#!/bin/bash
#SBATCH --job-name="qe-scheduled-CPU"
#SBATCH --output=_scheduler-stdout.txt
#SBATCH --error=_scheduler-stderr.txt
#SBATCH --partition=daily
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=16
#SBATCH --time=01:00:00
#SBATCH --cluster=tmerlin7
#SBATCH --wait

export SSL_CERT_FILE=/etc/ssl/ca-bundle.pem
export REQUESTS_CA_BUNDLE=/etc/ssl/ca-bundle.pem
PMODULES_VERSION='2.0.0.2'
source /opt/psi/config/profile.bash

module use Spack unstable
module load gcc/12.3 openmpi/main-syah fftw/3.3.10.6-omp hdf5/1.14.5-t46c openblas/0.3.29-omp cmake/3.31.6-oe7u

git clone https://gitlab.com/QEF/q-e.git
cd q-e
mkdir build
cd build
cmake -DQE_ENABLE_MPI:BOOL=ON -DQE_ENABLE_OPENMP:BOOL=ON -DCMAKE_C_COMPILER:STRING=mpicc -DCMAKE_Fortran_COMPILER:STRING=mpif90 -DQE_ENABLE_HDF5:BOOL=ON ..
make -j 16