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Feature/mutable helper class#25

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mikibonacci merged 29 commits intoaiidateam:developaiidateam/aiida-atomistic:developfrom mikibonacci:feature/mutable_helper_classmikibonacci/aiida-atomistic:feature/mutable_helper_classCopy head branch name to clipboardJul 18, 2024

+825-255

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Commits on Mar 2, 2024

• Introducing the kind checks.

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Commits on Mar 3, 2024

• Starting to migrate to mkdocs

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• StructureData developer guide,

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• First profiling for the atomistic vs orm StructureData generation.

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• Comment on profiling

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• Additional notes on profilings

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• Adding a last scaling test, to be commented and inserted in the github issue

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Commits on Mar 5, 2024

• Adding the automatic kind generation.

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• Adding the allow_kinds input in the StructureData init.

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Commits on Mar 8, 2024

• Adding the to_legacy_structuredata method in atomistc.StructureData

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Commits on Apr 7, 2024

• - Adding the developer docs

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Commits on Apr 12, 2024

• Added user guide with examples

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Commits on Apr 19, 2024

• Fixing aiidateam#16

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Commits on May 8, 2024

• This solves issue aiidateam#10

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Commits on May 15, 2024

• New implementation, following the pydantic PR.

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• Added the support to read charges also from ASE Atoms object.

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• Reverting back to non-pydantic implementation (Just removing the Model

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Commits on May 28, 2024

• Attaching the properties to the Sites.

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Commits on May 29, 2024

• adding the possiblity to provide lists in the constructor BUT we are

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• Moving the get_kinds and _to_kinds (now a private method) into the

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• Removed kind related methods which now are no more needed in the

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Commits on Jul 15, 2024

• Utilities for cell and sites update

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Commits on Jul 17, 2024

• New StructureData and StructureDataMutable

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• Allowing also magmom to be provided as floats: they

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• Improving mutability and minor changes.

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Commits on Jul 18, 2024

• Adding type hinting and minor fixes

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• Merge branch 'develop' into feature/mutable_helper_class

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• Improving flexibility, automatic get_kinds and pymatgen fixings.

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• Adding in the tutorial markdown also the get_kinds method, and minimal

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