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Fix runtime bugs in model loading, singlepoint submission, and results views #12

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Merged
oerc0122 merged 1 commit into from
Oct 28, 2026
Merged

Fix runtime bugs in model loading, singlepoint submission, and results views #12

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7 changes: 6 additions & 1 deletion src/aiidalab_mlip/steps/model.py
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Original file line number Diff line number Diff line change
Expand Up @@ -282,7 +282,12 @@ def update_codes(self, _: ipw.Button | None = None) -> None:
self.code.options = code_labels

if code_labels:
self.code.value = code_labels[0]
if "janus" in code_labels:

@jkshenton jkshenton Oct 9, 2026

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This is very minor, but when you have 'feff' also installed the MLIP app defaults to that if this fix is not in place.

self.code.value = "janus"
elif any("janus" in c for c in code_labels):
self.code.value = next(c for c in code_labels if "janus" in c)
else:
self.code.value = code_labels[0]

def update_models(self, _: ipw.Button | None = None) -> None:
"""Update the list of available models."""
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12 changes: 10 additions & 2 deletions src/aiidalab_mlip/steps/results.py
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Expand Up @@ -145,7 +145,12 @@ def _refresh_process_list(self) -> None:
options = []

for pk, ctime, label, _state, exit_status in results:
status_icon = "OK" if exit_status == 0 else "ERR" if exit_status else "RUN"
if exit_status == 0:

@jkshenton jkshenton Oct 9, 2026

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I think you need some guard like this, otherwise you get

Calculation exited with status: None

For things that are still running. There might be a neater fix though

status_icon = "OK"
elif _state in ("created", "waiting", "running"):
status_icon = "RUN"
else:
status_icon = f"ERR ({exit_status})"
time_str = ctime.strftime("%Y-%m-%d %H:%M")

# Add to select options
Expand Down Expand Up @@ -177,7 +182,10 @@ def _on_load_click(self, _button: ipw.Button | None = None) -> None:
self.node_tree.value = node.uuid

# Check if calculation finished successfully
if node.exit_status != 0:
if not node.is_finished:
self.status.warning(f"Calculation is currently {node.process_state.value}...")
return
if node.exit_status not in (0, None):
self.status.failure(f"Calculation exited with status: {node.exit_status}")
return

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