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Refactoring of WorkGraphs and input schema - #71

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t-reents merged 19 commits into
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feature/issue-67-relaxation-graph-task
Jun 13, 2026
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t-reents merged 19 commits into
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feature/issue-67-relaxation-graph-task

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t-reents added 5 commits May 26, 2026 15:35
Moreover, some small restructuring related to the utils.
uniqueness analysis

This simplifies the several stages of relaxation in the big inpainting
workflow. Moreover, it makes it easier to enable symmetry refinement and
uniqueness analysis at different stages of the workflow.
The input schema was significantly adjusted and the inpainting WorkGraph
was also updated to adopt the `task.graph` approach.
Comment thread docs/index.md Outdated
Comment thread src/xtalpaint/aiida/workgraphs/relaxation.py Outdated
Comment thread src/xtalpaint/aiida/workgraphs/inpainting.py Outdated
Comment thread src/xtalpaint/aiida/workgraphs/inpainting.py Outdated
Comment thread src/xtalpaint/inpainting/config_schema.py Outdated
Comment thread src/xtalpaint/inpainting/config_schema.py Outdated
Comment thread src/xtalpaint/inpainting/config_schema.py
Comment thread src/xtalpaint/aiida/workgraphs/inpainting.py
Comment thread src/xtalpaint/inpainting/config_schema.py Outdated
Comment thread src/xtalpaint/inpainting/config_schema.py Outdated
@t-reents
t-reents merged commit 074ccc5 into main Jun 13, 2026
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t-reents deleted the feature/issue-67-relaxation-graph-task branch June 13, 2026 06:33
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Move symmetry refinement step after constrained relaxation Add uniqueness analysis task

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