Added mpi use flag.

This ebuild builds either the serial version (without the mpi use flag), or the parallel version.

Package-Manager: portage-2.2.0_alpha174

4 files changed, 45 insertions, 146 deletions

diff --git a/sci-physics/lammps/ChangeLog b/sci-physics/lammps/ChangeLog
index 93b671728..f502d8449 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: $
 
+  15 May 2013; Nicolas Bock <nicolasbock@gmail.com> lammps-20130512.ebuild
+  -files/Makefile.gentoo-serial.patch:
+  Added mpi use flag.  This ebuild builds either the serial version (without the
+  mpi use flag), or the parallel version.
+
   10 May 2013; Nicolas Bock <nicolasbock@gmail.com> lammps-20130512.ebuild:
   Moved a variable definition.
 
diff --git a/sci-physics/lammps/files/Makefile.gentoo-serial.patch b/sci-physics/lammps/files/Makefile.gentoo-serial.patch
deleted file mode 100755
index 7b9267cec..000000000
--- a/sci-physics/lammps/files/Makefile.gentoo-serial.patch
+++ /dev/null
@@ -1,111 +0,0 @@
---- /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
index dd8c6c444..dcb882e98 100644
--- a/sci-physics/lammps/lammps-20130512.ebuild
+++ b/sci-physics/lammps/lammps-20130512.ebuild
@@ -4,7 +4,9 @@
 
 EAPI=5
 
-inherit eutils
+FORTRAN_NEEDED="package-meam"
+
+inherit eutils fortran-2
 
 LAMMPSDATE="12May13"
 
@@ -15,51 +17,56 @@ SRC_URI="http://lammps.sandia.gov/tars/lammps-${LAMMPSDATE}.tar.gz"
 LICENSE="GPL-2"
 SLOT="0"
 KEYWORDS="~amd64 ~x86"
-IUSE="lammps-gzip lammps-memalign package-meam package-dipole package-rigid"
+IUSE="doc examples gzip lammps-memalign mpi package-dipole package-meam package-rigid"
 
-DEPEND=""
+DEPEND="mpi? ( virtual/mpi )"
 RDEPEND="${DEPEND}"
 
 S="${WORKDIR}/${PN}-${LAMMPSDATE}"
 
-src_prepare() {
-	epatch "${FILESDIR}/Makefile.gentoo-serial.patch"
-
-	LAMMPS_INCLUDEFLAGS=""
-	use lammps-gzip && LAMMPS_INCLUDEFLAGS+=" -DLAMMPS_GZIP"
+lmp_emake() {
+	local LAMMPS_INCLUDEFLAGS=
+	use gzip && LAMMPS_INCLUDEFLAGS+=" -DLAMMPS_GZIP"
 	use lammps-memalign && LAMMPS_INCLUDEFLAGS+=" -DLAMMPS_MEMALIGN"
 
-	# Patch up the patch.
-	sed -i \
-		-e "s/ARCHIVE\s*=.*$/ARCHIVE = $(tc-getAR)/" \
-		-e "s/CC\s*=.*$/CC = $(tc-getCXX)/" \
-		-e "s/CCFLAGS\s*=.*$/CCFLAGS = ${CXXFLAGS}/" \
-		-e "s/LINK\s*=.*$/LINK = $(tc-getCXX)/" \
-		-e "s/LINKFLAGS\s*=.*$/LINKFLAGS = ${LDFLAGS}/" \
-		-e "s/LMP_INC\s*=.*$/LMP_INC = ${LAMMPS_INCLUDEFLAGS}/" \
-		"${S}/src/MAKE/Makefile.gentoo-serial"
-
-	# Patch up other makefiles.
-	use package-meam && sed -i \
-		-e "s/ARCHIVE\s*=.*$/ARCHIVE = $(tc-getAR)/" \
-		-e "s/F90\s*=.*$/F90 = $(tc-getFC)/" \
-		-e "s/F90FLAGS\s*=.*$/F90FLAGS = ${FCFLAGS}/" \
-		-e "s/LINK\s*=.*$/LINK = $(tc-getFC)/" \
-		-e "s/LINKFLAGS\s*=.*$/LINKFLAGS = ${LDFLAGS}/" \
-		"${S}/lib/meam/Makefile.gfortran"
+	# Note: The lammps makefile uses CC to indicate the C++ compiler.
+	emake \
+		ARCHIVE=$(tc-getAR) \
+		CC=$(use mpi && echo mpic++ || echo $(tc-getCXX)) \
+		F90=$(use mpi && echo mpif90 || echo $(tc-getFC)) \
+		LINK=$(use mpi && echo mpic++ || echo $(tc-getCXX)) \
+		CCFLAGS="${CXXFLAGS}" \
+		F90FLAGS="${FCFLAGS}" \
+		LINKFLAGS="${LDFLAGS}" \
+		LMP_INC="${LAMMPS_INCLUDEFLAGS}" \
+		MPI_INC=$(use mpi || echo -I../STUBS) \
+		MPI_PATH=$(use mpi || echo -L../STUBS) \
+		MPI_LIB=$(use mpi || echo -lmpi_stubs) \
+ 		"$@"
 }
 
 src_compile() {
-	emake -C src stubs
-	use package-meam && {
-		emake -C src yes-meam
-		emake -j1 -C lib/meam -f Makefile.gfortran
-	}
+	# 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
-	emake -C src gentoo-serial
+
+	# Compile.
+	lmp_emake -C src serial
 }
 
 src_install() {
-	newbin "$S/src/lmp_gentoo-serial" "lmp-serial"
+	newbin "$S/src/lmp_serial" "lmp"
+	if use examples; then
+		insinto "/usr/share/doc/${PF}"
+		doins -r examples
+	fi
+	dodoc README
+	use doc && dohtml -r docs/*.html
 }
diff --git a/sci-physics/lammps/metadata.xml b/sci-physics/lammps/metadata.xml
index 4b180209a..b5e2ddd5d 100644
--- a/sci-physics/lammps/metadata.xml
+++ b/sci-physics/lammps/metadata.xml
@@ -16,8 +16,6 @@
 		code is designed to be easy to modify or extend with new functionality. 
 	</longdescription>
 	<use>
-		<flag name="lammps-gzip">The read_data and dump commands will read/write
-			gzipped files</flag>
 		<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>