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

feat: implement reading of the potential #110

Merged
merged 62 commits into from
Oct 3, 2023
Merged

feat: implement reading of the potential #110

merged 62 commits into from
Oct 3, 2023

Commits on Aug 1, 2023

  1. Convert a Series to a frame through the to_frame method in Series

    @sudarshanv01
    sudarshanv01 committed Aug 1, 2023
    Configuration menu
    Copy the full SHA
    7497775 View commit details
    Browse the repository at this point in the history

  2. Implement to_frame for sequence of series

    @sudarshanv01
    sudarshanv01 committed Aug 1, 2023
    Configuration menu
    Copy the full SHA
    02d54b6 View commit details
    Browse the repository at this point in the history

  3. Alter to_frame to allow it to take in multiple y-inputs

    @sudarshanv01
    sudarshanv01 committed Aug 1, 2023
    Configuration menu
    Copy the full SHA
    c557f72 View commit details
    Browse the repository at this point in the history

  4. Refactor to_frame

    @sudarshanv01
    sudarshanv01 committed Aug 1, 2023
    Configuration menu
    Copy the full SHA
    efca677 View commit details
    Browse the repository at this point in the history

  5. Add width to series

    @sudarshanv01
    sudarshanv01 committed Aug 1, 2023
    Configuration menu
    Copy the full SHA
    9d180c7 View commit details
    Browse the repository at this point in the history

Commits on Aug 2, 2023

  1. assert in to_frame that the dimension of weight and y is the same

    @sudarshanv01
    sudarshanv01 committed Aug 2, 2023
    Configuration menu
    Copy the full SHA
    18b268d View commit details
    Browse the repository at this point in the history

  2. Allow different length series to to_frame

    @sudarshanv01
    sudarshanv01 committed Aug 2, 2023
    Configuration menu
    Copy the full SHA
    0bd3f51 View commit details
    Browse the repository at this point in the history

  3. Create the to_csv method

    @sudarshanv01
    sudarshanv01 committed Aug 2, 2023
    Configuration menu
    Copy the full SHA
    cda4814 View commit details
    Browse the repository at this point in the history

  4. Implement to_csv method in the Mixin class

    @sudarshanv01
    sudarshanv01 committed Aug 2, 2023
    Configuration menu
    Copy the full SHA
    be04713 View commit details
    Browse the repository at this point in the history

Commits on Aug 3, 2023

  1. Add to_csv and to_frame to the Mixin class

    @sudarshanv01
    sudarshanv01 committed Aug 3, 2023
    Configuration menu
    Copy the full SHA
    0b35fe1 View commit details
    Browse the repository at this point in the history

  2. Apply black and isort

    @sudarshanv01
    sudarshanv01 committed Aug 3, 2023
    Configuration menu
    Copy the full SHA
    30b0b13 View commit details
    Browse the repository at this point in the history

  3. Added not_core to tests needing pandas

    @sudarshanv01
    sudarshanv01 committed Aug 3, 2023
    Configuration menu
    Copy the full SHA
    f5a4881 View commit details
    Browse the repository at this point in the history

  4. black and isort code formatting

    @sudarshanv01
    sudarshanv01 committed Aug 3, 2023
    Configuration menu
    Copy the full SHA
    bafcb11 View commit details
    Browse the repository at this point in the history

  5. Added more not_core to graph tests

    @sudarshanv01
    sudarshanv01 committed Aug 3, 2023
    Configuration menu
    Copy the full SHA
    b6db94c View commit details
    Browse the repository at this point in the history

  6. Change resolve to absolute when getting absolute path for mixin tests

    @sudarshanv01
    sudarshanv01 committed Aug 3, 2023
    Configuration menu
    Copy the full SHA
    ad66601 View commit details
    Browse the repository at this point in the history

  7. Added documentation for the and methods

    @sudarshanv01
    sudarshanv01 committed Aug 3, 2023
    Configuration menu
    Copy the full SHA
    92b51a4 View commit details
    Browse the repository at this point in the history

  8. Update developer depedencies with ipykernel

    @sudarshanv01
    sudarshanv01 committed Aug 3, 2023
    Configuration menu
    Copy the full SHA
    623124a View commit details
    Browse the repository at this point in the history

  9. Merge branch 'vasp-dev:master' into master

    @sudarshanv01
    sudarshanv01 committed Aug 3, 2023
    Configuration menu
    Copy the full SHA
    bcb6f89 View commit details
    Browse the repository at this point in the history

  10. Allow install github actions to run on pull requests

    @sudarshanv01
    sudarshanv01 committed Aug 3, 2023
    Configuration menu
    Copy the full SHA
    a907827 View commit details
    Browse the repository at this point in the history

  11. Merge branch 'master' of github.com:sudarshanv01/py4vasp

    @sudarshanv01
    sudarshanv01 committed Aug 3, 2023
    Configuration menu
    Copy the full SHA
    0d5838f View commit details
    Browse the repository at this point in the history

