diff --git a/MPI/lammps/2018/variants b/MPI/lammps/2018/variants index 1939329..96c6549 100644 --- a/MPI/lammps/2018/variants +++ b/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 diff --git a/MPI/lammps/build b/MPI/lammps/build index 29e4d73..c5a4b86 100755 --- a/MPI/lammps/build +++ b/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/' ${BUILD_DIR}/src/MAKE/Makefile.mpi +} pbuild::compile() { echo BEGIN COMPILE diff --git a/MPI/qe/6/variants b/MPI/qe/6/variants new file mode 100644 index 0000000..5b9e1a5 --- /dev/null +++ b/MPI/qe/6/variants @@ -0,0 +1 @@ +qe/6.3 unstable gcc/8.2.0 openmpi/3.1.1 b:cmake/3.9.6 diff --git a/MPI/qe/build b/MPI/qe/build new file mode 100755 index 0000000..ad86331 --- /dev/null +++ b/MPI/qe/build @@ -0,0 +1,20 @@ +#!/usr/bin/env modbuild + +pbuild::set_download_url "https://github.com/QEF/q-e/archive/$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 +} + diff --git a/MPI/qe/modulefile b/MPI/qe/modulefile new file mode 100644 index 0000000..a25ccda --- /dev/null +++ b/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 " +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. +"