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

Add support for vaspout.h5, improvements to potcar handling #3680

Draft
wants to merge 22 commits into
base: master
Choose a base branch
from
Draft

Add support for vaspout.h5, improvements to potcar handling #3680

wants to merge 22 commits into from
+844 −187

Commits on Mar 9, 2024

  1. First pass add functional Vaspout parser

    @esoteric-ephemera
    esoteric-ephemera committed Mar 9, 2024
    Configuration menu
    Copy the full SHA
    700d255 View commit details
    Browse the repository at this point in the history

Commits on Mar 20, 2024

  1. Merge branch 'materialsproject:master' into vaspout

    @esoteric-ephemera
    esoteric-ephemera committed Mar 20, 2024
    Configuration menu
    Copy the full SHA
    6231f44 View commit details
    Browse the repository at this point in the history

Commits on Mar 21, 2024

  1. Add POTCAR spec attrs to standardize spec, add from_spec method to Po… 

    …tcar class, standardize potcar checking
    @esoteric-ephemera
    esoteric-ephemera committed Mar 21, 2024
    Configuration menu
    Copy the full SHA
    dbea9d8 View commit details
    Browse the repository at this point in the history

  2. pre-commit auto-fixes

    @pre-commit-ci
    pre-commit-ci[bot] committed Mar 21, 2024
    Configuration menu
    Copy the full SHA
    31ba296 View commit details
    Browse the repository at this point in the history

  3. fix failing lobster tests

    @esoteric-ephemera
    esoteric-ephemera committed Mar 21, 2024
    Configuration menu
    Copy the full SHA
    4b792ff View commit details
    Browse the repository at this point in the history

  4. pre-commit auto-fixes

    @pre-commit-ci
    pre-commit-ci[bot] committed Mar 21, 2024
    Configuration menu
    Copy the full SHA
    c1fde3c View commit details
    Browse the repository at this point in the history

Commits on Mar 22, 2024

  1. Merge branch 'master' into vaspout 

    Signed-off-by: Aaron Kaplan <33381112+esoteric-ephemera@users.noreply.github.com>
    @esoteric-ephemera
    esoteric-ephemera committed Mar 22, 2024
    Configuration menu
    Copy the full SHA
    eef3ee3 View commit details
    Browse the repository at this point in the history

  2. pre-commit auto-fixes

    @pre-commit-ci
    pre-commit-ci[bot] committed Mar 22, 2024
    Configuration menu
    Copy the full SHA
    99dfb9a View commit details
    Browse the repository at this point in the history

  3. Add Vaspout tests, fix method

    @esoteric-ephemera
    esoteric-ephemera committed Mar 22, 2024
    Configuration menu
    Copy the full SHA
    e107740 View commit details
    Browse the repository at this point in the history

  4. pre-commit and fix test names

    @esoteric-ephemera
    esoteric-ephemera committed Mar 22, 2024
    Configuration menu
    Copy the full SHA
    6a60d61 View commit details
    Browse the repository at this point in the history

  5. fix remaining linting and mypy errors

    @esoteric-ephemera
    esoteric-ephemera committed Mar 22, 2024
    Configuration menu
    Copy the full SHA
    2cc49ed View commit details
    Browse the repository at this point in the history

Commits on Apr 11, 2024

  1. Merge branch 'master' into vaspout 

    Signed-off-by: Aaron Kaplan <33381112+esoteric-ephemera@users.noreply.github.com>
    @esoteric-ephemera
    esoteric-ephemera committed Apr 11, 2024
    Configuration menu
    Copy the full SHA
    4261948 View commit details
    Browse the repository at this point in the history

  2. pre-commit auto-fixes

    @pre-commit-ci
    pre-commit-ci[bot] committed Apr 11, 2024
    Configuration menu
    Copy the full SHA
    d6a616b View commit details
    Browse the repository at this point in the history

  3. Fix python 3.9 support, add charge and magnetization site_properties … 

    …in Vaspout.ionic_steps
    @esoteric-ephemera
    esoteric-ephemera committed Apr 11, 2024
    Configuration menu
    Copy the full SHA
    c3d29d5 View commit details
    Browse the repository at this point in the history

  4. pre-commit auto-fixes

    @pre-commit-ci
    pre-commit-ci[bot] committed Apr 11, 2024
    Configuration menu
    Copy the full SHA
    5a0c985 View commit details
    Browse the repository at this point in the history

  5. Fix projected DOS parsing

    @esoteric-ephemera
    esoteric-ephemera committed Apr 11, 2024
    Configuration menu
    Copy the full SHA
    dd4fceb View commit details
    Browse the repository at this point in the history

  6. linting / typing

    @esoteric-ephemera
    esoteric-ephemera committed Apr 11, 2024
    Configuration menu
    Copy the full SHA
    bd6792a View commit details
    Browse the repository at this point in the history

  7. remove dunder methods from potcar spec

    @esoteric-ephemera
    esoteric-ephemera committed Apr 11, 2024
    Configuration menu
    Copy the full SHA
    aa7c013 View commit details
    Browse the repository at this point in the history

Commits on Apr 26, 2024

  1. resolve merge conflicts

    @esoteric-ephemera
    esoteric-ephemera committed Apr 26, 2024
    Configuration menu
    Copy the full SHA
    68ee0ff View commit details
    Browse the repository at this point in the history

  2. linting

    @esoteric-ephemera
    esoteric-ephemera committed Apr 26, 2024
    Configuration menu
    Copy the full SHA
    ee05396 View commit details
    Browse the repository at this point in the history

  3. increase support for auto k point generation

    @esoteric-ephemera
    esoteric-ephemera committed Apr 26, 2024
    Configuration menu
    Copy the full SHA
    0bafff1 View commit details
    Browse the repository at this point in the history

  4. linting

    @esoteric-ephemera
    esoteric-ephemera committed Apr 26, 2024
    Configuration menu
    Copy the full SHA
    b6427a6 View commit details
    Browse the repository at this point in the history