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

Added MeamFit code to pyiron_contrib #376

Merged
merged 21 commits into from
Sep 12, 2022
Merged

Added MeamFit code to pyiron_contrib #376

merged 21 commits into from
Sep 12, 2022

Commits on Apr 10, 2022

  1. Added MeamFit code to pyiron_contrib

    @usaikia
    usaikia committed Apr 10, 2022
    Configuration menu
    Copy the full SHA
    a0d5843 View commit details
    Browse the repository at this point in the history

Commits on Apr 12, 2022

  1. job_class_dict modified

    @usaikia
    usaikia committed Apr 12, 2022
    Configuration menu
    Copy the full SHA
    24c081b View commit details
    Browse the repository at this point in the history

Commits on Apr 20, 2022

  1. Replace GenericParameters with DataContainer

    @pmrv
    pmrv committed Apr 20, 2022
    Configuration menu
    Copy the full SHA
    ed4605a View commit details
    Browse the repository at this point in the history

  2. Update pyiron_contrib/atomistics/meamfit/meamfit.py 

    Co-authored-by: Marvin Poul <[email protected]>
    @usaikia @pmrv
    usaikia and pmrv authored Apr 20, 2022
    Configuration menu
    Copy the full SHA
    a27bff2 View commit details
    Browse the repository at this point in the history

  3. Update pyiron_contrib/atomistics/meamfit/meamfit.py 

    Co-authored-by: Marvin Poul <[email protected]>
    @usaikia @pmrv
    usaikia and pmrv authored Apr 20, 2022
    Configuration menu
    Copy the full SHA
    37b9a7a View commit details
    Browse the repository at this point in the history

  4. Update pyiron_contrib/atomistics/meamfit/meamfit.py 

    Co-authored-by: Marvin Poul <[email protected]>
    @usaikia @pmrv
    usaikia and pmrv authored Apr 20, 2022
    Configuration menu
    Copy the full SHA
    719e35c View commit details
    Browse the repository at this point in the history

  5. Update pyiron_contrib/atomistics/meamfit/meamfit.py 

    Co-authored-by: Marvin Poul <[email protected]>
    @usaikia @pmrv
    usaikia and pmrv authored Apr 20, 2022
    Configuration menu
    Copy the full SHA
    70b1978 View commit details
    Browse the repository at this point in the history

  6. Update pyiron_contrib/atomistics/meamfit/meamfit.py 

    Co-authored-by: Marvin Poul <[email protected]>
    @usaikia @pmrv
    usaikia and pmrv authored Apr 20, 2022
    Configuration menu
    Copy the full SHA
    77b59ee View commit details
    Browse the repository at this point in the history

Commits on Apr 28, 2022

  1. Update meamfit.py

    @usaikia
    usaikia authored Apr 28, 2022
    Configuration menu
    Copy the full SHA
    df95eab View commit details
    Browse the repository at this point in the history

  2. Update meamfit.py

    @usaikia
    usaikia authored Apr 28, 2022
    Configuration menu
    Copy the full SHA
    b27b338 View commit details
    Browse the repository at this point in the history

Commits on Apr 29, 2022

  1. Update meamfit.py

    @usaikia
    usaikia authored Apr 29, 2022
    Configuration menu
    Copy the full SHA
    dc05727 View commit details
    Browse the repository at this point in the history

Commits on May 4, 2022

  1. Update meamfit.py

    @usaikia
    usaikia authored May 4, 2022
    Configuration menu
    Copy the full SHA
    ba1225a View commit details
    Browse the repository at this point in the history

Commits on May 17, 2022

  1. Update pyiron_contrib/atomistics/meamfit/meamfit.py 

    Co-authored-by: Marvin Poul <[email protected]>
    @usaikia @pmrv
    usaikia and pmrv authored May 17, 2022
    Configuration menu
    Copy the full SHA
    864c757 View commit details
    Browse the repository at this point in the history

  2. Update meamfit.py 

    Add doc string and runtime error to from_directory(). Also fixed a small bug in _collect_potential_performance() which was also causing problem in collecting outputs.
    @usaikia
    usaikia authored May 17, 2022
    Configuration menu
    Copy the full SHA
    9cf0db1 View commit details
    Browse the repository at this point in the history

Commits on Sep 12, 2022

  1. Only load job once when copying input

    @pmrv
    pmrv authored Sep 12, 2022
    Configuration menu
    Copy the full SHA
    9c3115f View commit details
    Browse the repository at this point in the history

  2. Expand doc string when adding training data

    @pmrv
    pmrv authored Sep 12, 2022
    Configuration menu
    Copy the full SHA
    b423566 View commit details
    Browse the repository at this point in the history

  3. Add error message

    @pmrv
    pmrv authored Sep 12, 2022
    Configuration menu
    Copy the full SHA
    86c8d0e View commit details
    Browse the repository at this point in the history

  4. Raise error when training job is not Vasp

    @pmrv
    pmrv authored Sep 12, 2022
    Configuration menu
    Copy the full SHA
    2c587f0 View commit details
    Browse the repository at this point in the history

  5. remove link and add reference 

    remove link to manual as it is not available publicly and add reference to MeamFit paper.
    @usaikia
    usaikia authored Sep 12, 2022
    Configuration menu
    Copy the full SHA
    e8659bf View commit details
    Browse the repository at this point in the history

  6. Update __init__.py

    @usaikia
    usaikia authored Sep 12, 2022
    Configuration menu
    Copy the full SHA
    be21084 View commit details
    Browse the repository at this point in the history

  7. Merge branch 'master' into meamfit

    @usaikia
    usaikia authored Sep 12, 2022
    Configuration menu
    Copy the full SHA
    7729d5d View commit details
    Browse the repository at this point in the history