From 989ff6360df903bb260d55d57ca1e4da119374eb Mon Sep 17 00:00:00 2001 From: Marnik Bercx Date: Tue, 29 Mar 2022 07:50:04 +0000 Subject: [PATCH] apply reviewer suggestions --- aiidalab_qe/node_view.py | 4 ++-- src/aiidalab_qe_workchain/__init__.py | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/aiidalab_qe/node_view.py b/aiidalab_qe/node_view.py index 0bd86fcdc..d918eff63 100644 --- a/aiidalab_qe/node_view.py +++ b/aiidalab_qe/node_view.py @@ -123,7 +123,7 @@ def export_bands_data(work_chain_node): def export_pdos_data(work_chain_node): if "dos" in work_chain_node.outputs: - fermi_energy = work_chain_node.outputs.band_parameters["fermi_energy"] + fermi_energy = work_chain_node.outputs.nscf_parameters["fermi_energy"] _, energy_dos, energy_units = work_chain_node.outputs.dos.get_x() tdos_values = { f"{n} | {u}": v for n, v, u in work_chain_node.outputs.dos.get_y() @@ -144,7 +144,7 @@ def export_pdos_data(work_chain_node): "dos_spin_up | states/eV" ) + tdos_values.pop("dos_spin_down | states/eV") - for projections, suffix in projection_list: + for projections, suffix in projection_list: # type: ProjectionData, str for orbital, pdos, energy in projections.get_pdos(): orbital_data = orbital.get_orbital_dict() kind_name = orbital_data["kind_name"] diff --git a/src/aiidalab_qe_workchain/__init__.py b/src/aiidalab_qe_workchain/__init__.py index c5f7d1bdb..fa669668e 100644 --- a/src/aiidalab_qe_workchain/__init__.py +++ b/src/aiidalab_qe_workchain/__init__.py @@ -353,9 +353,9 @@ def results(self): if "workchain_pdos" in self.ctx: self.out( "nscf_parameters", - self.ctx.workchain_pdos.outputs.nscf__output_parameters, + self.ctx.workchain_pdos.outputs.nscf.output_parameters, ) - self.out("dos", self.ctx.workchain_pdos.outputs.dos__output_dos) + self.out("dos", self.ctx.workchain_pdos.outputs.dos.output_dos) if "projections_up" in self.ctx.workchain_pdos.outputs.projwfc: self.out( "projections_up",