dpdata for multiple systems of different frame sizes

[kimiaGF]

I am attempting to load data from multiple systems, however they all have different frames. This seems to be an issue when trying to append the LabeledSystem to the MultiSystem. How can I get around this?

[njzjz]

What's your issue?

[kimiaGF]

I saw in the DeepPot-SE paper that the number of frames and atoms across different systems does not need to be the same, however I am still getting this same dimensionality error when running the code above.

[njzjz]

You may provide a minimal example that will cause the error.

[kimiaGF]

https://github.com/kimiaGF/Example_issue.git

here is the link for the repo with the files used to run a small portion of the original multi-system parsing script.

[njzjz]

@wanghan-iapcm and @AnguseZhang may need to take a look here - the extracted atom_types and atom_names of the example system are not correct.

[kimiaGF]

I’ve updated the repo with POSCARs. Thanks!

[wanghan-iapcm]

@kimiaGF Do you mind if we use one of your poscar '6362_OUTCAR' of your example in our unittest?

[kimiaGF]

I just updated the repo with the POSCARs for both systems. Thanks!

[amcadmus]

Thanks the PR #250 fixing this issue is under review.

[kimiaGF]

Is the issue fixed? I'm still having the same problem

[njzjz]

You need to manually install the devel branch, i.e.

git checkout devel
python -m pip install .