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The function will\r\nnow also correctly determine the list of inequivalent atom sites if\r\n`standardize_structure = False` and return the correct set of marked\r\nstructures.\r\n\r\n* `get_xspectra_structures()`: remove options for `initial_magnetization`\r\n\r\nRemoves options for `initial_magnetization` from the function, since\r\nthis has been shown to be superfluous in practice.\r\n\r\n* `XspectraCrystalWorkChain`: Enable Hubbard and Magnetic Data\r\n\r\nThis commit fully enables the `XspectraCrystalWorkChain` to work with\r\n`HubbardStructureData` and to apply `initial_magnetic_moments` to all\r\nsub-processes. Automatically sets `standardize_structure` to `False` in\r\nthe `get_xspectra_structures` step of the `WorkChain` if the input\r\nstructure is `HubbardStructureData` as required by the `CalcFunction`.\r\n\r\nAlso updates `get_xspectra_structures` with a new optional parameter\r\n`use_element_types` which instructs the `CalcFunction` to treat all\r\n`Kinds` of the same element as the same for the purposes of symmetry\r\nanalysis even if the `kind_name`s are different. 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Hence, we correct this egregious error, and also\r\nadd a specific section to put commits that only affect tests.","shortMessageHtmlLink":"๐Ÿ“š CHANGELOG.md: improve release notes for v4.5.0"}},{"before":"c353cc2e4104352ef9b5490adb53a60da47f293d","after":"32536e85abd6de30cd8f9a07124996ce8cd0760a","ref":"refs/heads/main","pushedAt":"2024-02-12T17:49:32.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"mbercx","name":"Marnik Bercx","path":"/mbercx","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/25607960?s=80&v=4"},"commit":{"message":"`PhBaseWorkChain`: skip q-points validation if ports are excluded\n\nCurrently, the top-level `validate_inputs` validator for the `PhBaseWorkChain` will\r\nalways check if either the `qpoints` or `qpoints_distance` inputs are provided. However,\r\nthere are cases where a higher-level work chain that wraps the `PhBaseWorkChain` might\r\nprovide the q-points input on the fly. Such a work chain would have to set the\r\n`PhBaseWorkChain` validator to `None` in its own `define` method.\r\n\r\nHowever, as also discussed for a similar case for the `PwCalculation` in a389629,\r\nit's more elegant to check if the `qpoints_distance` and `qpoints` ports are present in\r\nthe namespace. Typically a work chain that provides the q-points input on the fly will\r\nexclude these ports when exposing the `PhBaseWorkChain` inputs. By checking if the ports\r\nare present in the validator, we avoid having to set the validator to `None` as well in\r\nthe higher-level work chain.","shortMessageHtmlLink":"PhBaseWorkChain: skip q-points validation if ports are excluded"}},{"before":"a09afe5818cd6399ff37f8338b28a160141fcfbf","after":null,"ref":"refs/heads/fix/ph/set-qpoints","pushedAt":"2024-02-12T10:22:12.000Z","pushType":"branch_deletion","commitsCount":0,"pusher":{"login":"mbercx","name":"Marnik Bercx","path":"/mbercx","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/25607960?s=80&v=4"}},{"before":"b517686df8cd33765ef12cbf430620ea8e94f137","after":"c353cc2e4104352ef9b5490adb53a60da47f293d","ref":"refs/heads/main","pushedAt":"2024-02-12T10:22:11.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"mbercx","name":"Marnik Bercx","path":"/mbercx","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/25607960?s=80&v=4"},"commit":{"message":"`PhBaseWorkChain`: fix `set_qpoints` step\n\nThe `set_qpoints` step in the outline of the `PhBaseWorkChain` contained several errors\r\nincorrectly assuming that the inputs of the `PhCalculation` are found in the\r\n`self.ctx.inputs.ph` namespace of the context. These should actually be placed in the\r\n`self.ctx.inputs`, which is where the `BaseRestartWorkChain` expects to find the inputs\r\nof the process class it wraps. Here we correctly assign the inputs in the context.\r\n\r\n`Additionally, the `set_qpoints` step would assume that the `qpoints_force_parity` input\r\nof the PhBaseWorkChain is always present. However, this is not a required input, and\r\nhence we take this in consideration in the `set_qpoints` logic.","shortMessageHtmlLink":"PhBaseWorkChain: fix set_qpoints step"}},{"before":"b264936e24999bb75d889aedd430009972986337","after":"a09afe5818cd6399ff37f8338b28a160141fcfbf","ref":"refs/heads/fix/ph/set-qpoints","pushedAt":"2024-02-11T20:10:02.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"bastonero","name":"Lorenzo","path":"/bastonero","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/79980269?s=80&v=4"},"commit":{"message":"Update docstring","shortMessageHtmlLink":"Update docstring"}},{"before":"d6f569658ba20eb76c5016ad76398d95aa29adac","after":"b264936e24999bb75d889aedd430009972986337","ref":"refs/heads/fix/ph/set-qpoints","pushedAt":"2024-02-11T15:33:12.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"bastonero","name":"Lorenzo","path":"/bastonero","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/79980269?s=80&v=4"},"commit":{"message":"Fix tests","shortMessageHtmlLink":"Fix tests"}},{"before":null,"after":"d6f569658ba20eb76c5016ad76398d95aa29adac","ref":"refs/heads/fix/ph/set-qpoints","pushedAt":"2024-02-11T15:19:44.000Z","pushType":"branch_creation","commitsCount":0,"pusher":{"login":"bastonero","name":"Lorenzo","path":"/bastonero","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/79980269?s=80&v=4"},"commit":{"message":"Bug: `PhBaseWorkChain.set_qpoints` doesn't work\n\nThe `set_qpoints` method was untested and contained\nmany typos and bugs, which would break the usage of\nthe workchain when a `qpoints_distance` is used and\nwould set wrong `qpoints` in the context inputs.","shortMessageHtmlLink":"Bug: PhBaseWorkChain.set_qpoints doesn't work"}},{"before":"2c5bd251e4ac0314d6a3e9c31bed84f857c24edd","after":null,"ref":"refs/heads/release/4.5.0","pushedAt":"2024-01-24T19:03:44.000Z","pushType":"branch_deletion","commitsCount":0,"pusher":{"login":"sphuber","name":"Sebastiaan Huber","path":"/sphuber","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/6992332?s=80&v=4"}}],"hasNextPage":true,"hasPreviousPage":false,"activityType":"all","actor":null,"timePeriod":"all","sort":"DESC","perPage":30,"cursor":"djE6ks8AAAAEUP8PXgA","startCursor":null,"endCursor":null}},"title":"Activity ยท aiidateam/aiida-quantumespresso"}