Incompatible Kim-Api and Kimpy

[Rana-Phy]

Dear Developers,

Really disappointed in myself. Would you kindly let me know which version of kliff will be compatible with which version of Kim-Api and Kimpy?

Best regards, Rana

[Rana-Phy]

Did someone find this package really work? I found all the examples giving errors!

[mjwen]

Hi @Rana-Phy,

Thanks for raising the compatible issue. We will add a compatibility check to kliff like this shortly to ensure correct dependance. But if you follow the documentation, everything should work.

I do want to say that we make the package open source and hope it may help others for their reseach. If you find bugs, please do raise an issue or make a PR, instead of complaining about it. If you follow the tutorials in the doc, I am sure they should work. Again, if not, please let us know.

[Rana-Phy]

Hi @mjwen

Sorry. I really did not mean any complain. I just wanted to know if someone runing this package properly now then which version of kliff, api, kimpy they are using. I really appreciate your work and can feel how hard task it is.

Best wishes, Rana

[mjwen]

Hi @Rana-Phy,

No worries, I understand the feelings when you expect a package to work but it does not work as expected.

I've just followed the instructions in the documentation to install it and run examples. What I did was (I just created a conda environment kliff_env to start from scratch there):

conda create -n kliff_env    
conda activate kliff_env 
conda install -c conda-forge python=3.9 kliff pytorch

Basically, this will install kliff-0.4.0, kimpy-2.0.0, kim-api-2.2.1, and other necessary packages.

After these, the tutorial example can run without problem.

If you encounter problems, you are welcome to provide more info, e.g. your operating system, python version, which example you are running... Then we can see what's going on there.

Hope it helps.

[Rana-Phy]

Dear @mjwen,

Thanks. Everything is working now with conda!