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lines changed Original file line number Diff line number Diff line change @@ -189,7 +189,7 @@ def compute_xy(
189189
190190 reference_node = orm .load_node (report .reference .uuid )
191191 output_parameters_r : orm .Dict = reference_node .outputs .output_parameters
192- y_ref = output_parameters_r [' cohesive_energy_per_atom' ]
192+ y_ref = output_parameters_r [" cohesive_energy_per_atom" ]
193193
194194 xs = []
195195 ys = []
@@ -198,24 +198,25 @@ def compute_xy(
198198 if node_point .exit_status != 0 :
199199 # TODO: log to a warning file for where the node is not finished_okay
200200 continue
201-
201+
202202 x = node_point .wavefunction_cutoff
203203 xs .append (x )
204204
205205 node = orm .load_node (node_point .uuid )
206206 output_parameters_p : orm .Dict = node .outputs .output_parameters
207207
208- y = (output_parameters_p [' cohesive_energy_per_atom' ] - y_ref ) / y_ref * 100
208+ y = (output_parameters_p [" cohesive_energy_per_atom" ] - y_ref ) / y_ref * 100
209209 ys .append (y )
210- ys_cohesive_energy_per_atom .append (output_parameters_p ['cohesive_energy_per_atom' ])
210+ ys_cohesive_energy_per_atom .append (
211+ output_parameters_p ["cohesive_energy_per_atom" ]
212+ )
211213
212214 return {
213- 'xs' : xs ,
214- 'ys' : ys ,
215- ' ys_relative_diff' : ys ,
216- ' ys_cohesive_energy_per_atom' : ys_cohesive_energy_per_atom ,
217- ' metadata' : {
218- ' unit' : '%' ,
219- }
215+ "xs" : xs ,
216+ "ys" : ys ,
217+ " ys_relative_diff" : ys ,
218+ " ys_cohesive_energy_per_atom" : ys_cohesive_energy_per_atom ,
219+ " metadata" : {
220+ " unit" : "%" ,
221+ },
220222 }
221-
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