Added first draft version of lammps.

For now this is only the serial version.

Package-Manager: portage-2.2.0_alpha174

5 files changed, 176 insertions, 0 deletions

diff --git a/sci-physics/lammps/ChangeLog b/sci-physics/lammps/ChangeLog
new file mode 100644
index 000000000..d717a1883
--- /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-20130512 (10 May 2013)
+
+  10 May 2013; Nicolas Bock <nicolasbock@gmail.com>
+  +files/Makefile.gentoo-serial.patch, +lammps-20130512.ebuild, +metadata.xml:
+  Added first draft version of lammps.  For now this is only the serial version.
diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest
new file mode 100644
index 000000000..2ffa747c4
--- /dev/null
+++ b/sci-physics/lammps/Manifest
@@ -0,0 +1 @@
+DIST lammps-12May13.tar.gz 46932918 SHA256 d2ac793bda61edb17d128320a778b2cb2fcfae78082b8a5ad2703ccb099521c4 SHA512 85c20e0ae951e63eccc40d64541b2f628cd5fcc9928d66ecf1da99dee6b5b0633fa69a64076ecea98e3eda39857e43a5f13d6469a94f0b85da8902eb49482487 WHIRLPOOL f2f8e592c590dbf57b22b64fbe213f037669b64ad30dab59d7ddfd385e5223d1cf93bf1ff6b8527bdfc08cf06069a66d53f8e4eae22f6e2ed27d4a2bce97959a
diff --git a/sci-physics/lammps/files/Makefile.gentoo-serial.patch b/sci-physics/lammps/files/Makefile.gentoo-serial.patch
new file mode 100755
index 000000000..7b9267cec
--- /dev/null
+++ b/sci-physics/lammps/files/Makefile.gentoo-serial.patch
@@ -0,0 +1,111 @@
+--- /dev/null	2013-04-18 18:31:27.695818552 -0600
++++ src/MAKE/Makefile.gentoo-serial	2013-05-09 15:24:20.000000000 -0600
+@@ -0,0 +1,108 @@
++# gentoo-serial = Gentoo, serial code
++
++SHELL = /bin/sh
++
++# ---------------------------------------------------------------------
++# compiler/linker settings
++# specify flags and libraries needed for your compiler
++
++CC =	g++
++CCFLAGS =	-g -O # -Wunused
++SHFLAGS =	-fPIC
++DEPFLAGS =	-M
++
++LINK =		g++
++LINKFLAGS =	-g -O
++LIB =
++SIZE =		size
++
++ARCHIVE =	ar
++ARFLAGS =	-rc
++SHLIBFLAGS =	-shared
++
++# ---------------------------------------------------------------------
++# LAMMPS-specific settings
++# specify settings for LAMMPS features you will use
++# if you change any -D setting, do full re-compile after "make clean"
++
++# LAMMPS ifdef settings, OPTIONAL
++# see possible settings in doc/Section_start.html#2_2 (step 4)
++
++LMP_INC =	-DLAMMPS_GZIP
++
++# MPI library, REQUIRED
++# see discussion in doc/Section_start.html#2_2 (step 5)
++# can point to dummy MPI library in src/STUBS as in Makefile.serial
++# INC = path for mpi.h, MPI compiler settings
++# PATH = path for MPI library
++# LIB = name of MPI library
++
++MPI_INC =       -I../STUBS
++MPI_PATH =      -L../STUBS
++MPI_LIB =	-lmpi_stubs
++
++# FFT library, OPTIONAL
++# see discussion in doc/Section_start.html#2_2 (step 6)
++# can be left blank to use provided KISS FFT library
++# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings
++# PATH = path for FFT library
++# LIB = name of FFT library
++
++FFT_INC =
++FFT_PATH =
++FFT_LIB =
++
++# JPEG library, OPTIONAL
++# see discussion in doc/Section_start.html#2_2 (step 7)
++# only needed if -DLAMMPS_JPEG listed with LMP_INC
++# INC = path for jpeglib.h
++# PATH = path for JPEG library
++# LIB = name of JPEG library
++
++JPG_INC =
++JPG_PATH =
++JPG_LIB =
++
++# ---------------------------------------------------------------------
++# build rules and dependencies
++# no need to edit this section
++
++include	Makefile.package.settings
++include	Makefile.package
++
++EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
++EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
++EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
++
++# Path to src files
++
++vpath %.cpp ..
++vpath %.h ..
++
++# Link target
++
++$(EXE):	$(OBJ)
++	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
++	$(SIZE) $(EXE)
++
++# Library targets
++
++lib:	$(OBJ)
++	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
++
++shlib:	$(OBJ)
++	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
++        $(OBJ) $(EXTRA_LIB) $(LIB)
++
++# Compilation rules
++
++%.o:%.cpp
++	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
++
++%.d:%.cpp
++	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
++
++# Individual dependencies
++
++DEPENDS = $(OBJ:.o=.d)
++sinclude $(DEPENDS)
diff --git a/sci-physics/lammps/lammps-20130512.ebuild b/sci-physics/lammps/lammps-20130512.ebuild
new file mode 100644
index 000000000..328c94e69
--- /dev/null
+++ b/sci-physics/lammps/lammps-20130512.ebuild
@@ -0,0 +1,36 @@
+# Copyright 1999-2013 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: $
+
+EAPI=5
+
+inherit eutils
+
+LAMMPSDATE="12May13"
+
+DESCRIPTION="Large-scale Atomic/Molecular Massively Parallel Simulator"
+HOMEPAGE="http://lammps.sandia.gov/"
+SRC_URI="http://lammps.sandia.gov/tars/lammps-${LAMMPSDATE}.tar.gz"
+
+LICENSE="GPL-2"
+SLOT="0"
+KEYWORDS="~amd64 ~x86"
+IUSE=""
+
+DEPEND=""
+RDEPEND="${DEPEND}"
+
+S="${WORKDIR}/${PN}-${LAMMPSDATE}"
+
+src_prepare() {
+	epatch "${FILESDIR}/Makefile.gentoo-serial.patch"
+}
+
+src_compile() {
+	emake -C src ARCHIVE=$(tc-getAR) CC=$(tc-getCXX) CCFLAGS="${CXXFLAGS}" LINKFLAGS="${LDFLAGS}" stubs
+	emake -C src ARCHIVE=$(tc-getAR) CC=$(tc-getCXX) CCFLAGS="${CXXFLAGS}" LINKFLAGS="${LDFLAGS}" gentoo-serial
+}
+
+src_install() {
+	newbin "$S/src/lmp_gentoo-serial" "lmp-serial"
+}
diff --git a/sci-physics/lammps/metadata.xml b/sci-physics/lammps/metadata.xml
new file mode 100644
index 000000000..69268b89f
--- /dev/null
+++ b/sci-physics/lammps/metadata.xml
@@ -0,0 +1,19 @@
+<?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>
+</pkgmetadata>
+