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remd plot all ex with multiplexing
[django_unres.git]
/
django_simple
/
todo
/
jobfiles.py
diff --git
a/django_simple/todo/jobfiles.py
b/django_simple/todo/jobfiles.py
index
048e030
..
3fc077f
100644
(file)
--- a/
django_simple/todo/jobfiles.py
+++ b/
django_simple/todo/jobfiles.py
@@
-245,7
+245,7
@@
CUTOFF=7.00000 WCORR4=0.00000
f2.write(line.replace('#PBS -l nodes=4:ppn=4', pbs))
else:
tmp1=json.loads(instance.remd_multi_t)
f2.write(line.replace('#PBS -l nodes=4:ppn=4', pbs))
else:
tmp1=json.loads(instance.remd_multi_t)
- f2.write(line.replace('$temperatures','"'+" ".join(tmp1)+'"'))
+ f2.write(line.replace('$temperatures','"'+" ".join(tmp1)+'" '+str(nreplicas)))
f1.close()
f2.close()
os.chdir('..')
f1.close()
f2.close()
os.chdir('..')