
+		-DPKG_USER-MGPT=ON
+		-DPKG_USER-MISC=ON
+		-DPKG_USER-MOLFILE=ON
+		-DPKG_USER-NETCDF=$(usex netcdf)
+		-DPKG_USER-PHONON=ON
+		-DPKG_USER-QTB=ON
+		-DPKG_USER-REAXC=ON
+		-DPKG_USER-SMD=ON
+		-DPKG_USER-SMTBQ=ON
+		-DPKG_USER-SPH=ON
+		-DPKG_USER-TALLY=ON
+	)
+	cmake-utils_src_configure
+}
+
+src_install() {
+	cmake-utils_src_install
+
+	# Install python script.
+	use python && python_foreach_impl python_domodule "${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
+}