MACE interface, vol. 2

[danielhollas]

This is a continuation from #224, with the following changes

• remove &mace section from the abin input file, instead the path to the model and other configuration is passed via command line parameter to mace_server.py. This is specified at the top of utils/run.mace_abin.sh
• Fix coordinates received from ABIN (without this the interface was simply not working)
• Use MACECalculator instead of calling pytorch directly
• Fix float32 evaluation
• removed install_mace.sh and the MACE-OFF model file
• test mace_server.py in MACE test directly
• lot's of error-handling improvements
• add tests for error paths

TODO:

• Test run.mace_abin.sh
• Let Veronika test everything
• Check size of incoming coordinates from ABIN in mace_server.py
• Use logging module?

[danielhollas]

Okay, I think this is mostly ready now for merging! We'll do some internal testing. @FelyCZ would be great if you could have a look. I summarized the changes I made in the PR description.

@JanosJiri up to you how much you want to review this. Perhaps at least the README files and mace_server.py for clarity. I'll ask people here for review as well.

[JanosJiri]

Hi @danielhollas, I'm sorry but I struggle with time now and I can't make a useful review in a short time. I checked README.md though and it looks clean and understandable to me. Sorry.