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Set structure traitlet to None before assigning new structure #549

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Set structure traitlet to None before assigning new structure #549

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c600eec
Set structure traitlet to None before assigning new structure
cpignedoli Nov 12, 2022
25a8b27
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jan 22, 2024
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6 changes: 3 additions & 3 deletions aiidalab_widgets_base/structures.py
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Original file line number Diff line number Diff line change
Expand Up @@ -312,6 +312,7 @@ def _observe_input_structure(self, change):
# If the `input_structure` trait is set to Atoms object, then the `structure` trait should be set to it as well.
self.history = []

self.structure = None
if isinstance(change["new"], ase.Atoms):
self.structure = change["new"]

Expand All @@ -327,9 +328,6 @@ def _observe_input_structure(self, change):
elif isinstance(change["new"], StructureData):
self.structure = change["new"].get_ase()

else:
self.structure = None

@tl.observe("structure")
def _structure_changed(self, change=None):
"""Perform some operations that depend on the value of `structure` trait.
Expand Down Expand Up @@ -408,6 +406,7 @@ def _validate_and_fix_ase_cell(self, ase_structure, vacuum_ang=10.0):

def _on_file_upload(self, change=None):
"""When file upload button is pressed."""
self.structure = None
for fname, item in change["new"].items():
self.structure = self._read_structure(fname, item["content"])
self.file_upload.value.clear()
Expand Down Expand Up @@ -782,6 +781,7 @@ def _on_button_pressed(self, change=None):
"""Convert SMILES to ASE structure when button is pressed."""
self.output.value = ""

self.structure = None
if not self.smiles.value:
return
spinner = f"Screening possible conformers {self.SPINNER}" # font-size:20em;
Expand Down