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Allow using real temperature and real time length in simulation #119

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wants to merge 15 commits into from
Closed

Allow using real temperature and real time length in simulation #119

wants to merge 15 commits into from

Commits on Mar 15, 2024

  1. calculate real T from kT

    @marjanalbooyeh
    marjanalbooyeh committed Mar 15, 2024
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  2. unit test for real_temperature

    @marjanalbooyeh
    marjanalbooyeh committed Mar 15, 2024
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  3. precommit reformat

    @marjanalbooyeh
    marjanalbooyeh committed Mar 15, 2024
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  4. allow temperature to be passed to run methods instead of kT

    @marjanalbooyeh
    marjanalbooyeh committed Mar 15, 2024
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  5. test temperature for nvt runs

    @marjanalbooyeh
    marjanalbooyeh committed Mar 15, 2024
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  6. add time_length parameter to run methods

    @marjanalbooyeh
    marjanalbooyeh committed Mar 15, 2024
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Commits on Mar 18, 2024

  1. fix None conditions

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

  1. add tests for time length

    @marjanalbooyeh
    marjanalbooyeh committed Mar 20, 2024
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  2. update docstrings

    @marjanalbooyeh
    marjanalbooyeh committed Mar 20, 2024
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Commits on Mar 21, 2024

  1. Merge branch 'cmelab:main' into main

    @marjanalbooyeh
    marjanalbooyeh authored Mar 21, 2024
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  2. save reference values to pickle

    @marjanalbooyeh
    marjanalbooyeh committed Mar 21, 2024
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  3. tests for save ref values

    @marjanalbooyeh
    marjanalbooyeh committed Mar 21, 2024
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  4. added more unit tests for temperature and time length

    @marjanalbooyeh
    marjanalbooyeh committed Mar 21, 2024
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  5. real temperature without energy unit

    @marjanalbooyeh
    marjanalbooyeh committed Mar 21, 2024
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Commits on May 1, 2024

  1. Merge branch 'cmelab:main' into main

    @marjanalbooyeh
    marjanalbooyeh authored May 1, 2024
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