Commit e03974f1 authored by David M. Rogers's avatar David M. Rogers
Browse files

Rescoring setup near complete.

parent 3c13feec
......@@ -10,7 +10,7 @@ rules = yaml.safe_load(open(base / 'rules.yaml'))
bucket = 'gs://ccddc'
test = False
hopper = False
hopper = True
conn_retries = 0
......
......@@ -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`
......@@ -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
......
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