  12. Added pip installation of ipykernel into install.yaml

    @sudarshanv01
    sudarshanv01 committed Aug 3, 2023
    Configuration menu
    Copy the full SHA
    7f8739f View commit details
    Browse the repository at this point in the history

  13. Merge branch 'vasp-dev:master' into master

    @sudarshanv01
    sudarshanv01 committed Aug 3, 2023
    Configuration menu
    Copy the full SHA
    f4f1515 View commit details
    Browse the repository at this point in the history

  14. add pre-commit-config.yaml and pre-commit as a dependency

    @sudarshanv01
    sudarshanv01 committed Aug 3, 2023
    Configuration menu
    Copy the full SHA
    5c1240d View commit details
    Browse the repository at this point in the history

  15. Merge branch 'master' of github.com:sudarshanv01/py4vasp

    @sudarshanv01
    sudarshanv01 committed Aug 3, 2023
    Configuration menu
    Copy the full SHA
    9a32998 View commit details
    Browse the repository at this point in the history

Commits on Sep 10, 2023

  1. Merge branch 'master' of github.com:vasp-dev/py4vasp

    @sudarshanv01
    sudarshanv01 committed Sep 10, 2023
    Configuration menu
    Copy the full SHA
    0671d9e View commit details
    Browse the repository at this point in the history

Commits on Sep 25, 2023

  1. Merge branch 'master' of github.com:vasp-dev/py4vasp

    @sudarshanv01
    sudarshanv01 committed Sep 25, 2023
    Configuration menu
    Copy the full SHA
    e5e244e View commit details
    Browse the repository at this point in the history

  2. Add the potential dataclass

    @sudarshanv01
    sudarshanv01 committed Sep 25, 2023
    Configuration menu
    Copy the full SHA
    e029fbd View commit details
    Browse the repository at this point in the history

  3. mock raw potential in raw_data class

    @sudarshanv01
    sudarshanv01 committed Sep 25, 2023
    Configuration menu
    Copy the full SHA
    fa62dfe View commit details
    Browse the repository at this point in the history

  4. Fixture for the reference potential

    @sudarshanv01
    sudarshanv01 committed Sep 25, 2023
    Configuration menu
    Copy the full SHA
    c61ead3 View commit details
    Browse the repository at this point in the history

  5. Fix failing parser test

    @sudarshanv01
    sudarshanv01 committed Sep 25, 2023
    Configuration menu
    Copy the full SHA
    f2b6017 View commit details
    Browse the repository at this point in the history

  6. Implement tests for read() for potentials

    @sudarshanv01
    sudarshanv01 committed Sep 25, 2023
    Configuration menu
    Copy the full SHA
    49928c5 View commit details
    Browse the repository at this point in the history

  7. Implement a to_dict method to read potentials

    @sudarshanv01
    sudarshanv01 committed Sep 25, 2023
    Configuration menu
    Copy the full SHA
    05f5fcd View commit details
    Browse the repository at this point in the history

  8. Refactor potential refinement code

    @sudarshanv01
    sudarshanv01 committed Sep 25, 2023
    Configuration menu
    Copy the full SHA
    1cec408 View commit details
    Browse the repository at this point in the history

Commits on Sep 27, 2023

  1. Refactor existing read code 

    Fix the order of the grid dimensions
Use the appropriate number of dimensions for each potential
    @martin-schlipf
    martin-schlipf committed Sep 27, 2023
    Configuration menu
    Copy the full SHA
    8c1043d View commit details
    Browse the repository at this point in the history

Commits on Sep 28, 2023

  1. Fix density extraction 

    The density has to be transposed due to Fortran order
    @martin-schlipf
    martin-schlipf committed Sep 28, 2023
    Configuration menu
    Copy the full SHA
    957a692 View commit details
    Browse the repository at this point in the history

  2. Implement plotting logic for total potential

    @martin-schlipf
    martin-schlipf committed Sep 28, 2023
    Configuration menu
    Copy the full SHA
    1aa4e0c View commit details
    Browse the repository at this point in the history

  3. Raise error is selection is not a valid name of a potential

    @martin-schlipf
    martin-schlipf committed Sep 28, 2023
    Configuration menu
    Copy the full SHA
    da9dd41 View commit details
    Browse the repository at this point in the history

  4. Write better error message when data not found

    @martin-schlipf
    martin-schlipf committed Sep 28, 2023
    Configuration menu
    Copy the full SHA
    a6d899a View commit details
    Browse the repository at this point in the history

  5. Implement selecting spin or multiple kind

    @martin-schlipf
    martin-schlipf committed Sep 28, 2023
    Configuration menu
    Copy the full SHA
    2b06b43 View commit details
    Browse the repository at this point in the history

Commits on Sep 29, 2023

  1. Fix: skip plot test for py4vasp-core

    @martin-schlipf
    martin-schlipf committed Sep 29, 2023
    Configuration menu
    Copy the full SHA
    d94bbab View commit details
    Browse the repository at this point in the history

