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)
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
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')()
