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feat: add Output.get_final_energy_components() - #290

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haneug:feat/get_final_energy_components
Draft

haneug wants to merge 3 commits into
faccts:mainfrom
haneug:feat/get_final_energy_components

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@haneug

@haneug haneug commented Sep 3, 2026

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Closes Issues

Closes #281

  • Write proper CHANGELOG
  • Split enum into two enums

Description

  • Adds a new getter method Output.get_final_energy_components() which combines the energies of Output.get_energies and additional separate corrections (dispersion and gcp)
  • Also adds an enum for the dict entries in both energy methods. It is not meant to be used as the actual API but as a reference for the available energies.

Release Notes

Added

  • Added Output.get_final_energy_components() which resolves the final energy contributions. (#XXX)

- added gcp and vdw contribution to get energies
- added property `energy` to the `Energy` base class for easier access
- added an enum to keep track of the energy types of get_energies
@haneug haneug added this to the 3.0.0 milestone Sep 3, 2026
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haneug requested a review from nakul680 September 3, 2026 08:49
@haneug haneug self-assigned this Sep 3, 2026
@haneug haneug added the enhancement New feature or request label Sep 3, 2026

@nakul680 nakul680 left a comment

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Looks good!

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Successfully merging this pull request may close these issues.

Missing components in Output.get_energies()

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