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Rogers, David
launchad
Commits
e03974f1
Commit
e03974f1
authored
Sep 12, 2020
by
David M. Rogers
Browse files
Rescoring setup near complete.
parent
3c13feec
Changes
3
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loadem.py
View file @
e03974f1
...
...
@@ -10,7 +10,7 @@ rules = yaml.safe_load(open(base / 'rules.yaml'))
bucket
=
'gs://ccddc'
test
=
False
hopper
=
Fals
e
hopper
=
Tru
e
conn_retries
=
0
...
...
rescore.sh
View file @
e03974f1
...
...
@@ -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
View file @
e03974f1
...
...
@@ -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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