Importing files from the aissquare.com datasets

[bananenpampe]

Hello together,

I am trying to import one of the datasets from the aissquare datasets using:

datadir = "./H2O-Phase-Diagram/2020.09.final.clean_v2/2020.09.final.clean/data/data.init/"
data = dpdata.MultiSystems().load_systems_from_file(datadir, fmt="deepmd/npy")

The import works, but for some reason it does not recognize the typemap and assignes own atom types:

data.atom_names 
# -> ['Type_0', 'Type_1']

This than leads to issues, when for example writing the MultiSystems to disk in the ase.atoms format, because ASE cannot convert "Type_0".

Is there something I am doing wrong?
Thank you in advance!

[bananenpampe]

okay, so I was able to resolve this by passing my own custom typemap

dpdata.MultiSystems().load_systems_from_file(datadir, type_map=["O","H"],fmt="deepmd/npy")

I am still surprised, that it does not recognize the type_map files eventhough they are present in the directories.

[wanghan-iapcm]

I find no type_map.raw in the folders 2020.09.final.clean_v2/2020.09.final.clean/data/data.init/*

[njzjz]

For AISSquare issues, you can report or contribute to https://github.com/deepmodeling/AIS-Square if the documentation is incorrect.