galaxycomputationalchemistry / galaxy-tools-compchem

:mega: Galaxy Tools for Computational Chemistry
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New biobb_pytorch Molecular dynamics autoencoder wrapper #173

Open PauAndrio opened 2 months ago

PauAndrio commented 2 months ago

Wrappers for the new collection of blocks to train and apply autoencoder models to molecular dynamics data.

bgruening commented 1 month ago

Please have a look at the linting logs: https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/actions/runs/9906049158/job/27368207101?pr=173

planemo can also test this with planemo lint

bgruening commented 1 month ago

You could also, and that is the simplest way possible, just write in the command section: --output ./foo.npz.

And than in your outputs do <output name="blabla" from_work_dir="foo.npz"/>. The from_work_dir will then pick up the file and you don't need a mv or ln

bgruening commented 1 month ago

https://docs.galaxyproject.org/en/latest/dev/schema.html#id82