`Hubbard`: add useful utility functions#996

Merged

bastonero merged 47 commits intoaiidateam:mainfrom bastonero:feat/voronoi

Jan 14, 2025

+961-15

Commits on Nov 23, 2023

HubbardUtils: nearest neighbour radius finder
bastonero
committed

Commits on Nov 27, 2023

Add Hubbard initialization parameters
bastonero
committed

Commits on Dec 6, 2023

Fix logic and atomic ordering
bastonero
committed

Commits on Dec 22, 2023

Commits on Oct 2, 2024

Add extra utilities for nearest-neighbour analysis
bastonero
committed

Commits on Jan 6, 2025

Test/Improve PhBaseWorkChain overrides/protocol
bastonero
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Fix missing max_iterations in overrides
bastonero
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Dependencies: Update xmlschema~=2.0 (aiidateam#990 )

rikigigi
authored and
bastonero
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PhBaseWorkChain: allow generation of q-point mesh via qpoints_distance

AndresOrtegaGuerrero
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bastonero
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PdosWorkChain: Fix constrained magnetization case

authored and
bastonero
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Protocols: Bump default SSSP version to 1.3

authored and
bastonero
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Tests: Revert change to fixture_code

mbercx
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bastonero
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Devops: Address various deprecation warnings from aiida-core (aiidateam#979 )

sphuber
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bastonero
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Docs: Remove aiida.manage.configuration.load_documentation_profile (aiidateam#1000 )

sphuber
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bastonero
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Dependencies: Update pydantic~=2.4 (aiidateam#977 )

sphuber
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bastonero
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PwBaseWorkChain: new handler for BFGS history failure

bastonero
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mbercx
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Fixing grant number for MaX EUROHPC project

authored and
bastonero
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Release v4.5.0 (aiidateam#1002 )

sphuber
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bastonero
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PhBaseWorkChain: fix set_qpoints step
bastonero
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PhBaseWorkChain: skip q-points validation if ports are excluded

mbercx
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bastonero
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📚 CHANGELOG.md: improve release notes for v4.5.0

mbercx
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bastonero
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🚀 Release v4.5.1

mbercx
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bastonero
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HubbardStructureData: Add validation on site indices

mbercx
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bastonero
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HubbardStructureData: add compatibility for <3D structures

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bastonero
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seekpath_structure_analysis: HubbardStructureData compatibility

authored and
bastonero
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Fix inputs for molecules in the XPS calculation (aiidateam#1013 )

authored and
bastonero
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CLI: Fix import of StructureData from QE input file (aiidateam#1018 )
bastonero
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CLI: Add test for data structure import (aiidateam#1019 )
bastonero
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PhCalculation: add symmetry related exit codes

bastonero
and
mbercx
committed
PwBandsWorkChain: Respect bands_kpoints in overrides (aiidateam#1021 )
bastonero
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XAS: Enable Correct Parsing of Hubbard and Magnetic Data (aiidateam#969 )

PNOGillespie
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bastonero
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🚀 Release v4.6.0

mbercx
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bastonero
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get_xspectra_structures: Refactor and Improve Code (aiidateam#1026 )

PNOGillespie
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bastonero
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Docs: Fix build by pinning sphinx-autoapi~=3.0.0 (aiidateam#1038 )

sphuber
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bastonero
committed
Add calcjob, parser and base workchain plugin for bands.x (aiidateam#1033 )
bastonero
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XspectraCrystalWorkChain: Enable Symmetry Data Inputs (aiidateam#1028 )

PNOGillespie
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bastonero
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CLI: Fix bug in aiida-quantumespresso workflow launc pw-base (aiidateam#1039 )

sphuber
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bastonero
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✨ PwParser: Add the XML schema for Quantum ESPRESSO v7.3.1

mbercx
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bastonero
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Add nbands_factor logic into PdosWorkChain (aiidateam#1044 )

AndresOrtegaGuerrero
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bastonero
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PpCalculation: Make parsing of output files optional (aiidateam#1029 )

yakutovicha
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bastonero
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🚀 Release v4.7.0

mbercx
authored and
bastonero
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Merge branch 'main' into feat/voronoi
bastonero
authored
Add import
bastonero
committed

Commits on Jan 14, 2025