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: create direct interface to force-field error analysis #108

Merged
merged 58 commits into from
Sep 18, 2023
Merged

feat: create direct interface to force-field error analysis #108

merged 58 commits into from
Sep 18, 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 authored 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 authored 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 Aug 30, 2023

  1. changed energy.py

    jona committed Aug 30, 2023
    Configuration menu
    Copy the full SHA
    61a6a46 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 11, 2023

  1. Implemented from_paths and from_files in comparecalculations

    @sudarshanv01
    sudarshanv01 committed Sep 11, 2023
    Configuration menu
    Copy the full SHA
    83b5ea0 View commit details
    Browse the repository at this point in the history

  2. Implemented from_paths and from_files in comparecalculations

    @sudarshanv01
    sudarshanv01 committed Sep 11, 2023
    Configuration menu
    Copy the full SHA
    a8731f9 View commit details
    Browse the repository at this point in the history

  3. Make sure that the constructor is not called, just like in calculation

    @sudarshanv01
    sudarshanv01 committed Sep 11, 2023
    Configuration menu
    Copy the full SHA
    fbc68be View commit details
    Browse the repository at this point in the history

  4. Implement CompareCalculations as a list of Calculations

    @sudarshanv01
    sudarshanv01 committed Sep 11, 2023
    Configuration menu
    Copy the full SHA
    4ceae2e View commit details
    Browse the repository at this point in the history

Commits on Sep 13, 2023

  1. Add a base calculations module to be subclassed by different combines

    @sudarshanv01
    sudarshanv01 committed Sep 13, 2023
    Configuration menu
    Copy the full SHA
    a28dc80 View commit details
    Browse the repository at this point in the history

  2. Add calculations.forces.read() and calculations.stresses.read()

    @sudarshanv01
    sudarshanv01 committed Sep 13, 2023
    Configuration menu
    Copy the full SHA
    1ffe09e View commit details
    Browse the repository at this point in the history

  3. Add missing license disclaimer

    @sudarshanv01
    sudarshanv01 committed Sep 13, 2023
    Configuration menu
    Copy the full SHA
    bf0b04a View commit details
    Browse the repository at this point in the history

  4. MLFFErrorAnalysis from_files and from_paths

    @sudarshanv01
    sudarshanv01 committed Sep 13, 2023
    Configuration menu
    Copy the full SHA
    8451955 View commit details
    Browse the repository at this point in the history

  5. Refactor mlff error analysis

    @sudarshanv01
    sudarshanv01 committed Sep 13, 2023
    Configuration menu
    Copy the full SHA
    96e3848 View commit details
    Browse the repository at this point in the history

Commits on Sep 14, 2023

  1. Add force attributes to error analysis class

    @sudarshanv01
    sudarshanv01 committed Sep 14, 2023
    Configuration menu
    Copy the full SHA
    9ecea7a View commit details
    Browse the repository at this point in the history

  2. Add stress attributes to mlfferroranalysis

    @sudarshanv01
    sudarshanv01 committed Sep 14, 2023
    Configuration menu
    Copy the full SHA
    b0dbe13 View commit details
    Browse the repository at this point in the history

  3. Test the wildcard file options to mlfferror analysis

    @sudarshanv01
    sudarshanv01 committed Sep 14, 2023
    Configuration menu
    Copy the full SHA
    1f3ea09 View commit details
    Browse the repository at this point in the history

  4. Implement a _from_data for testing mlff_error_analysis

    @sudarshanv01
    sudarshanv01 committed Sep 14, 2023
    Configuration menu
    Copy the full SHA
    5f295a0 View commit details
    Browse the repository at this point in the history

  5. Tests for attributes coming from _from_data

    @sudarshanv01
    sudarshanv01 committed Sep 14, 2023
    Configuration menu
    Copy the full SHA
    fd42c5c View commit details
    Browse the repository at this point in the history

  6. Add validator

    @sudarshanv01
    sudarshanv01 committed Sep 14, 2023
    Configuration menu
    Copy the full SHA
    db21349 View commit details
    Browse the repository at this point in the history

