Comments (2)
thazhemadam
commented on July 3, 2024
On a slightly related note, the documentation may also need some reorganization.
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rkurchin
commented on July 3, 2024
renamed issue because realized we also need tests in the AtomGraph tests that the keyword arguments work. Currently those are only tested in the utils tests for graph-building, but then when a semicolon got lost in the AtomGraph constructor such that all keyword arguments accidentally became positional, it didn't break anything...
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Related Issues (20)
- #92 might not be a sustainable fix HOT 1
- move `output_file_path` to positional arguments in `AtomGraph` constructor from file
- PyCall may be a CI hurdle HOT 4
- `visualize(::AtomGraph)` should write to file HOT 1
- `AtomGraph`s can't be built from files if a relative path is provided
- Using strings to create Featurizations via GraphNodeFeaturization doesn't work with things other than ElementFeatureDescriptors HOT 1
- Change from DiffEqBase to SciMLBase HOT 1
- make `featurization` in `FeaturizedAtoms` a `const` once Julia 1.8 is released
- Coulomb Matrix featurization
- Use Intervals.jl in onehot-decode
- finish updating WeaveModel-related stuff for restructure HOT 5
- some `ElementFeature` convenience functions HOT 5
- make `SpeciesFeature` implementations, tests HOT 9
- fix macOS CI HOT 2
- make `DummyFeaturization` HOT 1
- make a `validate_features` function
- make `validate_features` function HOT 1
- custom broadcast for featurize
- pretty printing for `FeaturizedAtoms`
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