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Energies panel: group the energies (Total, Components, Thermochemistry, Solvation, Derived) #283

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Description

@ohlincha

The Energies panel (KeyValuePropertyPanel over every scalar property of class Energy) is one flat list in stored order; after #176 a frequency run shows about 12 rows mixed together.

Agreed (2026-10-11)

  • Groups, in this order: Total (Total Energy first, then the method's own energy: SCF, DFT, MP2…CCSD(T), CASSCF, semi-empirical, Heat of Formation); Components (nuclear repulsion, one-/two-electron, kinetic, potential, Coulomb, exchange, exchange-correlation, correlation, van der Waals); Thermochemistry (ZPE, thermal energy, H, T·S, G, Cp; temperature and pressure in the heading, not as rows); Solvation (Thermochemistry and solvation-energy parsing gaps (Gaussian, NWChem) #176's property, model and solvent in the heading); Derived (IP, EA, PA, dissociation, excitation, reaction/conformational differences, rotational barrier).
  • Empty groups are not shown. Headings are plain bold rows in the same table, no extra spacing; copying the table still works.
  • Components starts folded ("▸ Components (4)"), the others open; the fold state is remembered per user. Folded, the panel is no taller than today's list.
  • The group is a column in data/client/config/properties, so a new property needs only its line there.
  • "Entropy Term (T*S)" → "Entropy Term (T·S)"; THERMOTEMP moves into the Thermochemistry heading.

After #176 (it adds the solvation property to the same file). Check: headless before/after screenshot of a G16 frequency run.

Activity

  1. ohlincha commented on Oct 11, 2026

    @ohlincha
    CollaboratorAuthor

    4b00fa4: grouped as agreed; Components folded with its count, fold state per user, temperature in the Thermochemistry heading, T·S. Not possible yet: pressure, solvent and solvation model in the headings, because no parser stores them. Checked headless on a G16 frequency calculation and an ECCE-QM GeoVib calculation (tests/apps/energies_groups_test.py). To be checked on screen.

  2. ohlincha commented on Oct 12, 2026

    @ohlincha
    CollaboratorAuthor

    Checked on screen (Linux): fixed.

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