Rescoring setup near complete.

loadem.py

@@ -10,7 +10,7 @@ rules = yaml.safe_load(open(base / 'rules.yaml'))
 bucket = 'gs://ccddc'
 
 test   = False
-hopper = False
+hopper = True
 
 conn_retries = 0
 

rescore.sh

@@ -3,8 +3,8 @@
 #SBATCH --nodes 1
 #SBATCH -c 64
 #SBATCH -J rescore
-#SBATCH -o %x.%A_%a.out
-#SBATCH --array=1-1
+#SBATCH -o %x.%A_%a.%j.out
+#SBATCH --array=1-4
 
 echo "Starting $SLURM_JOB_NAME-$SLURM_ARRAY_TASK_ID at" `date`
 
@@ -15,6 +15,6 @@ conda activate rescore2
 
 DIR=/apps/launchad
 cd /dev/shm
-srun -n8 --cpus-per-task=8 -N1 $DIR/loadem.py ccddc-controller $SLURM_JOB_NAME
+srun --cpus-per-task=64 -N1 $DIR/loadem.py ccddc-controller $SLURM_JOB_NAME
 
 echo "Completed $SLURM_JOB_NAME-$SLURM_ARRAY_TASK_ID at" `date`

rules.yaml

@@ -32,7 +32,7 @@ rescore:
        - targets/{r}.tgz # note: untarring is automatic
        #- "{r}_docked/{n}.pq" # ~1050 ligands, 
    script: |
-      /apps/launchad/rescore.py {r}.pdbqt {n}
+      /apps/launchad/rescore.py {r} {n}
 
 breakup:
    queue: rescore