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Clean up jenkins #2385

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merged 3 commits into from
Aug 4, 2024
Merged

Clean up jenkins #2385

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af755f1
Clean up jenkins
Andrew-S-Rosen Aug 4, 2024
e9ec093
Merge branch 'main' into jenkins
Andrew-S-Rosen Aug 4, 2024
9b0ae82
Update hpc_tests.sh
Andrew-S-Rosen Aug 4, 2024
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9 changes: 9 additions & 0 deletions tests/jenkins/hpc_tests.sh
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Original file line number Diff line number Diff line change
Expand Up @@ -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

Expand All @@ -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
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