Parser for waves.sxb files from SPHInX

[skatnagallu]

Adding a parser for wavefunction files generated by SPHInX

[samwaseda]

Is there a particular reason that the class should not require a file when created? I think it's easier to force the user to set it and remove _check_loaded

[skatnagallu]

Is there a particular reason that the class should not require a file when created? I think it's easier to force the user to set it and remove _check_loaded

I made changes according to your comment. Have a look.

[skatnagallu]

I want to add tests for this.

[skatnagallu]

Added a test for SphinxWavesReader class. I created a 'fake.sxb' which is a fake wavefunction file. As the real wavefunction files even for small molecule and a single k point was already around 50 mb.

[niklassiemer]

Couldn't you get a 'real' wavefunction for a single k point and (well I am not sure how sphinx does it - pure plane waves?) a very low energy cutoff? However, if the fake file has the same structure it should also be fine.

[freyso]

an Al bulk cell (primitive fcc, 1 atom) with a single k should do.

[skatnagallu]

I have added now a proper waves.sxb file and the tests work. I would suggest that we merge this into the main for now. I will be going on vacation now, and the wavefunction reader would be useful to others.

[skatnagallu]

Can I merge this?

[jan-janssen]

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FAIL: test_waves (sphinx.test_parsers.TestSphinx)
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Traceback (most recent call last):
  File "/home/runner/work/pyiron_atomistics/pyiron_atomistics/tests/sphinx/test_parsers.py", line 47, in test_waves
    self.assertTrue(np.mean(waves.get_psi_rec(0,0,0))>0)
AssertionError: False is not true

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