Fixing an issue in the tests arising from the change in formatting

JPchico · Apr 26, 2024 · 63cf037 · 63cf037
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commit 63cf037
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Showing 2 changed files with 8 additions and 4 deletions.
diff --git a/tests/test_generate_inputs/test_input_generate_minimize_eam_alloy_False_.txt b/tests/test_generate_inputs/test_input_generate_minimize_eam_alloy_False_.txt
@@ -23,16 +23,18 @@ compute pe_atom_all_aiida all pe/atom
 compute ke_atom_all_aiida all ke/atom    
 compute stress_atom_all_aiida all stress/atom NULL
 compute pressure_all_aiida all pressure thermo_temp
+compute property_atom_all_aiida all property/atom   fx   fy
 #-------------------------End of the Compute information-------------------------#
 #------------------------Start of the Thermo information-------------------------#
 thermo_style custom step pe ke press pxx pyy pzz etotal c_pressure_all_aiida c_pressure_all_aiida[1] c_pressure_all_aiida[2] c_pressure_all_aiida[3] c_pressure_all_aiida[4] c_pressure_all_aiida[5] c_pressure_all_aiida[6]
 thermo 100
 #-------------------------End of the Thermo information--------------------------#
 #-------------------------Start of the Dump information--------------------------#
-dump aiida all custom 1000 temp.dump id type element x y z c_pe_atom_all_aiida c_ke_atom_all_aiida c_stress_atom_all_aiida[1] c_stress_atom_all_aiida[2] c_stress_atom_all_aiida[3] c_stress_atom_all_aiida[4] c_stress_atom_all_aiida[5] c_stress_atom_all_aiida[6]
+dump aiida all custom 1000 temp.dump id type element x y z c_pe_atom_all_aiida c_ke_atom_all_aiida c_stress_atom_all_aiida[1] c_stress_atom_all_aiida[2] c_stress_atom_all_aiida[3] c_stress_atom_all_aiida[4] c_stress_atom_all_aiida[5] c_stress_atom_all_aiida[6] c_property_atom_all_aiida[*]
 dump_modify aiida sort id
 dump_modify aiida element Fe Fe
-dump_modify aiida format line "%6d %4d %4s %16.10f %16.10f %16.10f %16.10f %16.10f %16.10f %16.10f %16.10f %16.10f %16.10f %16.10f"
+dump_modify aiida format int ' %d ' 
+dump_modify aiida format float ' %16.10e ' 
 #--------------------------End of the Dump information---------------------------#
 #---------------------Start of the Minimization information----------------------#
 min_style cg

diff --git a/tests/test_generate_inputs/test_input_generate_minimize_eam_alloy_True_.txt b/tests/test_generate_inputs/test_input_generate_minimize_eam_alloy_True_.txt
@@ -23,16 +23,18 @@ compute pe_atom_all_aiida all pe/atom
 compute ke_atom_all_aiida all ke/atom    
 compute stress_atom_all_aiida all stress/atom NULL
 compute pressure_all_aiida all pressure thermo_temp
+compute property_atom_all_aiida all property/atom   fx   fy
 #-------------------------End of the Compute information-------------------------#
 #------------------------Start of the Thermo information-------------------------#
 thermo_style custom step pe ke press pxx pyy pzz etotal c_pressure_all_aiida c_pressure_all_aiida[1] c_pressure_all_aiida[2] c_pressure_all_aiida[3] c_pressure_all_aiida[4] c_pressure_all_aiida[5] c_pressure_all_aiida[6]
 thermo 100
 #-------------------------End of the Thermo information--------------------------#
 #-------------------------Start of the Dump information--------------------------#
-dump aiida all custom 1000 temp.dump id type element x y z c_pe_atom_all_aiida c_ke_atom_all_aiida c_stress_atom_all_aiida[1] c_stress_atom_all_aiida[2] c_stress_atom_all_aiida[3] c_stress_atom_all_aiida[4] c_stress_atom_all_aiida[5] c_stress_atom_all_aiida[6]
+dump aiida all custom 1000 temp.dump id type element x y z c_pe_atom_all_aiida c_ke_atom_all_aiida c_stress_atom_all_aiida[1] c_stress_atom_all_aiida[2] c_stress_atom_all_aiida[3] c_stress_atom_all_aiida[4] c_stress_atom_all_aiida[5] c_stress_atom_all_aiida[6] c_property_atom_all_aiida[*]
 dump_modify aiida sort id
 dump_modify aiida element Fe Fe
-dump_modify aiida format line "%6d %4d %4s %16.10f %16.10f %16.10f %16.10f %16.10f %16.10f %16.10f %16.10f %16.10f %16.10f %16.10f"
+dump_modify aiida format int ' %d ' 
+dump_modify aiida format float ' %16.10e ' 
 #--------------------------End of the Dump information---------------------------#
 #---------------------Start of the Minimization information----------------------#
 min_style cg