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feat: Override Pair Potentials (#1805) #1826

Merged
merged 27 commits into from
Apr 8, 2024
Merged

feat: Override Pair Potentials (#1805) #1826

merged 27 commits into from
Apr 8, 2024

Commits on Mar 11, 2024

  1. Remove old fwds dec.

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    trisyoungs committed Mar 11, 2024
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  2. Add initial PairPotentialOverride class.

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    trisyoungs committed Mar 11, 2024
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  3. Remove old keyword enum.

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    trisyoungs committed Mar 11, 2024
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Commits on Mar 12, 2024

  1. Reimagine things a bit, add old-style I/O.

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    trisyoungs committed Mar 12, 2024
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Commits on Mar 14, 2024

  1. Add new unit tests dir for pairpotentials and test analytic energy an… 

    …d force against tabulated.
    @trisyoungs
    trisyoungs committed Mar 14, 2024
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  2. Split up forcefield tab pages.

    @trisyoungs
    trisyoungs committed Mar 14, 2024
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Commits on Mar 18, 2024

  1. Fix comments.

    @trisyoungs
    trisyoungs committed Mar 18, 2024
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  2. Default to Add.

    @trisyoungs
    trisyoungs committed Mar 18, 2024
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  3. Model for PairPotentialOverride.

    @trisyoungs
    trisyoungs committed Mar 18, 2024
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  4. Editing of overrides in GUI (no add/remove yet).

    @trisyoungs
    trisyoungs committed Mar 18, 2024
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  5. Rename variables.

    @trisyoungs
    trisyoungs committed Mar 18, 2024
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  6. Defaults for atom type name matches.

    @trisyoungs
    trisyoungs committed Mar 18, 2024
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Commits on Mar 20, 2024

  1. Convenience function to disable all (but a specific) module when test… 

    …ing.
    @trisyoungs
    trisyoungs committed Mar 20, 2024
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  2. Add pair potential overrides unit test.

    @trisyoungs
    trisyoungs committed Mar 20, 2024
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Commits on Mar 22, 2024

  1. Split pait potential generation up into three separate stages.

    @trisyoungs
    trisyoungs committed Mar 22, 2024
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  2. Remove Cosine truncation scheme (bad, never used) and refactor analyt… 

    …ic energy / force routines.
    @trisyoungs
    trisyoungs committed Mar 22, 2024
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  3. Don't store atom type pointers in PairPotential.

    @trisyoungs
    trisyoungs committed Mar 22, 2024
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Commits on Mar 26, 2024

  1. Add ctor for PairPotential not based on AtomTypes.

    @trisyoungs
    trisyoungs committed Mar 26, 2024
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  2. Simplify call.

    @trisyoungs
    trisyoungs committed Mar 26, 2024
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  3. Finalise override potential application.

    @trisyoungs
    trisyoungs committed Mar 26, 2024
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  4. Working unit tests.

    @trisyoungs
    trisyoungs committed Mar 26, 2024
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  5. Don't forget to clear overrides.

    @trisyoungs
    trisyoungs committed Mar 26, 2024
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  6. Move overrides to CoreData.

    @trisyoungs
    trisyoungs committed Mar 26, 2024
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  7. TOML serialisation.

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    trisyoungs committed Mar 26, 2024
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  8. Add override systemtest to catch TOML round-trip errors.

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    trisyoungs committed Mar 26, 2024
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  9. Turn off TOML again.

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    trisyoungs committed Mar 26, 2024
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Commits on Mar 27, 2024

  1. Missing input file.

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    trisyoungs committed Mar 27, 2024
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