ASE API not working

[schneiderfelipe]

Describe the bug
The ASE API seems not to be working (no calculators, e.g., ImportError: cannot import name 'GFN2').

To Reproduce
Either

from xtb import GFN2

or

$ python3 scripts/xtb_opt.py

throws an ImportError: cannot import name 'GFN1' kind of error.

Expected behaviour
I expect the code snippet in the documentation to work. The import line above is part of it.

Additional context
I'm currently using xtb version 6.3.0 (40a182b), built today against OpenBlas, gcc/gfortran (Ubuntu 8.4.0-1ubuntu1~18.04).

---

I recompiled the code against gfortran due to a previous error when importing GFN2 from Python (libifcore.so.5: cannot open shared object file: No such file or directory), which I believed was due to lacking ifort. Is ifort needed for the ASE API? Is this API gone for good (37ae399)?

[awvwgk]

Please, keep in mind that you are using the master of branch of a git repository, this can occasionally lead to unexpected changes as PRs get merged (like #222).

Happens that I just removed the ASE bindings for the xtb master. This was done on purpose to address #95 in a somewhat drastic way.

[awvwgk]

The Python bindings for xtb will get migrated to their own repository, which I'm working on in this very moment. Performing this migration, unfortunately, required me to break a few thing, like API compatibility, which is not a nice thing to do, but I promise to put everything back together.

[schneiderfelipe]

Thanks for the prompt response! That is understandable, and I am glad that the ASE API will be kept. Looking forward to it!

[awvwgk]

The basic Python API is online at https://github.com/grimme-lab/xtb-python now.

No ASE Calculators yet, but they are next.