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Develop #71

Merged
merged 31 commits into from
May 15, 2024
Merged

Develop #71

merged 31 commits into from
May 15, 2024

Commits on Mar 19, 2024

  1. Add paper to list (even though they cited the docs not the actual pap… 

    …er as asked... 🙄)
    @kavanase
    kavanase committed Mar 19, 2024
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Commits on Mar 23, 2024

  1. Update paper list

    @kavanase
    kavanase committed Mar 23, 2024
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Commits on Mar 28, 2024

  1. Fix typo

    @kavanase
    kavanase committed Mar 28, 2024
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Commits on Apr 3, 2024

  1. Add verbose option to io.parse_energies() and set to False by d… 

    …efault
    @kavanase
    kavanase committed Apr 3, 2024
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  2. Add verbose option to snb-parse, and pass to `io.parse_energies()… 

    …` along with `snb-plot` and `snb-analyse`. Also add test
    @kavanase
    kavanase committed Apr 3, 2024
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  3. Close matplotlib figures after saving when running snb-plot -a, to … 

    …avoid memory overload and warning
    @kavanase
    kavanase committed Apr 3, 2024
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  4. Update oxi-state guessing to be more efficient, using doped funct… 

    …ions
    @kavanase
    kavanase committed Apr 3, 2024
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  5. Update plotting handling for defects with undetermined displacements

    @kavanase
    kavanase committed Apr 3, 2024
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  6. Update tests

    @kavanase
    kavanase committed Apr 3, 2024
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Commits on Apr 4, 2024

  1. Minor test updates – remaining failing test_create_vasp_input is du… 

    …e to a `doped` change, fixed in the next released version
    @kavanase
    kavanase committed Apr 4, 2024
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Commits on Apr 11, 2024

  1. Remove _reset_warnings import from doped

    @kavanase
    kavanase committed Apr 11, 2024
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  2. Bump changelog and version numbers for release

    @kavanase
    kavanase committed Apr 11, 2024
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Commits on Apr 12, 2024

  1. Separate plotting and non plotting tests as in doped for efficiency

    @kavanase
    kavanase committed Apr 12, 2024
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  2. Use custom_mpl_image_compare function as in doped for leanness & … 

    …efficiency
    @kavanase
    kavanase committed Apr 12, 2024
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  3. Refactor (most) setUp code in test_input.py to setUpClass for e… 

    …fficiency (avoid regenerating each time, shaves ~30 minutes off testing times)
    @kavanase
    kavanase committed Apr 12, 2024
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  4. Fix typo 🙄

    @kavanase
    kavanase committed Apr 12, 2024
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  5. Avoid duplication of test runs with push and PR, and ensure latest ma… 

    …cOS usage
    @kavanase
    kavanase committed Apr 12, 2024
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  6. Update tests config

    @kavanase
    kavanase committed Apr 12, 2024
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  7. Update tests config (pt 2)

    @kavanase
    kavanase committed Apr 12, 2024
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  8. Tests consolidation

    @kavanase
    kavanase committed Apr 12, 2024
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  9. Bump readthedocs.yaml versions

    @kavanase
    kavanase committed Apr 12, 2024
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Commits on Apr 13, 2024

  1. Consolidate tests

    @kavanase
    kavanase committed Apr 13, 2024
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  2. Fix typo

    @kavanase
    kavanase committed Apr 13, 2024
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  3. Update formatting and linting

    @kavanase
    kavanase committed Apr 13, 2024
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Commits on Apr 14, 2024

  1. remove redundant lines in io.py

    @ireaml
    ireaml committed Apr 14, 2024
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  2. remove uncecessary lines in _format_distortion_names that format na… 

    …mes for High Energy distortions (these are not parsed so no need to format them)
    @ireaml
    ireaml committed Apr 14, 2024
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Commits on May 5, 2024

  1. Minor formatting and efficiency updates

    @kavanase
    kavanase committed May 5, 2024
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Commits on May 9, 2024

  1. Missing cd .. call in SnB_run.sh

    @kavanase
    kavanase committed May 9, 2024
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Commits on May 14, 2024

  1. Update paper list

    @kavanase
    kavanase committed May 14, 2024
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  2. Merge remote-tracking branch 'origin/develop' into develop

    @kavanase
    kavanase committed May 14, 2024
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Commits on May 15, 2024

  1. Bump changelog and version numbers for release

    @kavanase
    kavanase committed May 15, 2024
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