Skip to content

Fix task creation #354

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Open
ladinesa wants to merge 1 commit into
base: develop
Choose a base branch
from
+3 −13
Open

Fix task creation #354

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
7 changes: 3 additions & 4 deletions src/nomad_simulations/schema_packages/workflow/general.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -135,11 +135,11 @@ class SimulationWorkflowResults(WorkflowTime):
# self.final_outputs = archive.data.outputs[-1]


class SimulationTaskReference(TaskReference, SimulationTask):
class SimulationTaskReference(TaskReference):
pass


class SimulationWorkflow(Workflow, SimulationTask):
class SimulationWorkflow(Workflow):
"""
Base class for simulation workflows.

Expand Down Expand Up @@ -209,6 +209,7 @@ def map_tasks(self, archive: EntryArchive) -> None:
name=f'{self._task_label} {n}',
outputs=[Link(name='Outputs', section=output)],
)
self.m_append('tasks', task)
tasks.append(task)
tstart = output.wall_start
tend = outputs[parent_n].wall_end
Expand All @@ -228,8 +229,6 @@ def map_tasks(self, archive: EntryArchive) -> None:
]
)

self.tasks.extend(tasks)

def normalize(self, archive: EntryArchive, logger: BoundLogger):
"""
Link tasks based on start and end times.
Expand Down
9 changes: 0 additions & 9 deletions src/nomad_simulations/schema_packages/workflow/molecular_dynamics.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -1359,12 +1359,3 @@ def map_outputs(self, archive: EntryArchive, logger: BoundLogger = None) -> None
if not self.results:
self.results = MolecularDynamicsResults()
super().map_outputs(archive, logger=logger)

def normalize(self, archive, logger):
super().normalize(archive, logger)

if not self.method:
self.method = MolecularDynamicsMethod()

if not self.results:
self.results = MolecularDynamicsResults()
Loading