Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

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

Draft
wants to merge 33 commits into
base: main
Choose a base branch
from
Draft

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

wants to merge 33 commits into from

Commits on Mar 15, 2024

  1. calculate real T from kT

    @marjanalbooyeh
    marjanalbooyeh committed Mar 15, 2024
    Configuration menu
    Copy the full SHA
    d38aba8 View commit details
    Browse the repository at this point in the history

  2. unit test for real_temperature

    @marjanalbooyeh
    marjanalbooyeh committed Mar 15, 2024
    Configuration menu
    Copy the full SHA
    05d594e View commit details
    Browse the repository at this point in the history

  3. precommit reformat

    @marjanalbooyeh
    marjanalbooyeh committed Mar 15, 2024
    Configuration menu
    Copy the full SHA
    0c47ee3 View commit details
    Browse the repository at this point in the history

  4. allow temperature to be passed to run methods instead of kT

    @marjanalbooyeh
    marjanalbooyeh committed Mar 15, 2024
    Configuration menu
    Copy the full SHA
    d2bad99 View commit details
    Browse the repository at this point in the history

  5. test temperature for nvt runs

    @marjanalbooyeh
    marjanalbooyeh committed Mar 15, 2024
    Configuration menu
    Copy the full SHA
    ee71094 View commit details
    Browse the repository at this point in the history

  6. add time_length parameter to run methods

    @marjanalbooyeh
    marjanalbooyeh committed Mar 15, 2024
    Configuration menu
    Copy the full SHA
    27a2d74 View commit details
    Browse the repository at this point in the history

Commits on Mar 18, 2024

  1. fix None conditions

    @marjanalbooyeh
    marjanalbooyeh committed Mar 18, 2024
    Configuration menu
    Copy the full SHA
    17b6043 View commit details
    Browse the repository at this point in the history

Commits on Mar 20, 2024

  1. add tests for time length

    @marjanalbooyeh
    marjanalbooyeh committed Mar 20, 2024
    Configuration menu
    Copy the full SHA
    822861f View commit details
    Browse the repository at this point in the history

  2. update docstrings

    @marjanalbooyeh
    marjanalbooyeh committed Mar 20, 2024
    Configuration menu
    Copy the full SHA
    b422a11 View commit details
    Browse the repository at this point in the history

Commits on Mar 21, 2024

  1. Merge branch 'cmelab:main' into main

    @marjanalbooyeh
    marjanalbooyeh authored Mar 21, 2024
    Configuration menu
    Copy the full SHA
    4f44b55 View commit details
    Browse the repository at this point in the history

  2. save reference values to pickle

    @marjanalbooyeh
    marjanalbooyeh committed Mar 21, 2024
    Configuration menu
    Copy the full SHA
    e83b3c4 View commit details
    Browse the repository at this point in the history

  3. tests for save ref values

    @marjanalbooyeh
    marjanalbooyeh committed Mar 21, 2024
    Configuration menu
    Copy the full SHA
    e4ce1c6 View commit details
    Browse the repository at this point in the history

  4. added more unit tests for temperature and time length

    @marjanalbooyeh
    marjanalbooyeh committed Mar 21, 2024
    Configuration menu
    Copy the full SHA
    4d91a49 View commit details
    Browse the repository at this point in the history

  5. real temperature without energy unit

    @marjanalbooyeh
    marjanalbooyeh committed Mar 21, 2024
    Configuration menu
    Copy the full SHA
    26af373 View commit details
    Browse the repository at this point in the history

Commits on May 1, 2024

  1. Merge branch 'cmelab:main' into main

    @marjanalbooyeh
    marjanalbooyeh authored May 1, 2024
    Configuration menu
    Copy the full SHA
    68777e1 View commit details
    Browse the repository at this point in the history

  2. add units class

    @marjanalbooyeh
    marjanalbooyeh committed May 1, 2024
    Configuration menu
    Copy the full SHA
    b70dd70 View commit details
    Browse the repository at this point in the history

