def add_work(self, parameters):
from fireworks.core.firework import FireWork
tasks = []
job = parameters['job']
print('adding job ' + job + ' to the workslist as ', self.fw_id)
if job == 'prep':
launch_spec = {
'task_type': 'Preparation job',
'_category': 'cluster',
'_queueadapter': 'qadapterdict'
}
task = VaspGWInputTask(parameters)
tasks.append(task)
task = VaspGWExecuteTask(parameters)
tasks.append(task)
task = VaspGWToDiagTask(parameters)
tasks.append(task)
task = VaspGWExecuteTask(parameters)
tasks.append(task)
fw = FireWork(tasks,
spec=launch_spec,
name=job,
created_on=now(),
fw_id=self.fw_id)
self.connections[self.fw_id] = []
self.prep_id = self.fw_id
self.fw_id += 1
print(self.connections)
elif job in ['G0W0', 'GW0', 'scGW0']:
launch_spec = {
'task_type': 'GW job',
'_category': 'cluster',
'_queueadapter': 'qadapterdict'
}
task = VaspGWInputTask(parameters)
tasks.append(task)
task = VaspGWGetPrepResTask(parameters)
tasks.append(task)
task = VaspGWExecuteTask(parameters)
tasks.append(task)
if parameters['spec']['converge']:
task = VaspGWWriteConDatTask(parameters)
tasks.append(task)
task = VaspGWTestConTask(parameters)
tasks.append(task)
fw = FireWork(tasks,
spec=launch_spec,
name=job,
created_on=now(),
fw_id=self.fw_id)
self.connections[self.fw_id] = []
self.connections[self.prep_id].append(self.fw_id)
self.fw_id += 1
else:
fw = []
print('unspecified job, this should have been captured before !!')
exit()
self.work_list.append(fw)
def create(self):
from fireworks.core.firework import Workflow
self.wf = Workflow(self.work_list,
self.connections,
name='VaspGWFWWorkFlow',
created_on=now())
print('creating workflow')
def add_work(self, parameters):
from fireworks.core.firework import FireWork
tasks = []
job = parameters['job']
print('adding job ' + job + ' to the workslist as ', self.fw_id)
if job == 'prep':
launch_spec = {'task_type': 'Preparation job', '_category': 'cluster', '_queueadapter': 'qadapterdict'}
task = VaspGWInputTask(parameters)
tasks.append(task)
task = VaspGWExecuteTask(parameters)
tasks.append(task)
task = VaspGWToDiagTask(parameters)
tasks.append(task)
task = VaspGWExecuteTask(parameters)
tasks.append(task)
fw = FireWork(tasks, spec=launch_spec, name=job, created_on=now(), fw_id=self.fw_id)
self.connections[self.fw_id] = []
self.prep_id = self.fw_id
self.fw_id += 1
print(self.connections)
elif job in ['G0W0', 'GW0', 'scGW0']:
launch_spec = {'task_type': 'GW job', '_category': 'cluster', '_queueadapter': 'qadapterdict'}
task = VaspGWInputTask(parameters)
tasks.append(task)
task = VaspGWGetPrepResTask(parameters)
tasks.append(task)
task = VaspGWExecuteTask(parameters)
tasks.append(task)
if parameters['spec']['converge']:
task = VaspGWWriteConDatTask(parameters)
tasks.append(task)
task = VaspGWTestConTask(parameters)
tasks.append(task)
fw = FireWork(tasks, spec=launch_spec, name=job, created_on=now(), fw_id=self.fw_id)
self.connections[self.fw_id] = []
self.connections[self.prep_id].append(self.fw_id)
self.fw_id += 1
else:
fw = []
print('unspecified job, this should have been captured before !!')
exit()
self.work_list.append(fw)
def create(self):
from fireworks.core.firework import Workflow
self.wf = Workflow(self.work_list, self.connections, name='VaspGWFWWorkFlow', created_on=now())
print('creating workflow')