class TestVerdiDataParameter(AiidaTestCase):
"""
Testing verdi data parameter
"""
@classmethod
def setUpClass(cls):
super(TestVerdiDataParameter, cls).setUpClass()
def setUp(self):
self.p = ParameterData()
self.p.set_dict({'a': 1, 'b': 2})
self.p.store()
self.cli_runner = CliRunner()
def test_parametershowhelp(self):
output = sp.check_output(
['verdi', 'data', 'parameter', 'show', '--help'])
self.assertIn('Usage:', output,
"Sub-command verdi data parameter show --help failed.")
def test_parametershow(self):
supported_formats = ['json_date']
for format in supported_formats:
options = [str(self.p.id)]
res = self.cli_runner.invoke(cmd_parameter.show,
options,
catch_exceptions=False)
self.assertEquals(
res.exit_code, 0,
"The command verdi data parameter show did not"
" finish correctly")
self.assertIn(
'"a": 1', res.output_bytes,
'The string "a": 1 was not found in the output'
' of verdi data parameter show')
class SubmitButton(ipw.VBox):
def __init__(self,
the_workchain=None,
job_details=None,
presub_calls=[],
**kwargs):
""" Submit Button
:param
"""
self.the_workchain = the_workchain
self.submit_details = {}
self.job_details = job_details
# list of methods to call after submit button is pressed
self.presub_calls = presub_calls
self.btn_submit = ipw.Button(description="Submit", disabled=False)
self.walltime = ipw.IntText(value=86000,
description='walltime',
style={'description_width': '120px'},
layout={'width': '30%'})
self.submit_out = ipw.Output()
self.job_details['walltime'] = self.walltime.value
def set_walltime(c):
self.job_details['walltime'] = self.walltime.value
def on_btn_submit_press(b):
for presub_call in self.presub_calls:
presub_call()
#self.parse_job_details()
keys_defined = self.job_details.keys()
with self.submit_out:
clear_output()
### CHECK VALIDITY OF INPUTS
if 'structure' not in keys_defined:
print("Please select a structure.")
return
if 'cp2k_code' not in keys_defined:
print("Please select a computer.")
return
if len(self.job_details['calc_name']) < 5:
print("Please enter a longer calculation description.")
return
### ODD CHARGE AND RKS
odd_charge = self.job_details['slab_analyzed']['total_charge']
if 'charge' in self.job_details.keys():
odd_charge += self.job_details['charge']
rks = True
if 'uks_switch' in self.job_details.keys():
if self.job_details['uks_switch'] == 'UKS':
rks = False
if odd_charge % 2 > 0 and rks:
print("ODD CHARGE AND RKS")
return
if self.job_details['workchain'] == 'NEBWorkchain':
if len(self.job_details['replica_pks'].split()) < 2:
print('Please select at least two replica_pks')
return
if self.job_details['workchain'] == 'PhononsWorkchain':
num_calcs = self.job_details['ncalcs']
num_rep = self.job_details['nreplicas']
if not (num_calcs % num_rep) == 0:
print('#Calculations', num_calcs)
print('#Replicas', num_rep)
print(
'Choose #Replicas so that #Calculations % #Replicas is 0.'
)
return
self.structure = self.job_details['structure']
self.code = self.job_details['cp2k_code']
print("SUBMITTING workchain ", self.the_workchain)
print("")
self.btn_submit.disabled = True
self.parse_job_details()
for field in self.submit_details.keys():
#if field != 'slab_analyzed':
print(field, self.submit_details.get_dict()[field])
if self.job_details['calc_name'] != 'DO NOT SUBMIT':
arg_dict = {
'code': self.code,
'structure': self.structure,
'parameters': self.submit_details
}
if self.struc_folder is not None:
arg_dict['struc_folder'] = self.struc_folder
outputs = submit(self.the_workchain, **arg_dict)
print(outputs)
else:
print("TEST NO SUBMISSION")
theworkchain = self.the_workchain()
outputs = theworkchain.build_calc_inputs(
structure=self.structure,
input_dict=self.submit_details.get_dict())
print(outputs['parameters'].get_dict())
print("")
print("DONE")
if self.job_details['calc_name'] != 'DO NOT SUBMIT':
the_workcalc = load_node(outputs.pid)
the_workcalc.description = self.job_details['calc_name']
self.btn_submit.on_click(on_btn_submit_press)
self.walltime.observe(set_walltime, 'value')
### ---------------------------------------------------------
### Define the ipw structure and create parent VBOX
children = [
ipw.HBox([self.btn_submit, self.walltime]), self.submit_out
]
super(SubmitButton, self).__init__(children=children, **kwargs)
### ---------------------------------------------------------
def parse_job_details(self):
self.submit_details = ParameterData()
self.struc_folder = None
if 'struc_folder' in self.job_details.keys(): ## e.g. for the NEB
self.struc_folder = self.job_details['struc_folder']
self.job_details.pop('struc_folder')
self.job_details['walltime'] = self.walltime.value
self.job_details.pop('slab_analyzed')
self.job_details.pop('cp2k_code')
self.job_details.pop('structure')
self.submit_details.set_dict(self.job_details)