diff --git a/src/aiidalab_qe_vibroscopy/app/model.py b/src/aiidalab_qe_vibroscopy/app/model.py index ef45adf..41f56a1 100644 --- a/src/aiidalab_qe_vibroscopy/app/model.py +++ b/src/aiidalab_qe_vibroscopy/app/model.py @@ -111,7 +111,7 @@ def set_model_state(self, parameters: dict): def reset(self): with self.hold_trait_notifications(): self.simulation_type = 1 - self.symmetry_symprec = 1e-5 + self.symmetry_symprec = self._get_default("symmetry_symprec") self.supercell = [2, 2, 2] self.supercell_x, self.supercell_y, self.supercell_z = self.supercell self.supercell_number_estimator = self._get_default( @@ -124,7 +124,7 @@ def _get_default(self, trait): def on_input_structure_change(self, _=None): if not self.input_structure: self.reset() - + else: self.disable_x, self.disable_y, self.disable_z = True, True, True pbc = self.input_structure.pbc diff --git a/src/aiidalab_qe_vibroscopy/app/settings.py b/src/aiidalab_qe_vibroscopy/app/settings.py index e697437..47ef5a4 100644 --- a/src/aiidalab_qe_vibroscopy/app/settings.py +++ b/src/aiidalab_qe_vibroscopy/app/settings.py @@ -261,7 +261,7 @@ def render(self): ] self.rendered = True - self._on_change_simulation_type({"new": 0}) + self._on_change_simulation_type({"new": 1}) def _on_input_structure_change(self, _): self.refresh(specific="structure")