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Add unit class to FlowerMD and allow using real units in Simulation runs #137

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Add unit class to FlowerMD and allow using real units in Simulation runs #137

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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

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    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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  2. add units class

    @marjanalbooyeh
    marjanalbooyeh committed May 1, 2024
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  3. add temperature and duration parameters

    @marjanalbooyeh
    marjanalbooyeh committed May 1, 2024
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  4. Add an example to NVT docstring with real units for temperature and d… 

    …uration.
    @marjanalbooyeh
    marjanalbooyeh committed May 1, 2024
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  5. update docstrings

    @marjanalbooyeh
    marjanalbooyeh committed May 1, 2024
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Commits on May 2, 2024

  1. move units class to internal dir

    @marjanalbooyeh
    marjanalbooyeh committed May 2, 2024
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  2. use validate_unit function to validate units

    @marjanalbooyeh
    marjanalbooyeh committed May 2, 2024
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  3. Add a utils function to validate units.

    @marjanalbooyeh
    marjanalbooyeh committed May 2, 2024
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  4. update system unit tests according to new changes in units

    @marjanalbooyeh
    marjanalbooyeh committed May 2, 2024
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  5. add new units

    @marjanalbooyeh
    marjanalbooyeh committed May 2, 2024
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  6. update unit error messages

    @marjanalbooyeh
    marjanalbooyeh committed May 2, 2024
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  7. update simulation unit tests according to units

    @marjanalbooyeh
    marjanalbooyeh committed May 2, 2024
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  8. fix unit test bugs

    @marjanalbooyeh
    marjanalbooyeh committed May 2, 2024
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  9. remove validate_ref_value

    @marjanalbooyeh
    marjanalbooyeh committed May 2, 2024
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  10. use flowermd units instead of unyt and fix tests

    @marjanalbooyeh
    marjanalbooyeh committed May 2, 2024
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  11. update utils tests

    @marjanalbooyeh
    marjanalbooyeh committed May 2, 2024
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  12. add tests for validate_unit

    @marjanalbooyeh
    marjanalbooyeh committed May 2, 2024
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  13. update Units docstrings.

    @marjanalbooyeh
    marjanalbooyeh committed May 2, 2024
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Commits on May 6, 2024

  1. add femtosecond

    @marjanalbooyeh
    marjanalbooyeh committed May 6, 2024
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Commits on Nov 23, 2024

  1. merge changes from upstream.

    @marjanalbooyeh
    marjanalbooyeh committed Nov 23, 2024
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  2. [pre-commit.ci] auto fixes from pre-commit.com hooks 

    for more information, see https://pre-commit.ci
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    pre-commit-ci[bot] committed Nov 23, 2024
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Commits on Nov 28, 2024

  1. Add functionalitiy to handle real pressure units. Add properties for … 

    …real pressure and real time length.
    @marjanalbooyeh
    marjanalbooyeh committed Nov 28, 2024
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  2. Add density and pressure units.

    @marjanalbooyeh
    marjanalbooyeh committed Nov 28, 2024
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  3. Check for flowermd Units instance in unit validation.

    @marjanalbooyeh
    marjanalbooyeh committed Nov 28, 2024
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  4. Merge branch 'main' of github.com:marjanalbooyeh/flowerMD

    @marjanalbooyeh
    marjanalbooyeh committed Nov 28, 2024
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  5. [pre-commit.ci] auto fixes from pre-commit.com hooks 

    for more information, see https://pre-commit.ci
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  6. Simplify functions.

    @marjanalbooyeh
    marjanalbooyeh committed Nov 28, 2024
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  7. Add reduced temperature and reduced pressure propoerties to sim.

    @marjanalbooyeh
    marjanalbooyeh committed Nov 28, 2024
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  8. Merge branch 'main' of github.com:cmelab/flowerMD

    @marjanalbooyeh
    marjanalbooyeh committed Nov 28, 2024
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  9. updated pre-commit.

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    marjanalbooyeh committed Nov 28, 2024
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  10. merge with main

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    marjanalbooyeh committed Nov 28, 2024
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  11. Test real units in simulations.

    @marjanalbooyeh
    marjanalbooyeh committed Nov 28, 2024
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  12. Add number density units.

    @marjanalbooyeh
    marjanalbooyeh committed Nov 28, 2024
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  13. Use flowermd Units class.

    @marjanalbooyeh
    marjanalbooyeh committed Nov 28, 2024
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Commits on Nov 29, 2024

  1. Use and explain new variable names (duration, temperature, etc) in tu… 

    …torials.
    @marjanalbooyeh
    marjanalbooyeh committed Nov 29, 2024
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  2. Use correct unit import.

    @marjanalbooyeh
    marjanalbooyeh committed Nov 29, 2024
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  3. Use duration and temperature variable names in recipes and tests.

    @marjanalbooyeh
    marjanalbooyeh committed Nov 29, 2024
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  4. Fix variable names.

    @marjanalbooyeh
    marjanalbooyeh committed Nov 29, 2024
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  5. Temporary check for temperature Ramp.

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    marjanalbooyeh committed Nov 29, 2024
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  6. Fix tutorials bugs.

    @marjanalbooyeh
    marjanalbooyeh committed Nov 29, 2024
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