Updated code versions

Author: muhrin

compute/README.md

@@ -0,0 +1,26 @@
+
+# Guidance on running CAMML-codes on various clusters
+
+
+
+## Kraken-GPU
+
+
+Example submission script:
+
+
+```bash
+#!/bin/bash
+#OAR -n e3md
+#OAR -O stdout.txt
+#OAR -E stderr.txt
+#OAR -l /nodes=1/gpu=2,walltime=00:30:00
+#OAR --project <project>
+
+cd "$OAR_WORKDIR"
+
+source /applis/environments/conda.sh
+conda activate tensorial
+
+e3md train data=qm9 model=mace trainer=gpu trainer.accelerator=cuda
+```