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

Fix overriding magmoms in update_user_incar_settings() #375

Merged
merged 11 commits into from
Jun 8, 2023
Merged

Fix overriding magmoms in update_user_incar_settings() #375

merged 11 commits into from
Jun 8, 2023

Commits on Jun 7, 2023

  1. fix mypy in tests/vasp/conftest.py 

    use Final for _VFILES
ref_path must be Path, str would raise since doesn't implement div operator
    @janosh
    janosh committed Jun 7, 2023
    Configuration menu
    Copy the full SHA
    30027c5 View commit details
    Browse the repository at this point in the history

  2. complete _get_incar type hints

    @janosh
    janosh committed Jun 7, 2023
    Configuration menu
    Copy the full SHA
    44d9f0d View commit details
    Browse the repository at this point in the history

Commits on Jun 8, 2023

  1. give passed magmoms in _get_magmoms() precedence over magmoms in stru… 

    …cture
    @janosh
    janosh committed Jun 8, 2023
    Configuration menu
    Copy the full SHA
    4247636 View commit details
    Browse the repository at this point in the history

  2. add module tests/vasp/test_base.py covering _get_magmoms()

    @janosh
    janosh committed Jun 8, 2023
    Configuration menu
    Copy the full SHA
    e898110 View commit details
    Browse the repository at this point in the history

  3. address PR comments

    @janosh
    janosh committed Jun 8, 2023
    Configuration menu
    Copy the full SHA
    d4ff378 View commit details
    Browse the repository at this point in the history

  4. fix mypy

    @janosh
    janosh committed Jun 8, 2023
    Configuration menu
    Copy the full SHA
    211b679 View commit details
    Browse the repository at this point in the history

  5. specify magmom source precedence in _get_magmoms() and VaspInputGener… 

    …ator() doc str
    @janosh
    janosh committed Jun 8, 2023
    Configuration menu
    Copy the full SHA
    d589666 View commit details
    Browse the repository at this point in the history

  6. fix _REF_PATHS: dict[str, Union[str, Path]] = {} 

    E   TypeError: 'type' object is not subscriptable
    @janosh
    janosh committed Jun 8, 2023
    Configuration menu
    Copy the full SHA
    57f3458 View commit details
    Browse the repository at this point in the history

  7. fix tests/vasp/test_base.py:8: in <module> 

        def test_get_magmoms(base_magmoms: dict[str, float]) -> None:
E   TypeError: 'type' object is not subscriptable
    @janosh
    janosh committed Jun 8, 2023
    Configuration menu
    Copy the full SHA
    0f98525 View commit details
    Browse the repository at this point in the history

  8. rename base_magmoms to config_magmoms

    @janosh
    janosh committed Jun 8, 2023
    Configuration menu
    Copy the full SHA
    3aa7a6f View commit details
    Browse the repository at this point in the history

  9. fix test

    @janosh
    janosh committed Jun 8, 2023
    Configuration menu
    Copy the full SHA
    1244074 View commit details
    Browse the repository at this point in the history