Fabian Zills
There might be ways to clean up the `dvc dag` to make it easier to look at.
See https://github.com/iterative/dvc/issues/9154 Maybe something like: ```python zntrack.from_rev(..., **repo_kwargs) ```
Something like `ModuleNotFoundError: No module named 'src'. The package might be available via 'pip install src' or from the remote via 'pip install git+/ssd/fzills/IPS/MACE_DFT/MACE_neutral_cleaned_DFT_E0'.` can happen if `src` is not...
Define a workflow inside a function instead of a context manager / in addition. See perfect workflow manager https://www.prefect.io/ Benefits: workflow can be imported ?
When doing something with a `Node` inside the `Project` context except instantiation, there could be better error messages. E.g. `ips.nodes.LammpsSimulator.get_template()`
```py with project: node = ... node.atoms ``` this should not be possible
``` import ipsuite as ips project = ips.Project(automatic_node_names=True) mapping = ips.geometry.BarycenterMapping(data=None) # Define the CP2K calculations cp2k = ips.calculators.CP2KSinglePoint( data=None, cp2k_params="config/cp2k.yaml", cp2k_files=["BASIS_MOLOPT", "GTH_POTENTIALS", "dftd3.dat"], ) with project.group("GeoOpt") as geo_opt_grp: mol...
Instead of using `dvc stage add ...` we could use our own version to drastically speed up creating new stages. This should / could be done using PyDantic and a...
Something like: ```python class AtomsOutput(zntrack.outs): def save(self, data) -> None: with self.file as f: f.write(data) def load(self) -> any: with self.file as f: return f.read() ``` and then ```py class...
Currently an external Node passed to `zntrack.deps` will have it's parameters moved to the parent Node but e.g. the dependencies are not transfered.