Comments (5)
Could create the integrated pathway and also check the validity of this? i.e. no atoms too close.
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@ikowalec This seems to be something you are continuing to successfully tackle. One thought is whether the whole thing can be integrated e.g. feed in two models and, pending sanity checks like same chemical composition and unit cells, spit out a pathway once the molecules have been translated appropriately (and maybe rotated?) and then indices swapped where needed?
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Currently this is all user led, but I can see a huge benefit if we can make this procedure driven.
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@logsdail to integrate functionality from analyse/compare_structures.py so we can get non-matching indices.
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I've integrated the functionality so it'll now pick non-matching indices for similar elements, and then automatically rearrange the indices once coupled with switch_indices; I'm going to close this and then we can re-open if we think of additional elements to add
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Related Issues (20)
- Improvements to pathway interpolation with NEB HOT 2
- Can we create good scripts to facilitate the construction of surfaces easily? HOT 6
- Hydrating/solvating a model explicitly? HOT 1
- nanoparticle construction HOT 1
- Coordination of complex adsorbates on reaction sites?
- Setting up bulk alloys and/or segregated surfaces HOT 2
- Convert old M-Dh Fortran to Python
- External examples converted to Jupyter - specifically ASE HOT 1
- Jupyter notebook specifically detailing working with TS calculations. HOT 5
- Incorporation of Summer student's code on RDF into mainline HOT 2
- radial_distribution_function does NOT behave correctly for tall thin cells HOT 1
- Update codebase to work with ASE v3.23 HOT 4
- Tidy code to remove depreciation warnings that appear in QA tests (Actions)
- Transformation of Bader data in to an ESP? HOT 1
- interlayer distance in slab with high index surface HOT 3
- Automated Calculation Submission Protocol HOT 1
- Accepting Multiple "Output" Options in React.py HOT 2
- GAWPP - Generalised Adsorption Workflow Placeholder Project (Name pending)
- Allowing get_aims_calculator to use K Grid Density HOT 7
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