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@lang-m lang-m commented Oct 9, 2025

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lang-m commented Oct 9, 2025

@avishina The file test_uppsala_generated_files.py added as part of this PR defines a few functions to test the extraction of required quantities (currently for Js and MAE). Each test generates fake RSPt output with only the relevant lines (some lines around them) and other lines that could break the extraction if it has bugs. Could you please review these tests and in particularly carefully check the calculation of the reference values, which is also done inside the functions.

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lang-m commented Oct 22, 2025

For MAE: try total energy first and fall back to force theorem.

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lang-m commented Oct 22, 2025

For Tc:

  • by default use specific heat (@nurgh1952 will share a script to calculate Tc)
  • if multiple Mc_* directories are present compute Tc from Binder cumulant

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lang-m commented Oct 22, 2025

Record how MAE and Tc have been calculated in new description field:

...
  MAE:
    ontology_label: MagnetocrystallineAnisotropyEnergy
    ontology_iri: https://w3id.org/emmo/domain/magnetic_material#EMMO_e9e3b7d2-d4fa-5140-88dc-2f0d60cf6d15
    unit: MJ / m3
    value: 0.15695236255019668
    description: MAE from force theorem OR MAE from total energy
  Tc:
    ontology_label: CurieTemperature
    ontology_iri: https://w3id.org/emmo#EMMO_6b5af5a8_a2d8_4353_a1d6_54c9f778343d
    unit: K
    value: 0.0
    description: Tc from specific heat OR Tc from Binder cumulant

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