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fix: report correct elements and concentrations in composition_scaling #278

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srmnitc merged 1 commit into from
Aug 8, 2026
+19 −0
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fix: report correct elements and concentrations in composition_scaling #278

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19 changes: 19 additions & 0 deletions calphy/routines.py
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Original file line number Diff line number Diff line change
Expand Up @@ -694,6 +694,25 @@ def routine_composition_scaling(job):
mcorsum = job.mass_integration(ref_mass, target_masses, target_counts)

job.fe = job.fe - mcorsum

# Restore the original element list so that submit_report writes the
# correct element names (e.g. 'Pd Cu') instead of the pair_list_old
# mapping (e.g. 'Pd Pd') that was needed during the LAMMPS integration.
job.calc.element = backup_element

# Update _element_dict to reflect the output composition so that
# report.yaml records the target concentrations rather than the input
# structure's composition (which is typically a pure element).
output_comp = job.calc.composition_scaling.output_chemical_composition
total_atoms = sum(output_comp.values())
for el in backup_element:
if el in output_comp:
job.calc._element_dict[el]["count"] = output_comp[el]
job.calc._element_dict[el]["composition"] = output_comp[el] / total_atoms
else:
job.calc._element_dict[el]["count"] = 0
job.calc._element_dict[el]["composition"] = 0.0

job.submit_report(
extra_dict={
"results": {
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