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fixed_composition feature #95

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merged 5 commits into from
Dec 16, 2024

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  • Include the option of setting a fixed composition (e.g., 3 C, 5 O, 2 H, 1 N; no other atoms)
    • avoids the stupid setting of min_num_atoms and max_num_atoms to appropriate values to implicitly use this "hidden" feature
  • Shift check_config into each subclass of BaseConfig so that the Configs can be checked independent of each other but can still be checked together if desired by the ConfigManager
  • Moving all GenerateConfig-related checks from the beginning of the actual function to the generalized check_config so that the function that actually DOES things is free of 100 lines of sanity checks
  • More tests regarding the composition-based features

…fic functions; minor adjustments

Signed-off-by: Marcel Müller <[email protected]>
Signed-off-by: Marcel Müller <[email protected]>
@marcelmbn marcelmbn added the enhancement New feature or request label Dec 13, 2024
@marcelmbn marcelmbn self-assigned this Dec 13, 2024
@marcelmbn marcelmbn linked an issue Dec 13, 2024 that may be closed by this pull request
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marcelmbn commented Dec 13, 2024

Please don't merge immediately after (possible) acceptance of the changes, as I still want to go through it once.

Okay, should be fine from my side.

@marcelmbn marcelmbn merged commit baf1dda into grimme-lab:main Dec 16, 2024
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@marcelmbn marcelmbn deleted the feat/fixed_composition branch December 16, 2024 10:25
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Limit to element_composition
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