Added more SLURM examples

kaka-zuumi · May 4, 2024 · 88783e6 · 88783e6
1 parent d8fc3ea
commit 88783e6
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Showing 2 changed files with 8 additions and 5 deletions.
diff --git a/examples/SLURM/doSingleTrajectory.slurm b/examples/SLURM/doSingleTrajectory.slurm
@@ -22,8 +22,10 @@ fi
 module purge
 module load lang/Anaconda3
 
-# Load your psi4 environment (if using it)
+# Load your psi4 environment (or other package)
 # source activate psi4
+# source activate ../../.bisampleschnet
+# source activate ../../.bisamplesgdml
 
 b=$1
 
@@ -37,11 +39,12 @@ n_threads=$SLURM_CPUS_PER_TASK
 # https://psicode.org/psi4manual/master/basissets_tables.html
 
 xyzfile=../../examples/input.hbr.ch4.xyz
-PESfile=../../examples/input.br.ch5.xyz
+#PESfile=../../examples/input.BrCH5.psi4
+PESfile=../../examples/schnet.BrCH5.best_model
 
-#xyzfile../../examples/input.ch.h2s.xyz
-#PESfile../../examples/sgdml.ch.h2s.npz
-#PESfile../../examples/schnet.ch.h2s.best_model
+#xyzfile=../../examples/input.ch.h2s.xyz
+#PESfile=../../examples/sgdml.ch.h2s.npz
+#PESfile=../../examples/schnet.ch.h2s.best_model
 
 echo "START: "$(date)
 

diff --git a/examples/schnet.BrCH5.best_model b/examples/schnet.BrCH5.best_model