Merge branch 'master' of gitlab.psi.ch:Pmodules/buildblocks
This commit is contained in:
Achim Gsell
@@ -0,0 +1,3 @@
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gromacs/2020_sp unstable gcc/7.4.0 openmpi/3.1.5_merlin6 cuda/10.0.130 Python/3.7.4 b:cmake/3.14.0
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gromacs/2020.2_sp unstable gcc/7.5.0 openmpi/3.1.6_slurm cuda/10.0.130 Python/3.7.4 b:cmake/3.15.5
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gromacs/2020.2_sp_gpu unstable gcc/7.5.0 openmpi/4.0.4_slurm cuda/10.0.130 Python/3.7.4 b:cmake/3.15.5
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+7
-6
@@ -11,10 +11,6 @@ else
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fi
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pbuild::pre_configure() {
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# For enabling GPU, set to 'yes'
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local enable_gpu='yes'
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echo here
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pbuild::add_configure_args "-DCMAKE_BUILD_TYPE=RELEASE"
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pbuild::add_configure_args "-DGMX_MPI=on"
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@@ -24,11 +20,16 @@ pbuild::pre_configure() {
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pbuild::add_configure_args "-DGFMX_DOUBLE=off"
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fi
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if [[ "${enable_gpu}" == 'yes' ]]; then
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if pbuild::use_flag "gpu"; then
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pbuild::add_configure_args "-DGMX_GPU=on"
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else
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pbuild::add_configure_args "-DGMX_GPU=off"
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fi
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# To remove: pbuild::add_configure_args "-DGMX_SIMD=SSE2"
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# For GMX_SIMD the lowest instruction number you think might work on all nodes
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# |- Available numbers: http://manual.gromacs.org/documentation/2020/install-guide/index.html#simd-support
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# |- AVX_512 is only for newest Intel processors (Xeon Scalable Gold, Core i9, etc.)
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# AVX_512 will not work on old GPUs, this is why we chood AVX2_256 which are processors from 2013
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pbuild::add_configure_args "-DGMX_SIMD=AVX2_256"
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pbuild::add_configure_args "-DGMX_BUILD_OWN_FFTW=on"
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}
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@@ -0,0 +1 @@
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lammps/2020.3_merlin6 unstable gcc/8.4.0 openmpi/4.0.4_slurm b:cmake/3.15.5
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@@ -0,0 +1,5 @@
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[27.08.2020]
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* With CMake is necessary to have 'python3-virtualenv' installed. Needed for building documentation.
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* Compilation for version 2020.3 with OMP, GCC v8, OpenMPI v4.0.4 works without the need of specifying '-D LAMMPS_OMP_COMPAT=4'
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* More details here: https://lammps.sandia.gov/doc/Build_basics.html)
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* Problems are seen with GCC v9, so is recommended to use GCC v8 for that. It was compiled with v8.
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+34
-64
@@ -4,80 +4,50 @@
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TARNAME=$(grep -E "^${V_MAJOR}.${V_MINOR}" files/version-to-tarname.txt| awk '{print $2}')
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# pbuild::set_download_url "https://gitlab.psi.ch/caubet_m/merlin-software/raw/master/$P/$P-${V_PKG}.tar.gz"
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pbuild::set_download_url "https://github.com/lammps/lammps/archive/${TARNAME}"
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# pbuild::set_download_url "https://github.com/lammps/lammps/archive/${TARNAME}"
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pbuild::set_download_url "https://lammps.sandia.gov/tars/${TARNAME}"
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pbuild::add_to_group 'MPI'
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pbuild::install_docfiles README LICENSE
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pbuild::compile_in_sourcetree
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# pbuild::pre_configure() {
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# pbuild::add_configure_args "-D CMAKE_BUILD_TYPE=RELEASE"
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#
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# pbuild::add_configure_args "-D BUILD_MPI=yes"
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# pbuild::add_configure_args "-D BUILD_OMP=yes"
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# pbuild::add_configure_args "-D PKG_USER-OMP=yes"
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# pbuild::add_configure_args "-D PKG_BODY=yes"
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# pbuild::add_configure_args "-D PKG_DIPOLE=yes"
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# pbuild::add_configure_args "-D PKG_MOLECULE=yes"
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# pbuild::add_configure_args "-D PKG_MPIIO=yes"
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# pbuild::add_configure_args "-D PKG_REPLICA=yes"
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# # pbuild::add_configure_args "-D PKG_REAX=yes"
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# pbuild::add_configure_args "-D PKG_RIGID=yes"
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# pbuild::add_configure_args "-D PKG_USER-REAXC=yes"
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#
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# }
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# pbuild::configure() {
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# cp -v "${BUILDBLOCK_DIR}/files/Makefile.PSI" "${BUILD_DIR}/src/MAKE/MINE"
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# }
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#
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pbuild::configure() {
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sed -i '/^CCFLAGS.*/ s/$/ -fopenmp/' ${BUILD_DIR}/src/MAKE/Makefile.mpi
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sed -i '/^LINKFLAGS.*/ s/$/ -fopenmp/' ${BUILD_DIR}/src/MAKE/Makefile.mpi
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cmake -D CMAKE_INSTALL_PREFIX="${PREFIX}" \
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-D CMAKE_BUILD_TYPE=RELEASE \
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-D BUILD_MPI=yes \
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-D BUILD_OMP=yes \
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-D BUILD_TOOLS=yes \
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-D BUILD_DOC=yes \
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-D LAMMPS_MACHINE=mpi \
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-D PKG_USER-OMP=yes \
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-D PKG_ASPHERE=yes \
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-D PKG_BODY=yes \
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-D PKG_COMPRESS=yes \
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-D PKG_CORESHELL=yes \
