Ejemplo n.º 1
0
 def submit(self, filename, dry_run=False, skip_fail=True, loop=False, **kwargs):
     ext = self.fileExtension()
     if filename[-len(ext):] == ext:
         self.run(filename)
     else:
         self.setSubmitType(kwargs)
         API.submit(filename=filename, dry_run=dry_run)
Ejemplo n.º 2
0
from ase.visualize import view
from CalcTroll import API
from CalcTroll.API import calculate, submit

class_dict = API.load()
for key, classes in class_dict.iteritems():
    for cls in classes:
        vars()[cls.className()] = cls

# Remove temporary variables from module.
del class_dict, key, classes, cls
Ejemplo n.º 3
0
from CalcTroll import API
from CalcTroll.Core.Submission.Clusters import CLUSTERS, DEFAULT_CLUSTER_KEY

Oberon = API.load('Oberon')

CLUSTERS['U018717'] = Oberon(
              server='oberon.sn.ehu.es',
              username='******',
              mount_path='/home/mads/cfm',
              mounted_path='/home/engelund/',
              data_path='data',
              local_path='/home/mads/Dropbox',
              )
CLUSTERS['oberon'] = Oberon(
              server='oberon.sn.ehu.es',
              username='******'
              )

if 'oberon' in DEFAULT_CLUSTER_KEY:
   DEFAULT_CLUSTER_KEY  = 'oberon'

DEFAULT_METHOD = API.load('Siesta')()