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QuantiseDiatomic updates #300

Merged
merged 14 commits into from
Aug 25, 2023
Merged

QuantiseDiatomic updates #300

merged 14 commits into from
Aug 25, 2023

Commits on Aug 25, 2023

  1. Correct for periodicity in quantise_diatomic

    @Alexsp32 @jamesgardner1421
    Alexsp32 authored and jamesgardner1421 committed Aug 25, 2023
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  2. Split velocity array into slab & molecule as well

    @Alexsp32 @jamesgardner1421
    Alexsp32 authored and jamesgardner1421 committed Aug 25, 2023
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  3. Checking for PeriodicCell now type invariant

    @Alexsp32 @jamesgardner1421
    Alexsp32 authored and jamesgardner1421 committed Aug 25, 2023
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  4. Partial fix for #292

    @Alexsp32 @jamesgardner1421
    Alexsp32 authored and jamesgardner1421 committed Aug 25, 2023
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  5. Add debug info

    @Alexsp32 @jamesgardner1421
    Alexsp32 authored and jamesgardner1421 committed Aug 25, 2023
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  6. More debug info

    @Alexsp32 @jamesgardner1421
    Alexsp32 authored and jamesgardner1421 committed Aug 25, 2023
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  7. Possibly translating in the wrong direction

    @Alexsp32 @jamesgardner1421
    Alexsp32 authored and jamesgardner1421 committed Aug 25, 2023
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  8. More debug outputs

    @Alexsp32 @jamesgardner1421
    Alexsp32 authored and jamesgardner1421 committed Aug 25, 2023
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  9. Fix unrelated typo

    @Alexsp32 @jamesgardner1421
    Alexsp32 authored and jamesgardner1421 committed Aug 25, 2023
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  10. Improve accuracy of equilibrium bond length

    @jamesgardner1421
    jamesgardner1421 committed Aug 25, 2023
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  11. Fix missing import

    @jamesgardner1421
    jamesgardner1421 committed Aug 25, 2023
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  12. Add vectorised version of quantise_diatomic 

    `quantise_diatomic` is now able to process a single configuration
or a vector of multiple configurations.
This improves performance for multiple configurations,
as only one potential-specific binding curve is
generated to analyse all configurations.
    @Alexsp32 @jamesgardner1421
    Alexsp32 authored and jamesgardner1421 committed Aug 25, 2023
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  13. Delay rounding of J values until return

    @jamesgardner1421
    jamesgardner1421 committed Aug 25, 2023
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  14. Fix type definition

    @jamesgardner1421
    jamesgardner1421 committed Aug 25, 2023
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