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base repository: shaoxc/QMultiPy
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head repository: Quantum-MultiScale/QMultiPy
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  • 20 commits
  • 25 files changed
  • 5 contributors

Commits on Apr 25, 2025

  1. style: fixed io format

    @JakobFilser
    JakobFilser committed Apr 25, 2025
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  2. refactor: renamed formats to io and allowed import directly from io m… 

    …odule
    @JakobFilser
    JakobFilser committed Apr 25, 2025
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  3. refactor: copy over Yongshuo's work from DFTpy

    @JakobFilser
    JakobFilser committed Apr 25, 2025
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  4. refactor: Ions is no longer subclass of ase.Atoms, but should still b… 

    …ehave as before to the outside
    @JakobFilser
    JakobFilser committed Apr 25, 2025
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  5. fix: convert magnetic moments to correct units

    @JakobFilser
    JakobFilser committed Apr 25, 2025
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  6. Merge pull request Quantum-MultiScale#5 from Quantum-MultiScale/ions_… 

    …atoms

Refactor io and Ions class
    @JakobFilser
    JakobFilser authored Apr 25, 2025
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  7. non-checked version of direct to other representations methods

    @pavanell
    pavanell committed Apr 25, 2025
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  8. test: add unit tests for grid

    Bhaskar Rana committed Apr 25, 2025
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Commits on Apr 26, 2025

  1. API for molgrid and bound methods to field for cartesia-to-molecular … 

    …and cartesian-to-GTO maps
    @pavanell
    pavanell committed Apr 26, 2025
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Commits on Apr 27, 2025

  1. tests pass but more work is needed before release

    @pavanell
    pavanell committed Apr 27, 2025
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Commits on Apr 30, 2025

  1. all works but still needs some tuning before release

    @pavanell
    pavanell committed Apr 30, 2025
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Commits on May 1, 2025

  1. seems final - last testing then release

    @pavanell
    pavanell committed May 1, 2025
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Commits on May 2, 2025

  1. removed some unused field methods

    @pavanell
    pavanell committed May 2, 2025
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  2. feat: final version of maps field.to_molecular and field.to_gto type … 

    …operations. _to_molecular is tested and works, while _to_GTO needs further testing
    @pavanell
    pavanell committed May 2, 2025
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  3. test: add unit tests for grid

    Bhaskar Rana committed May 2, 2025
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Commits on May 5, 2025

  1. Merge pull request Quantum-MultiScale#7 from Quantum-MultiScale/test-… 

    …grid

Unit tests for grid
    @pavanell
    pavanell authored May 5, 2025
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Commits on May 7, 2025

  1. refactor: setter for Ions.atoms

    @JakobFilser
    JakobFilser committed May 7, 2025
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  2. test: disable test for now

    @JakobFilser
    JakobFilser committed May 7, 2025
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  3. Merge pull request Quantum-MultiScale#8 from Quantum-MultiScale/ions_… 

    …setter

Ions setter
    @pavanell
    pavanell authored May 7, 2025
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Commits on Jan 8, 2026

  1. Merge pull request Quantum-MultiScale#6 from Quantum-MultiScale/maps 

    feat: Field maps
    @pavanell
    pavanell authored Jan 8, 2026
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