From 030fefe2facdbe907374fc7e5621c36df274fa96 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Philipp=20R=C3=BC=C3=9Fmann?= Date: Thu, 29 Feb 2024 15:33:17 +0000 Subject: [PATCH] Deactivate parsing of interpolated DOS files if no data is in there. --- aiida_kkr/workflows/kkr_imp_dos.py | 66 +++++++++++++++++++----------- 1 file changed, 41 insertions(+), 25 deletions(-) diff --git a/aiida_kkr/workflows/kkr_imp_dos.py b/aiida_kkr/workflows/kkr_imp_dos.py index 8af71706..68d66bef 100644 --- a/aiida_kkr/workflows/kkr_imp_dos.py +++ b/aiida_kkr/workflows/kkr_imp_dos.py @@ -21,7 +21,7 @@ __copyright__ = (u'Copyright (c), 2019, Forschungszentrum Jülich GmbH, ' 'IAS-1/PGI-1, Germany. All rights reserved.') __license__ = 'MIT license, see LICENSE.txt file' -__version__ = '0.7.1' +__version__ = '0.7.2' __contributors__ = (u'Fabian Bertoldo', u'Philipp Rüßmann') # activate verbose output, for debugging only @@ -158,7 +158,7 @@ def define(cls, spec): spec.output('last_calc_output_parameters', valid_type=Dict) spec.output('last_calc_info', valid_type=Dict) spec.output('dos_data', valid_type=XyData) - spec.output('dos_data_interpol', valid_type=XyData) + spec.output('dos_data_interpol', valid_type=XyData, required=False) spec.output('dos_data_lm', valid_type=XyData, required=False) spec.output('dos_data_interpol_lm', valid_type=XyData, required=False) spec.output('gf_dos_remote', valid_type=XyData, required=False, help='RemoteData node of the computed host GF.') @@ -594,10 +594,12 @@ def return_results(self): if dos_extracted: self.out('dos_data', dosXyDatas['dos_data']) - self.out('dos_data_interpol', dosXyDatas['dos_data_interpol']) + if 'dos_data_interpol' in dosXyDatas: + self.out('dos_data_interpol', dosXyDatas['dos_data_interpol']) if self.ctx.lmdos: self.out('dos_data_lm', dosXyDatas['dos_data_lm']) - self.out('dos_data_interpol_lm', dosXyDatas['dos_data_interpol_lm']) + if 'dos_data_interpol_lm' in dosXyDatas: + self.out('dos_data_interpol_lm', dosXyDatas['dos_data_interpol_lm']) message = f'INFO: workflow_info node: {outputnode_t.uuid}' print(message) @@ -732,25 +734,36 @@ def parse_impdosfiles(folder, natom, nspin, ef, use_lmdos): with folder.open(name0 + '.atom=%0.2i_spin%i.dat' % (iatom, ispin)) as dosfile: tmp = loadtxt(dosfile) dos.append(tmp) - with folder.open(name0 + '.interpol.atom=%0.2i_spin%i.dat' % (iatom, ispin)) as dosfile: - tmp = loadtxt(dosfile) - dos_int.append(tmp) + try: + with folder.open(name0 + '.interpol.atom=%0.2i_spin%i.dat' % (iatom, ispin)) as dosfile: + tmp = loadtxt(dosfile) + dos_int.append(tmp) + except: + # skip this, can happen if only a single energy point is there + pass except: # new file names with 3 digits for atom numbers with folder.open(name0 + '.atom=%0.3i_spin%i.dat' % (iatom, ispin)) as dosfile: tmp = loadtxt(dosfile) dos.append(tmp) - with folder.open(name0 + '.interpol.atom=%0.3i_spin%i.dat' % (iatom, ispin)) as dosfile: - tmp = loadtxt(dosfile) - dos_int.append(tmp) - dos, dos_int = array(dos), array(dos_int) + try: + with folder.open(name0 + '.interpol.atom=%0.3i_spin%i.dat' % (iatom, ispin)) as dosfile: + tmp = loadtxt(dosfile) + dos_int.append(tmp) + except: + # skip this, can happen if only a single energy point is there + pass + dos = array(dos) + if len(dos_int) > 0: + dos_int = array(dos_int) # convert to eV units eVscale = get_Ry2eV() dos[:, :, 0] = (dos[:, :, 0] - ef.value) * eVscale dos[:, :, 1:] = dos[:, :, 1:] / eVscale - dos_int[:, :, 0] = (dos_int[:, :, 0] - ef.value) * eVscale - dos_int[:, :, 1:] = dos_int[:, :, 1:] / eVscale + if len(dos_int) > 0: + dos_int[:, :, 0] = (dos_int[:, :, 0] - ef.value) * eVscale + dos_int[:, :, 1:] = dos_int[:, :, 1:] / eVscale # create output nodes dosnode = XyData() @@ -774,17 +787,20 @@ def parse_impdosfiles(folder, natom, nspin, ef, use_lmdos): dosnode.set_y(ylists[0], ylists[1], ylists[2]) # node for interpolated DOS - dosnode2 = XyData() - dosnode2.label = 'dos_interpol_data' - dosnode2.description = 'Array data containing iterpolated DOS (i.e. dos at finite imaginary part of energy). 3D array with (atoms, energy point, l-channel) dimensions.' - dosnode2.set_x(dos_int[:, :, 0], 'E-EF', 'eV') - ylists = [[], [], []] - for l in range(len(name)): - ylists[0].append(dos_int[:, :, 1 + l]) - ylists[1].append('interpolated dos ' + name[l]) - ylists[2].append('states/eV') - dosnode2.set_y(ylists[0], ylists[1], ylists[2]) - - output = {'dos_data': dosnode, 'dos_data_interpol': dosnode2} + if len(dos_int) > 0: + dosnode2 = XyData() + dosnode2.label = 'dos_interpol_data' + dosnode2.description = 'Array data containing iterpolated DOS (i.e. dos at finite imaginary part of energy). 3D array with (atoms, energy point, l-channel) dimensions.' + dosnode2.set_x(dos_int[:, :, 0], 'E-EF', 'eV') + ylists = [[], [], []] + for l in range(len(name)): + ylists[0].append(dos_int[:, :, 1 + l]) + ylists[1].append('interpolated dos ' + name[l]) + ylists[2].append('states/eV') + dosnode2.set_y(ylists[0], ylists[1], ylists[2]) + + output = {'dos_data': dosnode, 'dos_data_interpol': dosnode2} + else: + output = {'dos_data': dosnode} return output