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E.g.
In [11]: w2=load_workflow(2) In [44]: s2=StructureData() In [45]: s2 Out[45]: <StructureData: uuid: 780f3af8-77e7-4cec-a711-c8eb7e4b76ef (unstored)> In [46]: s2.store() Out[46]: <StructureData: uuid: 780f3af8-77e7-4cec-a711-c8eb7e4b76ef (pk: 787)> In [47]: w2.add_result('structure',s2) In [48]: w2.get_results() Out[48]: {u'params': <ParameterData: uuid: bf245765-f5b5-414d-a038-67a79be5854d (pk: 785)>} In [49]: w2.add_result('structure2',s2) In [50]: w2.get_results() Out[50]: {u'params': <ParameterData: uuid: bf245765-f5b5-414d-a038-67a79be5854d (pk: 785)>, u'structure2': <StructureData: uuid: 780f3af8-77e7-4cec-a711-c8eb7e4b76ef (pk: 787)>} In [51]: w2.get_attributes() Out[51]: {u'submission_has_failed': False, u'update_calculation_set': {u'max_wallclock_seconds': 86400, u'resources': {u'num_machines': 1, u'num_mpiprocs_per_machine': 16}}, u'update_parameters': {u'CONTROL': {u'max_seconds': 74193}}, u'update_settings': {u'cmdline': [u'-nk', u'16']}} In [52]: w2.get_parameters() Out[52]: {u'band_calculation_set': {}, u'band_group_name': u'bands_finished_pw_kpts_dist_0p2_smear_cold_psfam_SSSPv0p7effPBE_volthr_0p01_calc_vc-relax_deg_0p02', u'band_input': {u'automatic_parallelization': {u'max_num_machines': 1, u'max_wall_time_seconds': 86400}, u'distance_kpoints_in_dispersion': 0.01}, u'band_parameters_update': {u'ELECTRONS': {u'conv_thr': 4e-09, u'diagonalization': u'cg'}}, u'calculation_set': {}, u'codename': u'pw-5.2.0', u'group_name': u'pw_finished_pw_kpts_dist_0p2_smear_cold_psfam_SSSPv0p7effPBE_volthr_0p01_calc_vc-relax_deg_0p02', u'input': {u'automatic_parallelization': {u'max_num_machines': 1, u'max_wall_time_seconds': 86400, u'target_time_seconds': 28800}, u'clean_workdir': True, u'distance_kpoints_in_mesh': 0.2, u'finish_with_scf': False, u'relaxation_scheme': u'vc-relax', u'volume_convergence_threshold': 0.01}, u'kpoints': <KpointsData: uuid: 7b521778-f4a9-4231-ae5f-8f3b58d80746 (pk: 715)>, u'parameters': {u'ELECTRONS': {u'conv_thr': 8e-11, u'electron_maxstep': 100}, u'SYSTEM': {u'degauss': 0.02, u'ecutrho': 840.0, u'ecutwfc': 70.0, u'occupations': u'smearing', u'smearing': u'cold'}}, u'pseudo_family': u'SSSP_v0.7_eff_PBE', u'structure': <StructureData: uuid: 780f3af8-77e7-4cec-a711-c8eb7e4b76ef (pk: 787)>} In [53]: w2.add_result('pseudo_family',s2) In [54]: w2.get_results() Out[54]: {u'params': <ParameterData: uuid: bf245765-f5b5-414d-a038-67a79be5854d (pk: 785)>, u'structure2': <StructureData: uuid: 780f3af8-77e7-4cec-a711-c8eb7e4b76ef (pk: 787)>}
The text was updated successfully, but these errors were encountered:
Merge pull request #962 from szoupanos/fix_for_960
0a3fca1
Fix for #960
Fixed by #962
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szoupanos
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The text was updated successfully, but these errors were encountered: