Comments (4)
ikowalec
commented on July 29, 2024
Vibrations (work in progress) @owainbeynon - any tools should be written with the new ase.vibrations.Vibrations in mind
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ikowalec
commented on July 29, 2024
- ensure calculations are running consistently using existing workflows (new FHI-aims parser)
- where TS calculations are performed or minimum energy path is considered for interpolation,
ase.mepshould be used for imports - TBC
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logsdail
commented on July 29, 2024
I'm not sure how much backwards compatibility we need to maintain, this is going to be interesting to work out as the HPC versions of ASE are ~3.20
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logsdail
commented on July 29, 2024
Starting point is a branch with v3.23, and we see how much fails in the regression tests.
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Related Issues (20)
- 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
- Tidy code to remove depreciation warnings that appear in QA tests (Actions)
- 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
- Restarting wrapper for ASE calculators
- Updating CodeCov API and tokens in case this resolves issues for some merge reqeusts
- Hotfix - restrict CI tests to ASE v3.22.1 until codebase is checked.
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