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-D PKG_DIPOLE=yes \
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-D PKG_GRANULAR=yes \
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-D PKG_MANYBODY=yes \
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-D PKG_KSPACE=yes \
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-D PKG_MC=yes \
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-D PKG_MISC=yes \
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-D PKG_MOLECULE=yes \
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-D PKG_MPIIO=yes \
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-D PKG_OPT=yes \
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-D PKG_PYTHON=yes \
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-D PKG_REPLICA=yes \
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-D PKG_RIGID=yes \
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-D PKG_SNAP=yes \
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-D PKG_USER-EFF=yes \
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-D PKG_USER-DRUDE=yes \
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-D PKG_USER-REAXC=yes \
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-D BUILD_SHARED_LIBS=on \
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${BUILD_DIR}/../src/cmake
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}
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pbuild::compile() {
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echo BEGIN COMPILE
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cd src
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# make clean-all
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# make no-all
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make yes-user-omp
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make yes-asphere
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make yes-body
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make yes-compress
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make yes-coreshell
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make yes-dipole
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make yes-granular
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make yes-manybody
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make yes-kspace
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make yes-mc
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make yes-misc
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make yes-molecule
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make yes-mpiio
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make yes-opt
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make yes-python
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make yes-replica
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make yes-rigid
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make yes-snap
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make yes-user-eff
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make yes-user-drude
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make yes-user-reaxc
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make yes-user-reaxc args="-m serial"
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make yes-user-reaxc args="-m mpi"
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make mpi
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echo ENDCOMPILE
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cmake --build ${BUILD_DIR}
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}
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pbuild::install() {
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install -m 0755 -d "${PREFIX}/bin"
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# Modify this for installing individual binaries
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install -m 0755 "${BUILD_DIR}/src/lmp_mpi" "${PREFIX}/bin/"
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# Strip all present binaries
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for file in $(ls ${PREFIX}/bin/lmp_*)
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do
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strip "$file"
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done
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make install
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}
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@@ -1,2 +1,3 @@
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2018.11 patch_15Nov2018.tar.gz
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2019.8 stable_7Aug2019.tar.gz
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2020.3 lammps-3Mar20.tar.gz
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+2
-1
@@ -1 +1,2 @@
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qe/6.3 unstable gcc/8.2.0 openmpi/3.1.1 b:cmake/3.9.6
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qe/6.3 unstable gcc/8.2.0 openmpi/3.1.1 b:cmake/3.9.6
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qe/6.5 unstable gcc/9.3.0 lapack/3.9.0 OpenBLAS/0.3.9 openmpi/4.0.4_slurm b:cmake/3.15.5
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+6
-15
@@ -1,7 +1,6 @@
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#!/usr/bin/env modbuild
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pbuild::set_download_url "https://github.com/QEF/q-e/archive/$P-$V.tar.gz"
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echo "https://github.com/QEF/q-e/archive/$P-$V.tar.gz"
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pbuild::add_to_group 'MPI'
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@@ -9,24 +8,16 @@ pbuild::install_docfiles License README.md CONTRIBUTING.md
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pbuild::compile_in_sourcetree
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pbuild::configure() {
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mkdir -p ${PREFIX}
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./configure -enable-openmp --with-prefix="${PREFIX}/bin" --prefix="${PREFIX}/bin"
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pbuild::pre_configure() {
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pbuild::add_configure_args "-enable-openmp"
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}
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pbuild::compile() {
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make all
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make all
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make install
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}
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pbuild::install() {
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# Due to bug in: https://gitlab.com/QEF/q-e/commit/88e6558646dbbcfcafa5f3fa758217f6062ab91c.diff
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# Deploying custom install procedure
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mkdir -p ${PREFIX}/bin
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cd ${BUILD_DIR}
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for x in `find * ! -path "test-suite/*" -name *.x -type f` ; do
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cp $x ${PREFIX}/bin/
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done
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echo 'Quantum ESPRESSO binaries installed in ${PREFIX}/bin'
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# make install
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:
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}
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Reference in New Issue
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