WIP: Simple ase interface

[pmrv]

It works, but it cannot be configured yet.

See #34

[github-actions]

👈 Launch a binder notebook on branch pyiron/sphinx_parser/calculator

[codecov]

Codecov Report

❌ Patch coverage is 0% with 28 lines in your changes missing coverage. Please review.
✅ Project coverage is 85.59%. Comparing base (8e1d73b) to head (153bf4a).

Files with missing lines	Patch %	Lines
sphinx_parser/calculator.py	0.00%	28 Missing ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##             main      #60      +/-   ##
==========================================
- Coverage   88.54%   85.59%   -2.96%     
==========================================
  Files           8        9       +1     
  Lines         812      840      +28     
==========================================
  Hits          719      719              
- Misses         93      121      +28     

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[jan-janssen]

As a reference the ASE team worked on this some time back https://gitlab.com/ase/ase/-/merge_requests/2657

[pmrv]

Yeah, I snooped around in there, but as you expected it's much simpler with the parser and newer ASE infrastructure.

[pmrv]

I also found the calculator implemented by FLEUR. Seems like this can be a good template for a "modern" ase calculator too.

[samwaseda]

Nice! Thanks!