[Feature Request] to support multiple versions of cp2k

[HuangJiameng]

Summary

to support multiple versions of cp2k

Detailed Description

https://github.com/deepmodeling/dpdata/discussions/323
For popular versions of cp2k, related output.py are demanded.

[HuangJiameng]

@robinzyb Just a kindly reminder, what is the progress of supporting CP2K versions 8.1 and 9.1?

[robinzyb]

@robinzyb Just a kindly reminder, what is the progress of supporting CP2K versions 8.1 and 9.1?

see here. I have written a new plugin for dpdata.
https://github.com/robinzyb/cp2kdata
Plug-in for dpdata

support version include 6.1 7.1 8.1 and 9.0.

[wanghan-iapcm]

What is the best way of officially support cp2kdata in dpdata ? @HuangJiameng @njzjz

[njzjz]

What is the best way of officially support cp2kdata in dpdata ?

It's fine to add it to the dependencies or optional dependencies, depending on what you want it to be.

[wanghan-iapcm]

cp2kdata depends on dpdata, it would introduce a cyclic dependency

[HuangJiameng]

I haven't figured out why cp2kdata can support cp2k v8.1/9.1 yet, since I only find unit test for v6.1/7.1 in https://github.com/robinzyb/cp2kdata/tree/devel/tests/test_dpdata @robinzyb

[robinzyb]

you can find all versions under this directory cp2kdata/tests/test_energy_force/. Files in test_dpdata are the files copied from original dpdata repository to test compatibility. It would be great If anyone can provide cp2k outputs with different versions as my test files.

[njzjz]

It's fine to throw an error when the cp2k version is not supported.

if version > supported_version:
    raise RuntimeError(
        "This CP2k version is not supported. Try the dpdata plugin from "
        "https://github.com/robinzyb/cp2kdata"
    )

[robinzyb]

Multiple versions and comprehensive tests are done by cp2kdata.
and the deprecation warning was added #558

Is there anything else to do to resolve this issue?