  7. Implement energy error

    @sudarshanv01
    sudarshanv01 committed Sep 14, 2023
    Configuration menu
    Copy the full SHA
    6934bed View commit details
    Browse the repository at this point in the history

  8. Get the stress error

    @sudarshanv01
    sudarshanv01 committed Sep 14, 2023
    Configuration menu
    Copy the full SHA
    93215ed View commit details
    Browse the repository at this point in the history

  9. Infer nions and nconfig from parent classes and not from forces

    @sudarshanv01
    sudarshanv01 committed Sep 14, 2023
    Configuration menu
    Copy the full SHA
    7f1fd89 View commit details
    Browse the repository at this point in the history

  10. Test multiple calculations error calculation

    @sudarshanv01
    sudarshanv01 committed Sep 14, 2023
    Configuration menu
    Copy the full SHA
    c04f278 View commit details
    Browse the repository at this point in the history

  11. Minor bug fix

    @sudarshanv01
    sudarshanv01 committed Sep 14, 2023
    Configuration menu
    Copy the full SHA
    8693bf2 View commit details
    Browse the repository at this point in the history

  12. Store _files with MLFF

    @sudarshanv01
    sudarshanv01 committed Sep 14, 2023
    Configuration menu
    Copy the full SHA
    6bddd17 View commit details
    Browse the repository at this point in the history

  13. Change error_analysis script with new MLFFErrorAnalysis class

    @sudarshanv01
    sudarshanv01 committed Sep 14, 2023
    Configuration menu
    Copy the full SHA
    c48dfd3 View commit details
    Browse the repository at this point in the history

  14. Test if the error analysis script runs help

    @sudarshanv01
    sudarshanv01 committed Sep 14, 2023
    Configuration menu
    Copy the full SHA
    db23b92 View commit details
    Browse the repository at this point in the history

Commits on Sep 15, 2023

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

    @sudarshanv01
    sudarshanv01 committed Sep 15, 2023
    Configuration menu
    Copy the full SHA
    ef26cdb View commit details
    Browse the repository at this point in the history

  2. Merge branch 'master' into workshop

    @sudarshanv01
    sudarshanv01 committed Sep 15, 2023
    Configuration menu
    Copy the full SHA
    da003ef View commit details
    Browse the repository at this point in the history

  3. Change from to_snakecase to quantity_name in _add_attribute

    @sudarshanv01
    sudarshanv01 committed Sep 15, 2023
    Configuration menu
    Copy the full SHA
    ea241b5 View commit details
    Browse the repository at this point in the history

  4. Make error_analysis a script with the core package as well

    @sudarshanv01
    sudarshanv01 committed Sep 15, 2023
    Configuration menu
    Copy the full SHA
    bc69da4 View commit details
    Browse the repository at this point in the history

  5. Fix issues for windows and black formatting for energy

    @sudarshanv01
    sudarshanv01 committed Sep 15, 2023
    Configuration menu
    Copy the full SHA
    547967f View commit details
    Browse the repository at this point in the history

  6. Replace subprocess.check_output to test error_analysis

    @sudarshanv01
    sudarshanv01 committed Sep 15, 2023
    Configuration menu
    Copy the full SHA
    b3fa063 View commit details
    Browse the repository at this point in the history

  7. Use os.system instead of subprocess to test error-analysis script

    @martin-schlipf
    martin-schlipf committed Sep 15, 2023
    Configuration menu
    Copy the full SHA
    5691193 View commit details
    Browse the repository at this point in the history

  8. Merge branch 'workshop' of github.com:vasp-dev/py4vasp into workshop

    @martin-schlipf
    martin-schlipf committed Sep 15, 2023
    Configuration menu
    Copy the full SHA
    fd50318 View commit details
    Browse the repository at this point in the history

  9. Add documentation and refactor MLFFErrorAnalysis to have x.mlff.energ… 

    …ies type attributes
    @sudarshanv01
    sudarshanv01 committed Sep 15, 2023
    Configuration menu
    Copy the full SHA
    0a5a55c View commit details
    Browse the repository at this point in the history