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The absorbing atom is now always given a spin of 1\r\nif it was 0 in the neutral system and we are using an XCH-type treatment.\r\nOtherwise, the spin is set to the value of its inherited `Kind`.\r\n\r\nOther refinements:\r\n* Fixed a typo where the core-hole treatments would override the\r\noverrides dictionary (the opposite to intended behaviour).\r\n* Removed unnecessary options for SpinType and initial_magnetic_moments\r\nin the `CoreWorkChain`.\r\n* Added tests for `get_xspectra_structures` to cover basic behaviour and\r\ncorrect handling of HubbardStructureData.\r\n\r\n* `get_xspectra_structures`: Bugfixes and Improvements\r\n\r\nChanges:\r\n* Fixes a bug where, if `use_element_types = True`, the symmetry data of\r\nthe \"non-cleaned\" structure would be erroneously returned in\r\n`output_parameters`\r\n* Fixes a bug where, if `use_element_types = True`, the `kind_name` for\r\neach entry in `equivalent_sites_data` would be reported incorrectly.\r\n* Changes the default setting of `use_element_types` to `True`.\r\n* Changes the logic for converting the atomic number of each `type` in\r\n`spglib_tuple` used to generate the `cleaned_structure_tuple` to use\r\n`np.trunc(int()) instead of just `int()`.\r\n\r\n* Tests: Update `test_get_xspectra_structures`\r\n\r\nUpdates `test_use_element_types` following changes to default function\r\nbehaviour introduced in previous commit\r\n(c4701b3c4ba40978a9f40725cab5ca89b94ed74d)\r\n\r\n* `get_xspectra_structures`: Consolidate Logic\r\n\r\nRemoves various unneeded `if` statements and re-uses information\r\ngenerated during the process flow to simplify steps.\r\n\r\n* `get_xspectra_structures`: Reduce Use of `get_symmetry_dataset`\r\n\r\nChanges requested for PR #969\r\n\r\nReplaces some uses of `spglib.get_symmetry_dataset` with a single\r\nfunction call.","shortMessageHtmlLink":"XAS: Enable Correct Parsing of Hubbard and Magnetic Data (#969)"}},{"before":"27a95c173cb496853a005d0518ed0cdc7bdd196f","after":"cc5ea0259d97cb68033ce50b173754486d23e4af","ref":"refs/heads/feat/pop-overrides","pushedAt":"2024-03-28T22:31:15.000Z","pushType":"force_push","commitsCount":0,"pusher":{"login":"bastonero","name":"Lorenzo","path":"/bastonero","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/79980269?s=80&v=4"},"commit":{"message":"Feat: pop None inputs specified in overrides\nFixes #653\n\nAdd the possibility of popping input namespaces by specifying\nNone in the override for the specific namespace. 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A decorator\nis added that generalize the concept to any implementation of\nget_builder_from_protocol.","shortMessageHtmlLink":"Feat: pop None inputs specified in overrides"}},{"before":"5a6529f46fa3519f006527c02db3a065f6e5ebaa","after":"ae7d2484a084ca55dcef4c1ca332b2fb0b478fad","ref":"refs/heads/main","pushedAt":"2024-03-27T18:32:33.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"sphuber","name":"Sebastiaan Huber","path":"/sphuber","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/6992332?s=80&v=4"},"commit":{"message":"`PwBandsWorkChain`: Respect `bands_kpoints` in overrides (#1021)\n\nThe `bands_kpoints` wasn't be respected if specified in the overrides and\r\npassed to the `PwBandsWorkChain.get_builder_from_protocol`.","shortMessageHtmlLink":"PwBandsWorkChain: Respect bands_kpoints in overrides (#1021)"}},{"before":"5c3c3012c36577cc0ca6a4374fd97f2ce3177ebe","after":"5a6529f46fa3519f006527c02db3a065f6e5ebaa","ref":"refs/heads/main","pushedAt":"2024-03-27T14:52:31.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"bastonero","name":"Lorenzo","path":"/bastonero","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/79980269?s=80&v=4"},"commit":{"message":"`PhCalculation`: add symmetry related exit codes\n\nFixes #1001\r\n\r\nSome symmetry errors that ph.x can stop with are added. They are related\r\nto how the PHonon code handles internally symmetry, which unfortunately\r\nis slightly different from the PW code, which is used as a necessary\r\nprevious step to run ph.x. This is generally due to some interal hard-coded\r\nthresholds. The solution is generally to run pw.x by specifying the lattice\r\nspecific ibrav, instead of the more general ibrav=0. This cannot be handled\r\nthough, as it would require to re-run the pw.x code.\r\n\r\nCo-authored-by: Marnik Bercx ","shortMessageHtmlLink":"PhCalculation: add symmetry related exit codes"}}],"hasNextPage":true,"hasPreviousPage":false,"activityType":"all","actor":null,"timePeriod":"all","sort":"DESC","perPage":30,"cursor":"djE6ks8AAAAEs6_ATQA","startCursor":null,"endCursor":null}},"title":"Activity ยท aiidateam/aiida-quantumespresso"}