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

Providing support for atomistic StructureData #6632

Draft
wants to merge 9 commits into
base: main
Choose a base branch
from
Draft

Providing support for atomistic StructureData #6632

wants to merge 9 commits into from

Commits on Nov 22, 2024

  1. Providing support for atomistic StructureData 

    - orm.StructureData `to_atomistic` method and `has_atomistic` function
- adapted `set_cell_from_structure` method for KpointsData
- added tests for both structure and kpoints.
    @mikibonacci
    mikibonacci committed Nov 22, 2024
    Configuration menu
    Copy the full SHA
    1c24082 View commit details
    Browse the repository at this point in the history

  2. [pre-commit.ci] auto fixes from pre-commit.com hooks 

    for more information, see https://pre-commit.ci
    @pre-commit-ci
    pre-commit-ci[bot] committed Nov 22, 2024
    Configuration menu
    Copy the full SHA
    21897d9 View commit details
    Browse the repository at this point in the history

  3. Bugfix has_atomistic.

    @mikibonacci
    mikibonacci committed Nov 22, 2024
    Configuration menu
    Copy the full SHA
    b9d739c View commit details
    Browse the repository at this point in the history

Commits on Nov 25, 2024

  1. Improving of the implementation

    @mikibonacci
    mikibonacci committed Nov 25, 2024
    Configuration menu
    Copy the full SHA
    87032b4 View commit details
    Browse the repository at this point in the history

  2. [pre-commit.ci] auto fixes from pre-commit.com hooks 

    for more information, see https://pre-commit.ci
    @pre-commit-ci
    pre-commit-ci[bot] committed Nov 25, 2024
    Configuration menu
    Copy the full SHA
    f45ee30 View commit details
    Browse the repository at this point in the history

Commits on Nov 29, 2024

  1. Simplification of the logic for Legacy or atomistic Structure. 

    both in kpoints.py and test_kpoints.py
    @mikibonacci
    mikibonacci committed Nov 29, 2024
    Configuration menu
    Copy the full SHA
    f44eddf View commit details
    Browse the repository at this point in the history

  2. Small bugfix and changing order if_else in set_cell_from_structure

    @mikibonacci
    mikibonacci committed Nov 29, 2024
    Configuration menu
    Copy the full SHA
    81eeb08 View commit details
    Browse the repository at this point in the history

  3. [pre-commit.ci] auto fixes from pre-commit.com hooks 

    for more information, see https://pre-commit.ci
    @pre-commit-ci
    pre-commit-ci[bot] committed Nov 29, 2024
    Configuration menu
    Copy the full SHA
    2b05eed View commit details
    Browse the repository at this point in the history

  4. Full parametrization of test_kpoints.py for atomistic case.

    @mikibonacci
    mikibonacci committed Nov 29, 2024
    Configuration menu
    Copy the full SHA
    fe6cbcc View commit details
    Browse the repository at this point in the history