Added qe/6.3 Quantum Espresso

MPI/lammps/2018/variants

@@ -1,3 +1,4 @@
 lammps/2018.3          unstable  gcc/7.3.0 openmpi/3.0.1
 lammps/2018.3_merlin	 unstable	 gcc/8.2.0 openmpi/3.1.1 b:cmake/3.9.6
 lammps/2018.11_merlin  unstable  gcc/8.2.0 openmpi/3.1.1 b:cmake/3.9.6
+lammps/2018.11_merlin2  unstable  gcc/8.2.0 openmpi/3.1.1 b:cmake/3.9.6

MPI/lammps/build

@@ -30,6 +30,10 @@ pbuild::compile_in_sourcetree
 # 	cp -v "${BUILDBLOCK_DIR}/files/Makefile.PSI" "${BUILD_DIR}/src/MAKE/MINE"
 # }
 #
+pbuild::configure() {
+  sed -i '/^CCFLAGS.*/ s/$/ -fopenmp/' ${BUILD_DIR}/src/MAKE/Makefile.mpi
+  sed -i '/^LINKFLAGS.*/ s/$/ -fopenmp/' ${BUILD_DIR}/src/MAKE/Makefile.mpi
+}
 
 pbuild::compile() {
   echo BEGIN COMPILE

MPI/qe/6/variants

@@ -0,0 +1 @@
+qe/6.3  unstable	gcc/8.2.0 openmpi/3.1.1 b:cmake/3.9.6

MPI/qe/build

@@ -0,0 +1,20 @@
+#!/usr/bin/env modbuild
+
+pbuild::set_download_url "https://github.com/QEF/q-e/archive/$P-$V.tar.gz"
+echo "https://github.com/QEF/q-e/archive/$P-$V.tar.gz"
+
+pbuild::add_to_group 'MPI'
+
+pbuild::install_docfiles License README.md CONTRIBUTING.md
+
+pbuild::compile_in_sourcetree
+
+
+pbuild::configure() {
+  ./configure -enable-openmp
+}
+
+pbuild::compile() {
+  make all
+}
+

MPI/qe/modulefile

@@ -0,0 +1,9 @@
+#%Module1.0
+
+module-whatis		  "is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials."
+module-url		    "https://www.quantum-espresso.org"
+module-license		"See PREFIX/share/doc/COPYING"
+module-maintainer	"Marc Caubet <marc.caubet@psi.ch>"
+module-help		    "
+QUANTUM ESPRESSOR is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.
+"