====== Quantum Espresso 7.0 ======
==== description ====
Quantum ESPRESSO 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. ( https://www.quantum-espresso.org/project/manifesto ) .

==== software version ====
Quantum Espresso 7.0, https://github.com/QEF/q-e/releases . 

==== prepare software ====
To prepare Quantum Espresso (ver. 7.0) software login to tcr.cent.uw.edu.pl.

Then open interactive session on any computing node with :
  srun -n16 -N1 -p short --pty bash -l

When interactive session is started go through Quantum Espresso installation process described with bellow commands. It will take about 15 minutes.
  #folder for source files
  mkdir -p ~/downloads/quantum_espresso_7.0
  #folder for compiled binares
  mkdir -p ~/soft/qe-7.0
  
  cd ~/downloads/quantum_espresso_7.0
  wget https://github.com/QEF/q-e/releases/download/qe-7.0/qe-7.0-ReleasePack.tgz
  tar xvzf qe-7.0-ReleasePack.tgz
  cd qe-7.0
  module load mpi/openmpi-x86_64
  module load compilers/gcc-9.3.0
  
  ./configure --enable-cuda-env-check --prefix="/home/users/${USER}/soft/qe-7.0"
  
  time make -j${SLURM_NTASKS} all 
  make install

remember to end interactive session with ''exit'' command.

If no errors occurred, compiled Quantum Espresso binaries are available in ''/home/users/${USER}/soft/qe-7.0/bin'' .

==== sbatch example ====
Use Quantum Espresso 7.0. This description assumes that path to binaries is ''/home/users/${USER}/soft/qe-7.0/bin'' . Use bellow ''qe-test.sbatch'' file to run computation.
  #!/bin/bash -l
  #SBATCH --job-name="qe-7_0-test_N2_n32"
  #SBATCH --nodes=2                   # number of computing_nodes
  #SBATCH --ntasks=32                 # number of CPU's ( 16*computing_nodes )
  #SBATCH --mem-per-cpu=2G
  #SBATCH --partition=short
  #SBATCH --constraint=intel
  #SBATCH --exclusive
  #SBATCH --time=2:00:00
  
  WORKDIR="/home/users/${USER}/soft_tests/qe_run_`date +%s`_${RANDOM}/"
  mkdir -p ${WORKDIR}
  cd ${WORKDIR}
  
  export BIN_DIR="/home/users/${USER}/soft/qe-7.0/bin"
  export PATH=${BIN_DIR}:$PATH
  export PSEUDO_DIR=${WORKDIR}
  export TMP_DIR="/tmp"
     
  #copy input files and pseudo files to ${WORKDIR} 
  cp /home/users/${USER}/downloads/quantum_espresso_input_files/* ${WORKDIR}
    
  module load mpi/openmpi-x86_64
  module load compilers/gcc-9.3.0
  
  T1=`date +%s`
    
  mpirun -np ${SLURM_NTASKS} pw.x -npool ${SLURM_NNODES} -inp Ti2N.in > Ti2N.out
    
  T2=`date +%s`
  echo -e "stop ${T2}\t start ${T1}\t ${SLURM_NNODES}"

==== performance tests ====
...