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  • 13 commits
  • 154 files changed
  • 2 contributors

Commits on Oct 14, 2026

  1. Clean the implementation of temperature_or_pressure arguments somewhat ( 

    #369)
    @prehner
    prehner committed Oct 14, 2026
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  2. Implement DFT at fixed moles (#371)

    @prehner
    prehner committed Oct 14, 2026
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  3. Pass external potentials as quantities and always cap them consistent… 

    …ly (#372)
    @prehner
    prehner committed Oct 14, 2026
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  4. Restructure Python DFT interface (#376)

    @prehner
    prehner committed Oct 14, 2026
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  5. Update to num-dual v0.15

    @prehner
    prehner committed Oct 14, 2026
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  6. Fix calculation of bulk state when moles are specified (#382)

    @prehner
    prehner committed Oct 14, 2026
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  7. Extend Newton solver to DFT specifications other than chemical potent… 

    …ials
    @prehner
    prehner committed Oct 14, 2026
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  8. Use rayon to parallelize the evaluation of the functional

    @prehner
    prehner committed Oct 14, 2026
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  9. Update changelog

    @prehner
    prehner committed Oct 14, 2026
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  10. update DFT notebooks

    @prehner
    prehner committed Oct 14, 2026
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  11. Revive curved interfaces

    @prehner
    prehner committed Oct 14, 2026
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  12. Updates to the DFT theory guide (#388) 

    * Updates to the DFT theory guide

* Add section on constrained DFT

* More cleanups

* Adapt Newton solver description to match EL equation and particle constraint DFT
    @prehner
    prehner committed Oct 14, 2026
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  13. Correct Henry coefficients with homosegmented DFT

    @prehner
    prehner committed Oct 14, 2026
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