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author | Nicolas Bock <nicolasbock@gmail.com> | 2013-07-03 09:25:50 -0600 |
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committer | Nicolas Bock <nicolasbock@gmail.com> | 2013-07-03 09:25:50 -0600 |
commit | 9c9f63650c60fe29306477afb94ac5b66b808e90 (patch) | |
tree | ab2f5cd39ac8fe54547167c3a98ccb803347b280 /sci-physics | |
parent | dev-lang/julia update ebuild so that it builds (diff) | |
download | sci-9c9f63650c60fe29306477afb94ac5b66b808e90.tar.gz sci-9c9f63650c60fe29306477afb94ac5b66b808e90.tar.bz2 sci-9c9f63650c60fe29306477afb94ac5b66b808e90.zip |
Version bump to 1-Jul-2013.
Package-Manager: portage-2.2.0_alpha186
Diffstat (limited to 'sci-physics')
-rw-r--r-- | sci-physics/lammps/ChangeLog | 9 | ||||
-rw-r--r-- | sci-physics/lammps/Manifest | 1 | ||||
-rw-r--r-- | sci-physics/lammps/lammps-20130701.ebuild | 105 | ||||
-rw-r--r-- | sci-physics/lammps/metadata.xml | 31 |
4 files changed, 146 insertions, 0 deletions
diff --git a/sci-physics/lammps/ChangeLog b/sci-physics/lammps/ChangeLog new file mode 100644 index 000000000..2f4ea9eb9 --- /dev/null +++ b/sci-physics/lammps/ChangeLog @@ -0,0 +1,9 @@ +# ChangeLog for sci-physics/lammps +# Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2 +# $Header: $ + +*lammps-20130701 (03 Jul 2013) + + 03 Jul 2013; Nicolas Bock <nicolasbock@gmail.com> +lammps-20130701.ebuild, + +metadata.xml: + Version bump to 1-Jul-2013. diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest new file mode 100644 index 000000000..2e2bd893c --- /dev/null +++ b/sci-physics/lammps/Manifest @@ -0,0 +1 @@ +DIST lammps-1Jul13.tar.gz 47784757 SHA256 9a41b6bdc6b5288e711d0ff877f18a028a6ae9981c3cf7b7ab77df344d5ac5e2 SHA512 de9dd48926a53127f53862df7f604599e0ec6cbe6e7661b83126239d5c63775e76c12e6f0677d286204696fb1734cc57370483f052b1060a5db9d8dc3765ae84 WHIRLPOOL 05eb83d8fe4fb7affe8331b987c6d87d3437fe265e1f50554970265ed4df1dd22d931e9bb8461df6e0ea3d19bb3458623dc40b0ee1a13b297ad3e3a611055dda diff --git a/sci-physics/lammps/lammps-20130701.ebuild b/sci-physics/lammps/lammps-20130701.ebuild new file mode 100644 index 000000000..4793d8305 --- /dev/null +++ b/sci-physics/lammps/lammps-20130701.ebuild @@ -0,0 +1,105 @@ +# Copyright 1999-2013 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 +# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/lammps-20130526.ebuild,v 1.1 2013/06/26 23:53:11 ottxor Exp $ + +EAPI=5 + +FORTRAN_NEEDED="package-meam" + +inherit eutils fortran-2 + +convert_month() { + case $1 in + 01) echo Jan + ;; + 02) echo Feb + ;; + 03) echo Mar + ;; + 04) echo Apr + ;; + 05) echo May + ;; + 06) echo Jun + ;; + 07) echo Jul + ;; + 08) echo Aug + ;; + 09) echo Sep + ;; + 10) echo Oct + ;; + 11) echo Nov + ;; + 12) echo Dec + ;; + *) echo unknown + ;; + esac +} + +MY_P=${PN}-$((${PV:6:2}))$(convert_month ${PV:4:2})${PV:2:2} + +DESCRIPTION="Large-scale Atomic/Molecular Massively Parallel Simulator" +HOMEPAGE="http://lammps.sandia.gov/" +SRC_URI="http://lammps.sandia.gov/tars/${MY_P}.tar.gz" + +LICENSE="GPL-2" +SLOT="0" +KEYWORDS="~amd64" +IUSE="doc examples gzip lammps-memalign mpi package-dipole package-meam package-rigid" + +DEPEND="mpi? ( virtual/mpi )" +RDEPEND="${DEPEND}" + +S="${WORKDIR}/${MY_P}" + +lmp_emake() { + local LAMMPS_INCLUDEFLAGS="$(usex gzip '-DLAMMPS_GZIP' '')" + LAMMPS_INCLUDEFLAGS+="$(usex lammps-memalign ' -DLAMMPS_MEMALIGN' '')" + + # Note: The lammps makefile uses CC to indicate the C++ compiler. + emake \ + ARCHIVE=$(tc-getAR) \ + CC=$(usex mpi "mpic++" "$(tc-getCXX)") \ + F90=$(usex mpi "mpif90" "$(tc-getFC)") \ + LINK=$(usex mpi "mpic++" "$(tc-getCXX)") \ + CCFLAGS="${CXXFLAGS}" \ + F90FLAGS="${FCFLAGS}" \ + LINKFLAGS="${LDFLAGS}" \ + LMP_INC="${LAMMPS_INCLUDEFLAGS}" \ + MPI_INC=$(usex mpi '' "-I../STUBS") \ + MPI_PATH=$(usex mpi '' '-L../STUBS') \ + MPI_LIB=$(usex mpi '' '-lmpi_stubs') \ + "$@" +} + +src_compile() { + # Compile stubs for serial version. + use mpi || lmp_emake -C src stubs + + # Build optional packages. + if use package-meam; then + lmp_emake -C src yes-meam + lmp_emake -j1 -C lib/meam -f Makefile.gfortran + fi + use package-dipole && emake -C src yes-dipole + use package-rigid && emake -C src yes-rigid + + # Compile. + lmp_emake -C src serial +} + +src_install() { + newbin "src/lmp_serial" "lmp" + if use examples; then + insinto "/usr/share/doc/${PF}" + doins -r examples + fi + dodoc README + if use doc; then + dodoc doc/Manual.pdf + dohtml -r doc/* + fi +} diff --git a/sci-physics/lammps/metadata.xml b/sci-physics/lammps/metadata.xml new file mode 100644 index 000000000..1acfbc73e --- /dev/null +++ b/sci-physics/lammps/metadata.xml @@ -0,0 +1,31 @@ +<?xml version="1.0" encoding="UTF-8"?> +<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd"> +<pkgmetadata> + <longdescription lang="en"> + LAMMPS is a classical molecular dynamics code, and an acronym for + Large-scale Atomic/Molecular Massively Parallel Simulator. + + LAMMPS has potentials for soft materials (biomolecules, polymers) and + solid-state materials (metals, semiconductors) and coarse-grained or + mesoscopic systems. It can be used to model atoms or, more generically, + as a parallel particle simulator at the atomic, meso, or continuum + scale. + + LAMMPS runs on single processors or in parallel using message-passing + 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() + call instead of malloc() when large chunks or memory are allocated + by LAMMPS</flag> + <flag name="package-meam">modified EAM potential</flag> + <flag name="package-dipole">point dipole particles</flag> + <flag name="package-rigid">rigid bodies</flag> + </use> + <herd>sci-physics</herd> + <maintainer> + <email>nicolasbock@gmail.com</email> + </maintainer> +</pkgmetadata> + |