From 4205de315f33590f53b3de85259729c49e636aa4 Mon Sep 17 00:00:00 2001 From: AndresOrtegaGuerrero Date: Wed, 22 Nov 2023 12:56:22 +0000 Subject: [PATCH] clean pdos setting --- src/aiidalab_qe/plugins/pdos/setting.py | 14 +++++--------- 1 file changed, 5 insertions(+), 9 deletions(-) diff --git a/src/aiidalab_qe/plugins/pdos/setting.py b/src/aiidalab_qe/plugins/pdos/setting.py index fb88a7bee..180a5c032 100644 --- a/src/aiidalab_qe/plugins/pdos/setting.py +++ b/src/aiidalab_qe/plugins/pdos/setting.py @@ -6,16 +6,10 @@ from aiida_quantumespresso.calculations.functions.create_kpoints_from_distance import ( create_kpoints_from_distance, ) +from aiida_quantumespresso.workflows.pdos import PdosWorkChain from aiidalab_qe.common.panel import Panel -# nscf_kpoints_distance values from PdosWorkChain -NSCF_DISTANCE_MAP = { - "fast": 0.5, - "moderate": 0.1, - "precise": 0.05, -} - class Setting(Panel): title = "PDOS" @@ -48,7 +42,9 @@ def __init__(self, **kwargs): @tl.observe("protocol") def _procotol_changed(self, change): - self.nscf_kpoints_distance.value = NSCF_DISTANCE_MAP[change["new"]] + self.nscf_kpoints_distance.value = PdosWorkChain.get_protocol_inputs( + change["new"] + )["nscf"]["kpoints_distance"] self._display_mesh() @tl.observe("input_structure") @@ -58,7 +54,7 @@ def _update_structure(self, _=None): def _display_mesh(self, _=None): if self.input_structure is None: return - mesh = create_kpoints_from_distance( + mesh = create_kpoints_from_distance.process_class._func( self.input_structure, orm.Float(self.nscf_kpoints_distance.value), orm.Bool(True),