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PRFO TS optimiser improvements #199

Merged
merged 10 commits into from
Nov 18, 2022
Merged

PRFO TS optimiser improvements #199

merged 10 commits into from
Nov 18, 2022

Commits on Nov 16, 2022

  1. Skip redundant hessian calculation

    @t-young31
    t-young31 committed Nov 16, 2022
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  2. Check for None energy

    @t-young31
    t-young31 committed Nov 16, 2022
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  3. Clear trajectory file if exists

    @t-young31
    t-young31 committed Nov 16, 2022
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  4. Use cfro like opt

    @t-young31
    t-young31 committed Nov 16, 2022
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  5. Add hessian recalculation

    @t-young31
    t-young31 committed Nov 16, 2022
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  6. Use smaller step size for TS opt

    @t-young31
    t-young31 committed Nov 16, 2022
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  7. Add primitives if missing

    @t-young31
    t-young31 committed Nov 16, 2022
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  8. Add missing import

    @t-young31
    t-young31 committed Nov 16, 2022
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  9. Add tests and update changelog

    @t-young31
    t-young31 committed Nov 16, 2022
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  10. Add more tests

    @t-young31
    t-young31 committed Nov 16, 2022
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