diff --git a/tests/jenkins/hpc_tests.sh b/tests/jenkins/hpc_tests.sh index 987d65c27d..905a8bffd5 100755 --- a/tests/jenkins/hpc_tests.sh +++ b/tests/jenkins/hpc_tests.sh @@ -3,10 +3,15 @@ # Fail fast set -e +# Define path to software +export SOFTWARE=/scratch/network/asrosen/software + # Ensure results are written to a scratch directory export QUACC_RESULTS_DIR=$SCRATCH/jenkins # GULP +export GULP_LIB=$SOFTWARE/gulp/gulp-6.1.2/Libraries +export PATH=$SOFTWARE/gulp/gulp-6.1.2/bin:$PATH module purge pytest tests/core/recipes/gulp_recipes --noconftest @@ -16,12 +21,16 @@ module load gaussian/g16 pytest tests/core/recipes/gaussian_recipes --noconftest # ORCA +export PATH=$SOFTWARE/orca:$PATH module purge module load openmpi/gcc/4.1.2 pytest tests/core/recipes/orca_recipes --noconftest # VASP export QUACC_VASP_PARALLEL_CMD="srun -N 1 --ntasks-per-node 32" +export VASP_PP_PATH=$SOFTWARE/vasp +export ASE_VASP_VDW=$SOFTWARE/vasp/vdw_kernel.bindat +export PATH=$SOFTWARE/vasp/vasp.6.4.3/bin:$PATH module purge module load intel/2021.1.2 intel-mpi/intel/2021.3.1 hdf5/intel-2021.1/1.10.6 pytest tests/core/recipes/vasp_recipes/jenkins --noconftest