problem in manual install from cp2k 8.2 xml file

[setten]

thanks for the package we really enjoy using.

when running install from a 8.2 xml file I got errors. the problem actually lives in cp2k. the self_energy keyword has an emty name tag in the default keyword, it does have an alias defined which is self_energy. Maybe the pycp2k should somehow provide a usefully error message or a fix.

tx

[robinzyb]

I found the same thing! Have you fixed already?

[lauri-codes]

Hi,

Would you (@setten or @robinzyb) be willing to submit a pull request to fix this issue? I'm currently not able to work on this project so any contributions would be very welcome. The process would be that you fork this repository, add your changes and then submit a pull request from your fork to the master branch or this repository.

[setten]

Sorry this one is not fixed yet, I fixed it by fixing the xml file. this is a problem in cp2k itself. I could have a look at the pycp2k to add something to detect the problem but that would not really solve it.

[robinzyb]

I reported and got fixed today
cp2k/cp2k#2151