From 623ee73d661e5ed8475cb264511f683407d87365 Mon Sep 17 00:00:00 2001 From: V3n3RiX Date: Sun, 12 Apr 2020 03:41:30 +0100 Subject: gentoo Easter resync : 12.04.2020 --- sci-physics/lammps/Manifest | 5 +- sci-physics/lammps/lammps-20200303.ebuild | 133 ++++++++++++++++++++++++++++++ sci-physics/lammps/metadata.xml | 1 + 3 files changed, 138 insertions(+), 1 deletion(-) create mode 100644 sci-physics/lammps/lammps-20200303.ebuild (limited to 'sci-physics/lammps') diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest index 4b37a5e28822..7a596e7c0853 100644 --- a/sci-physics/lammps/Manifest +++ b/sci-physics/lammps/Manifest @@ -13,9 +13,11 @@ 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 EBUILD lammps-20180117.ebuild 3057 BLAKE2B 7be21a634644d3202dfe7bb90dfb3a8d1e5f77e7d40aed32eaf519b4fc2bd31538e86b18d2986123c3fa3446a505594963fa61ee28ff7a6737c366f2eeace2f5 SHA512 b91322804f33e06ae7762ca2a52eb901c599b8ae24eec2d2fbbb0b5cb510757d3a77a7adc4d63ad5dd070f5a0d4530de772bda438142b88adc00595b264c24d9 EBUILD lammps-20180222.ebuild 3057 BLAKE2B 7be21a634644d3202dfe7bb90dfb3a8d1e5f77e7d40aed32eaf519b4fc2bd31538e86b18d2986123c3fa3446a505594963fa61ee28ff7a6737c366f2eeace2f5 SHA512 b91322804f33e06ae7762ca2a52eb901c599b8ae24eec2d2fbbb0b5cb510757d3a77a7adc4d63ad5dd070f5a0d4530de772bda438142b88adc00595b264c24d9 EBUILD lammps-20180308.ebuild 3057 BLAKE2B 7be21a634644d3202dfe7bb90dfb3a8d1e5f77e7d40aed32eaf519b4fc2bd31538e86b18d2986123c3fa3446a505594963fa61ee28ff7a6737c366f2eeace2f5 SHA512 b91322804f33e06ae7762ca2a52eb901c599b8ae24eec2d2fbbb0b5cb510757d3a77a7adc4d63ad5dd070f5a0d4530de772bda438142b88adc00595b264c24d9 @@ -25,4 +27,5 @@ EBUILD lammps-20181212.ebuild 2983 BLAKE2B 9a1c3616dc7b93c41a934e45f9cbdf642aa96 EBUILD lammps-20190605.ebuild 2983 BLAKE2B b1b61fea5f10e4161cd141c15ad5d39852469160c2647b88918fb7fc93d93ee085b1ae7df0de95be45e63d6689056a4065f4b1c272fc8dd6a758f2c624441291 SHA512 01510f78fec52d3799fc70397956da697ffe71bd67e49daa4cccfb68f62a371ccedf61257d58c026df0780dec3cf7cf5f180fcb6ebf956ee9234949341cd921e EBUILD lammps-20190807-r1.ebuild 2981 BLAKE2B 596bbab3fd8f1fc2e9704ff4f8a1820f60315f14f5d6ef3789f73cdc65ffeb2940d65f31dea29b729cbf88a2287791ba05a3b89e6a66bc694f6f47b8958be9d6 SHA512 a0f4c13dc9522fd12b683aedf8b8b4ce4f3cf7a94db166f7958beaede73d43ba021abb0b2cb2155faf101832f101adec741cf6ee9edb84e3a52205bf1de6fee9 EBUILD lammps-20190807.ebuild 2983 BLAKE2B dec7fed84824ca9ee695e25d54abeb6b767cfbf7e8889f0ea5f035817bd6b94cee61b1cf8c75d4ad39497f2b8fc81f2c538ee329ac4aafba6c829291ecd4c245 SHA512 57814b446487f1a9c35ff28549ad70af2c6628e2324048b84544ed10b578294bc870e22e481aeab91c4545d5d74ea45f0768d98f98c623175236b104f3bc41fd -MISC metadata.xml 1338 BLAKE2B 553629a0b3221db88a37cd6b0bfa806da9265caf2df038736211351a87ac34af5a98f0e7f3e34246d814a378cd64b1ed82d69f4c26e18c3a7700441f8be6fa2d SHA512 b3556e8444b4cb42d1fa80cc8735e11e07cd2928af67104d4518b874e167d5755840c3585e3ffefa88057f84d711cafe0a60405323b4ad6a9546c19d4a5d94bd +EBUILD lammps-20200303.ebuild 3048 BLAKE2B 03b75bd91e21bb2d765836176d8ac88b5ca80c9cc1b1091e6e81416826c43e055aab6116eab35f6954e6bfbba09da1cf5d78e9c54de1c40f26b0b58bef11f6eb SHA512 d4b71ccb1f776643edfae5dff74d36017a2da284982d3a0a4a0f2d7949324e37ab43a60cb57fd217605a517455f021987e27bd7551d15599694b6e3699628f2a +MISC metadata.xml 1400 BLAKE2B 799d1c7a8a17a78af7de38cba5058ebe2b79eb577f8bcfa918459bccedecf151adc9442fe2031f16c6215b9126045a7472cb91fdf0d9a68c6f22271a5a2a5226 SHA512 8f864d325dfcbba719be7f7860485810a63a685739d0f2a0ec45989362b3eec28351d4ad34f579572f638291f2bad96ac04ca6eacd4c886ffbb77fb6d06dbe12 diff --git a/sci-physics/lammps/lammps-20200303.ebuild b/sci-physics/lammps/lammps-20200303.ebuild new file mode 100644 index 000000000000..b159bd9a9469 --- /dev/null +++ b/sci-physics/lammps/lammps-20200303.ebuild @@ -0,0 +1,133 @@ +# 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 kokkos 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? ( ${PYTHON_DEPS} ) + sci-libs/voro++ + virtual/blas + virtual/lapack + sci-libs/fftw:3.0 + netcdf? ( sci-libs/netcdf ) + cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1 ) + kokkos? ( >=dev-cpp/kokkos-3.0.00 ) + dev-cpp/eigen:3 + " +RDEPEND="${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 "${WORKDIR}"/lammps-testing-*) + -DPKG_ASPHERE=ON + -DPKG_BODY=ON + -DPKG_CLASS2=ON + -DPKG_COLLOID=ON + -DPKG_COMPRESS=ON + -DPKG_CORESHELL=ON + -DPKG_DIPOLE=ON + -DPKG_GRANULAR=ON + -DPKG_KSPACE=ON + -DFFT=FFTW3 + -DPKG_KOKKOS=$(usex kokkos) + $(use kokkos && echo -DEXTERNAL_KOKKOS=ON) + -DPKG_MANYBODY=ON + -DPKG_MC=ON + -DPKG_MEAM=ON + -DPKG_MISC=ON + -DPKG_MOLECULE=ON + -DPKG_PERI=ON + -DPKG_QEQ=ON + -DPKG_REAX=ON + -DPKG_REPLICA=ON + -DPKG_RIGID=ON + -DPKG_SHOCK=ON + -DPKG_SNAP=ON + -DPKG_SRD=ON + -DPKG_PYTHON=ON + -DPKG_MPIIO=$(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 +} diff --git a/sci-physics/lammps/metadata.xml b/sci-physics/lammps/metadata.xml index be0e36d7abee..274aacacf7b6 100644 --- a/sci-physics/lammps/metadata.xml +++ b/sci-physics/lammps/metadata.xml @@ -20,6 +20,7 @@ call instead of malloc() when large chunks or memory are allocated by LAMMPS. Aliengnment is on 16 byte boundaries. Enable cuda non-bonded kernels + Enable kokkos non-bonded kernels nicolasbock@gentoo.org -- cgit v1.2.3