https://www.quantum-espresso.org/
5.4
#!/bin/sh
VERSION=5.4
BASEDIR=/home/users/${USER}/Software/QE/${VERSION}
TARBALL=${BASEDIR}/q-e-qe-${VERSION}.tar.gzINSTDIR=/local/apl/lx/espresso54
#LIBXC=${INSTDIR}/libxc-4.2.3# --------------------------------------------------------------------
umask 0022module purge
module load intel_parallelstudio/2017update4export LANG=
export LC_ALL=Ccd ${INSTDIR}
if [ -d q-e-qe-${VERSION} ]; then
mv q-e-qe-${VERSION} q-e-qe-erase
rm -rf q-e-qe-erase &
fitar zxf ${TARBALL}
mv q-e-qe-${VERSION}/* .
rmdir q-e-qe-${VERSION}CC=icc FC=ifort F90=ifort F77=ifort MPIF90=mpiifort \
./configure --prefix=${INSTDIR} \
--with-scalapack=intel
echo "tsvdw.o: tsvdw.f90" >> ./Modules/Makefile
echo -e '\t$(MPIF90) $(FFLAGS_NOOPT) -nomodule -fpp $(FDFLAGS) $(IFLAGS) $(MODFLAGS) -c $<' >> ./Modules/Makefile# libxc
#LIBXC_ESC=`echo ${LIBXC} | sed -e 's/\//\\\\\//g'`
#sed -i -e "/^DFLAGS/s/$/ -D__LIBXC/" \
# -e "/^LD_LIBS/s/$/ -L${LIBXC_ESC}\/lib -lxcf90 -lxc/" \
# -e "/^IFLAGS/s/$/ -I${LIBXC_ESC}\/include/" \
# make.sysmake all
cd test-suite
make run-tests
cd ..
########################################################################################################################
# WARNING: there are pending errors
# PENDING ERROR (ierr=1)
# ERROR IN: iotk_getline (iotk_scan.f90:947)
# CVS Revision: 1.23
#
iostat=-1
# ERROR IN: iotk_scan_tag (iotk_scan.f90:593)
# CVS Revision: 1.23
# ERROR IN: iotk_open_read (iotk_files.f90:631)
# CVS Revision: 1.20
# PENDING ERROR (ierr=2)
# ERROR IN: iotk_close_read (iotk_files.f90:730)
# CVS Revision: 1.20
# FROM IOTK LIBRARY, VERSION 1.2.0
# UNRECOVERABLE ERROR (ierr=-3)
# ERROR IN: iotk_scan_begin (iotk_scan.f90:182)
# CVS Revision: 1.23
# Tag not found
namel=PP_PSWFC
########################################################################################################################