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The IRC method #168

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wants to merge 33 commits into from
Closed

The IRC method #168

wants to merge 33 commits into from

Commits on Jul 5, 2023

  1. IRC is now handled with optimize.Optimizer()

    @hjnpark
    hjnpark committed Jul 5, 2023
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  2. IRC step in optimizer.step() is fixed. IRC test needs to be added

    @hjnpark
    hjnpark committed Jul 5, 2023
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  3. optimize.step() -> optimizer.IRC_step() and optimizer.optimize_step()

    @hjnpark
    hjnpark committed Jul 5, 2023
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  4. minor IRC modification

    @hjnpark
    hjnpark committed Jul 5, 2023
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  5. mw wilsonB matrix fixed

    @hjnpark
    hjnpark committed Jul 5, 2023
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  6. convergence criteria for IRC modified

    @hjnpark
    hjnpark committed Jul 5, 2023
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  7. IRC will reject a system with no imaginary mode. IRC will print DFT/s… 

    …ingle fragment warning.
    @hjnpark
    hjnpark committed Jul 5, 2023
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  8. evaluateStep for IRC is fixed

    @hjnpark
    hjnpark committed Jul 5, 2023
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  9. minor fix for irc

    @hjnpark
    hjnpark committed Jul 5, 2023
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  10. Adjusting input trust for IRC

    @hjnpark
    hjnpark committed Jul 5, 2023
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  11. minor change for IRC

    @hjnpark
    hjnpark committed Jul 5, 2023
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  12. IRC stepsize

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    hjnpark committed Jul 5, 2023
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  13. IRC switches to optimizatio near end points

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    hjnpark committed Jul 5, 2023
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  14. IRC changes its stepsize based on the quality

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    hjnpark committed Jul 5, 2023
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  15. Initial IRC step follows Cartesian vectors from the imaginary mode

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    hjnpark committed Jul 5, 2023
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Commits on Jul 10, 2023

  1. IRC step-size varies more conservatively. Its step quality criteria i… 

    …s same as the TS optimization.
    @hjnpark
    hjnpark committed Jul 10, 2023
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  2. IRC StepState.Poor will be rejected

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    hjnpark committed Jul 10, 2023
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Commits on Jul 12, 2023

  1. IRC poor step is rejected

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    hjnpark committed Jul 12, 2023
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  2. IRC checks IC when the step quality is bad

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    hjnpark committed Jul 12, 2023
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Commits on Jul 13, 2023

  1. IRC step evaluation was modified. QCEngine IRC will return a list of … 

    …schema corresponding to the IRC progress
    @hjnpark
    hjnpark committed Jul 13, 2023
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Commits on Jul 14, 2023

  1. minor change in run_json.py

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    hjnpark committed Jul 14, 2023
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  2. scipy dependency is added. IRC step quality is less strict

    @hjnpark
    hjnpark committed Jul 14, 2023
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Commits on Jul 24, 2023

  1. IRC update

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    hjnpark committed Jul 24, 2023
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Commits on Jul 25, 2023

  1. IRC_step() modified

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    hjnpark committed Jul 25, 2023
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Commits on Jul 28, 2023

  1. IRC second sub step modified

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    hjnpark committed Jul 28, 2023
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Commits on Aug 22, 2023

  1. IC Hessian is recalculated when ICs change during IRC

    @hjnpark
    hjnpark committed Aug 22, 2023
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  2. Merge branch 'master' of github.com:hjnpark/geomeTRIC

    @hjnpark
    hjnpark committed Aug 22, 2023
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Commits on Sep 2, 2023

  1. IRC builds a new IC when ICs change starting from the Hx of TS struct… 

    …ure.
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    hjnpark committed Sep 2, 2023
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Commits on Sep 14, 2023

  1. IRC tested with 500 cases

    @hjnpark
    hjnpark committed Sep 14, 2023
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  2. pulled leeping/master to hjnpark/master

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    hjnpark committed Sep 14, 2023
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Commits on Sep 17, 2023

  1. codecov ignores IRCError

    @hjnpark
    hjnpark committed Sep 17, 2023
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Commits on Sep 21, 2023

  1. irc test updated (smaller stepsize)

    @hjnpark
    hjnpark committed Sep 21, 2023
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  2. optimize.py modified to return converged status when Converge_maxiter… 

    … provided
    @hjnpark
    hjnpark committed Sep 21, 2023
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