  2. Add workfunction to schema

    @martin-schlipf
    martin-schlipf committed Sep 29, 2023
    Configuration menu
    Copy the full SHA
    c26b22e View commit details
    Browse the repository at this point in the history

  3. Create dummy infrastructure for workfunction

    @martin-schlipf
    martin-schlipf committed Sep 29, 2023
    Configuration menu
    Copy the full SHA
    ddbf47b View commit details
    Browse the repository at this point in the history

  4. Implement method to get VBM and CBM

    @martin-schlipf
    martin-schlipf committed Sep 29, 2023
    Configuration menu
    Copy the full SHA
    7dc49b7 View commit details
    Browse the repository at this point in the history

  5. Implement reading a workfunction to a dictionary

    @martin-schlipf
    martin-schlipf committed Sep 29, 2023
    Configuration menu
    Copy the full SHA
    99a38e1 View commit details
    Browse the repository at this point in the history

  6. Implement basic plotting routine

    @martin-schlipf
    martin-schlipf committed Sep 29, 2023
    Configuration menu
    Copy the full SHA
    9251117 View commit details
    Browse the repository at this point in the history

  7. Check data is read from file

    @martin-schlipf
    martin-schlipf committed Sep 29, 2023
    Configuration menu
    Copy the full SHA
    25eb54e View commit details
    Browse the repository at this point in the history

  8. Add tests for plotly and image export

    @martin-schlipf
    martin-schlipf committed Sep 29, 2023
    Configuration menu
    Copy the full SHA
    5d8b61d View commit details
    Browse the repository at this point in the history

  9. Implement string conversion for workfunction class

    @martin-schlipf
    martin-schlipf committed Sep 29, 2023
    Configuration menu
    Copy the full SHA
    272d21d View commit details
    Browse the repository at this point in the history

  10. Add documentaion for plot and read function

    @martin-schlipf
    martin-schlipf committed Sep 29, 2023
    Configuration menu
    Copy the full SHA
    8b9a91a View commit details
    Browse the repository at this point in the history

  11. Fix typo

    @martin-schlipf
    martin-schlipf committed Sep 29, 2023
    Configuration menu
    Copy the full SHA
    57614fd View commit details
    Browse the repository at this point in the history

  12. Add repr test and skip test for py4vasp-core

    @martin-schlipf
    martin-schlipf committed Sep 29, 2023
    Configuration menu
    Copy the full SHA
    a3f71bd View commit details
    Browse the repository at this point in the history

  13. Get rid of vbm and cbm from reference until implemented in VASP

    @sudarshanv01
    sudarshanv01 committed Sep 29, 2023
    Configuration menu
    Copy the full SHA
    235df35 View commit details
    Browse the repository at this point in the history

Commits on Oct 2, 2023

  1. Implement converting potential to string

    @martin-schlipf
    martin-schlipf committed Oct 2, 2023
    Configuration menu
    Copy the full SHA
    4ea0d59 View commit details
    Browse the repository at this point in the history

  2. Merge remote-tracking branch 'origin/potential' into potential

    @martin-schlipf
    martin-schlipf committed Oct 2, 2023
    Configuration menu
    Copy the full SHA
    a93bcf7 View commit details
    Browse the repository at this point in the history

  3. Merge branch 'potential' of github.com:vasp-dev/py4vasp into potential

    @martin-schlipf
    martin-schlipf committed Oct 2, 2023
    Configuration menu
    Copy the full SHA
    c20f3f8 View commit details
    Browse the repository at this point in the history

  4. Update documentation

    @martin-schlipf
    martin-schlipf committed Oct 2, 2023
    Configuration menu
    Copy the full SHA
    9182049 View commit details
    Browse the repository at this point in the history

  5. Fix name of function

    @martin-schlipf
    martin-schlipf committed Oct 2, 2023
    Configuration menu
    Copy the full SHA
    05a5a34 View commit details
    Browse the repository at this point in the history

  6. Rename label and xlabel

    @martin-schlipf
    martin-schlipf committed Oct 2, 2023
    Configuration menu
    Copy the full SHA
    2454692 View commit details
    Browse the repository at this point in the history

  7. Update urllib

    @martin-schlipf
    martin-schlipf committed Oct 2, 2023
    Configuration menu
    Copy the full SHA
    87679dc View commit details
    Browse the repository at this point in the history

Commits on Oct 3, 2023

  1. Merge branch 'master' into potential

    @martin-schlipf
    martin-schlipf committed Oct 3, 2023
    Configuration menu
    Copy the full SHA
    b5a743e View commit details
    Browse the repository at this point in the history

  2. Fix format

    @martin-schlipf
    martin-schlipf committed Oct 3, 2023
    Configuration menu
    Copy the full SHA
    fb48a73 View commit details
    Browse the repository at this point in the history

  3. Update platformdirs version

    @martin-schlipf
    martin-schlipf committed Oct 3, 2023
    Configuration menu
    Copy the full SHA
    23c7844 View commit details
    Browse the repository at this point in the history