  3. add temperature and duration parameters

    @marjanalbooyeh
    marjanalbooyeh committed May 1, 2024
    Configuration menu
    Copy the full SHA
    f17dc4b View commit details
    Browse the repository at this point in the history

  4. Add an example to NVT docstring with real units for temperature and d… 

    …uration.
    @marjanalbooyeh
    marjanalbooyeh committed May 1, 2024
    Configuration menu
    Copy the full SHA
    1cbfb07 View commit details
    Browse the repository at this point in the history

  5. update docstrings

    @marjanalbooyeh
    marjanalbooyeh committed May 1, 2024
    Configuration menu
    Copy the full SHA
    45ee688 View commit details
    Browse the repository at this point in the history

Commits on May 2, 2024

  1. move units class to internal dir

    @marjanalbooyeh
    marjanalbooyeh committed May 2, 2024
    Configuration menu
    Copy the full SHA
    5521716 View commit details
    Browse the repository at this point in the history

  2. use validate_unit function to validate units

    @marjanalbooyeh
    marjanalbooyeh committed May 2, 2024
    Configuration menu
    Copy the full SHA
    73c7b97 View commit details
    Browse the repository at this point in the history

  3. Add a utils function to validate units.

    @marjanalbooyeh
    marjanalbooyeh committed May 2, 2024
    Configuration menu
    Copy the full SHA
    b33279d View commit details
    Browse the repository at this point in the history

  4. update system unit tests according to new changes in units

    @marjanalbooyeh
    marjanalbooyeh committed May 2, 2024
    Configuration menu
    Copy the full SHA
    2e4ea71 View commit details
    Browse the repository at this point in the history

  5. add new units

    @marjanalbooyeh
    marjanalbooyeh committed May 2, 2024
    Configuration menu
    Copy the full SHA
    68c6d78 View commit details
    Browse the repository at this point in the history

  6. update unit error messages

    @marjanalbooyeh
    marjanalbooyeh committed May 2, 2024
    Configuration menu
    Copy the full SHA
    eee22fd View commit details
    Browse the repository at this point in the history

  7. update simulation unit tests according to units

    @marjanalbooyeh
    marjanalbooyeh committed May 2, 2024
    Configuration menu
    Copy the full SHA
    75cd5f4 View commit details
    Browse the repository at this point in the history

  8. fix unit test bugs

    @marjanalbooyeh
    marjanalbooyeh committed May 2, 2024
    Configuration menu
    Copy the full SHA
    6f9f04d View commit details
    Browse the repository at this point in the history

  9. remove validate_ref_value

    @marjanalbooyeh
    marjanalbooyeh committed May 2, 2024
    Configuration menu
    Copy the full SHA
    6a9be73 View commit details
    Browse the repository at this point in the history

  10. use flowermd units instead of unyt and fix tests

    @marjanalbooyeh
    marjanalbooyeh committed May 2, 2024
    Configuration menu
    Copy the full SHA
    419f2d1 View commit details
    Browse the repository at this point in the history

  11. update utils tests

    @marjanalbooyeh
    marjanalbooyeh committed May 2, 2024
    Configuration menu
    Copy the full SHA
    faa114f View commit details
    Browse the repository at this point in the history

  12. add tests for validate_unit

    @marjanalbooyeh
    marjanalbooyeh committed May 2, 2024
    Configuration menu
    Copy the full SHA
    8e72bec View commit details
    Browse the repository at this point in the history

  13. update Units docstrings.

    @marjanalbooyeh
    marjanalbooyeh committed May 2, 2024
    Configuration menu
    Copy the full SHA
    0eda3d4 View commit details
    Browse the repository at this point in the history

Commits on May 6, 2024

  1. add femtosecond

    @marjanalbooyeh
    marjanalbooyeh committed May 6, 2024
    Configuration menu
    Copy the full SHA
    b5c24f2 View commit details
    Browse the repository at this point in the history