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thermo analysis tools #131

Closed
wants to merge 11 commits into from
Closed

thermo analysis tools #131

wants to merge 11 commits into from

Commits on May 15, 2024

  1. first draft of thermo tools, still need registry implmentation, add t… 

    …o agent, and unit tests
    @SamCox822
    SamCox822 committed May 15, 2024
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Commits on Jun 13, 2024

  1. merge main into thermo-analyses

    @SamCox822
    SamCox822 committed Jun 13, 2024
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  2. updated tools, need to write unit tests

    @SamCox822
    SamCox822 committed Jun 13, 2024
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Commits on Jun 29, 2024

  1. minor fixes, also removed a tool

    @SamCox822
    SamCox822 committed Jun 29, 2024
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  2. tools done, agent is having trouble with multi-input though

    @SamCox822
    SamCox822 committed Jun 29, 2024
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  3. Merge branch 'main' into thermo-analyses

    @SamCox822
    SamCox822 committed Jun 29, 2024
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  4. getting charges from traj using openmm

    @SamCox822
    SamCox822 committed Jun 29, 2024
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  5. formatting and fixed overloaded var

    @SamCox822
    SamCox822 committed Jun 29, 2024
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  6. i forgot to actually push the format fix

    @SamCox822
    SamCox822 committed Jun 29, 2024
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  7. let agent provide forcefield

    @SamCox822
    SamCox822 committed Jun 29, 2024
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  8. merge main into branch & etc.

    @SamCox822
    SamCox822 committed Jun 29, 2024
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