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-rw-r--r--sci-physics/lammps/ChangeLog5
-rw-r--r--sci-physics/lammps/Manifest1
-rw-r--r--sci-physics/lammps/lammps-20130917.ebuild115
3 files changed, 121 insertions, 0 deletions
diff --git a/sci-physics/lammps/ChangeLog b/sci-physics/lammps/ChangeLog
index b53b891d5..9b64e3ab5 100644
--- a/sci-physics/lammps/ChangeLog
+++ b/sci-physics/lammps/ChangeLog
@@ -2,6 +2,11 @@
# Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*lammps-20130917 (18 Sep 2013)
+
+ 18 Sep 2013; Nicolas Bock <nicolasbock@gmail.com> +lammps-20130917.ebuild:
+ sci-physics/lammps-20130917: Version bump.
+
*lammps-20130830 (02 Sep 2013)
02 Sep 2013; Nicolas Bock <nicolasbock@gmail.com> +lammps-20130830.ebuild:
diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest
index 3cd74ecb9..125e48e07 100644
--- a/sci-physics/lammps/Manifest
+++ b/sci-physics/lammps/Manifest
@@ -1,5 +1,6 @@
DIST lammps-11Jul13.tar.gz 47802661 SHA256 98516d69ec12463ee3884c2e71b7704dcc2f4cf6dc2be43531452f94d9b29f4d SHA512 b5df81063516f93ec3bb347f3e1601a5e4862b8c227adf7778d76a890ef8f8f989b6a75f8363bdd5f30fbed090d0589c70b3a45b791d0312065bf3405c33d0d7 WHIRLPOOL 73ea6b0d248a7c92531a5ce6d7ac516dc277a8ae2bf7ed7bdb253f8dd1c47fc983a0f112ceabde424778ee21cd8f1e5eb2722a1bab9293213415c4b4950d6a4a
DIST lammps-16Aug13.tar.gz 48337879 SHA256 740d35046961df7ea2dd39e2b7a28e5ff1414f283ac9f568986bd1f2b8b036d9 SHA512 1e56751b94e2af8487c77066846cad7e3a98b7f990a90db9b57e32dc8e3c0a4b9be3431a92f393962fb703ce4957c1d2580545e27549e47a3207e88ec158aa8d WHIRLPOOL d3d442d1d7e9e0267de2a637fd44c87df6dc8eaad61de28cc1aa75d93b49b7877c1de21df251fc8d812e36391f2c5d5e7a75b4b349e6749e9efb9b5266edeb77
+DIST lammps-17Sep13.tar.gz 49985563 SHA256 607f6bfadd644bfa8403af1f38d28b4b36bc8d2fe50f09514c7fa13c2d180cbb SHA512 fb303d26846ea3cf42cd6fae2a641989b1debd5c3c4482f006293cb9ace91040faf7bfdc9fbb7c99934414fbeb8b85899c7ff8ce7239a0c3d698a0e1187ae3c6 WHIRLPOOL bd1e308845880831d404447b88784a769c18c472cd22463b949e22a6444de0ffe7826ed2ffc238d909429e2b58c024d368f2c7ee870bda41172958cff840b394
DIST lammps-1Jul13.tar.gz 47784757 SHA256 9a41b6bdc6b5288e711d0ff877f18a028a6ae9981c3cf7b7ab77df344d5ac5e2 SHA512 de9dd48926a53127f53862df7f604599e0ec6cbe6e7661b83126239d5c63775e76c12e6f0677d286204696fb1734cc57370483f052b1060a5db9d8dc3765ae84 WHIRLPOOL 05eb83d8fe4fb7affe8331b987c6d87d3437fe265e1f50554970265ed4df1dd22d931e9bb8461df6e0ea3d19bb3458623dc40b0ee1a13b297ad3e3a611055dda
DIST lammps-30Aug13.tar.gz 48632345 SHA256 8d20ab00412feda5c9869de0188c52fb77f1faa51b317f09706eff35e651d961 SHA512 9722a3a4a7adc3387014650bd5a3ed18f3081065791507d0c39227a394f375f10a8ffbb5510fac24fcc6e84a40b98c0ad21d576969824284e65be94c445e5a24 WHIRLPOOL 50c6f4aed0ef21aa9078eb16ea15f6d6a89bc24316a40183ac993fbf3fecca2c55a5bcf1715cfbecff24ea07e96c55ba082679b11926c50f6ac2da2ec17547e4
DIST lammps-8Jul13.tar.gz 47801224 SHA256 1ae1c27e4ac47a732f3141f3106f395e3fcaa07e05039f15adc01bfbba1aa5e5 SHA512 32c693e7e4dc00f674f910fc2890e85dfd71171da99a993aa8b7ce71aa0f5cd0974e28654a00585190b5a0c47d3fd24eb63d3d2d143f48a88e76e0fca740e99c WHIRLPOOL 12b67892ca7f98255c4aac7183fedddcefb62aa5835787185443b07eab7641e7177c2c2095309336b0fbcae552b6993d3208c0246b13ce0f71084a21b4ab271b
diff --git a/sci-physics/lammps/lammps-20130917.ebuild b/sci-physics/lammps/lammps-20130917.ebuild
new file mode 100644
index 000000000..fa960e384
--- /dev/null
+++ b/sci-physics/lammps/lammps-20130917.ebuild
@@ -0,0 +1,115 @@
+# 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}-$((10#${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') \
+ "$@"
+}
+
+src_compile() {
+ # Compile stubs for serial version.
+ use mpi || lmp_emake -C src stubs
+
+ # Build optional packages.
+ if use package-meam; then
+ lmp_emake -C src yes-meam
+ lmp_emake -j1 -C lib/meam -f Makefile.gfortran
+ fi
+ use package-dipole && emake -C src yes-dipole
+ use package-rigid && emake -C src yes-rigid
+
+ # Compile.
+ lmp_emake -C src serial
+}
+
+src_install() {
+ newbin "src/lmp_serial" "lmp"
+
+ local LAMMPS_POTENTIALS="/usr/share/${PF}/potentials"
+ insinto "${LAMMPS_POTENTIALS}"
+ doins potentials/*
+ echo "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS}" > 99lammps
+ doenvd 99lammps
+
+ if use examples; then
+ local LAMMPS_EXAMPLES="/usr/share/${PF}/examples"
+ elog "The examples can be found in ${LAMMPS_EXAMPLES}"
+ insinto "${LAMMPS_EXAMPLES}"
+ doins -r examples/*
+ fi
+
+ dodoc README
+ if use doc; then
+ dodoc doc/Manual.pdf
+ dohtml -r doc/*
+ fi
+}