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Parser for waves.sxb files from SPHInX #1224

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merged 38 commits into from
Jan 25, 2024
Merged

Parser for waves.sxb files from SPHInX #1224

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9464eea
Parser for waves.sxb files from Sphimnx
skatnagallu Nov 29, 2023
e755fb6
Format black
pyiron-runner Nov 29, 2023
c41a869
added missing modules
skatnagallu Nov 29, 2023
ceb0c2f
Update pyiron_atomistics/sphinx/output_parser.py
skatnagallu Nov 29, 2023
d439265
Changes according to sam's suggestions. Created properties
skatnagallu Nov 29, 2023
59f544e
SphinxWavesParser now uses a file name, and removed the _check_loaded…
skatnagallu Nov 29, 2023
71fac6c
added mesh as property
skatnagallu Nov 29, 2023
27cf39c
removed if cwd=none:
skatnagallu Nov 29, 2023
752ccdd
If the file_name is absolute path, cwd is ignored
skatnagallu Nov 29, 2023
293aa10
small syntax changes
skatnagallu Nov 29, 2023
4d075a7
Update pyiron_atomistics/sphinx/output_parser.py
skatnagallu Nov 29, 2023
a61eabf
Removed load function. Defined all variables in __init__()
skatnagallu Nov 29, 2023
cdb9a20
bug fix for _n_gk and implemented numpy version for _fillin()
skatnagallu Nov 29, 2023
a849b98
removed the _fillin static method.
skatnagallu Nov 29, 2023
c981207
removed numba import
skatnagallu Nov 29, 2023
0f62517
Format black
pyiron-runner Nov 29, 2023
9ecb56f
make a file for sphinx parsers
samwaseda Nov 30, 2023
bb32971
update path
samwaseda Nov 30, 2023
2355069
update path
samwaseda Nov 30, 2023
d6129dd
removed _fft_idx property and changed get_psi_rec() function
skatnagallu Nov 30, 2023
c98d101
Merge branch 'spx_output_parser_wavefunction' of https://github.com/p…
skatnagallu Nov 30, 2023
251b066
Merge branch 'main' into spx_output_parser_wavefunction
samwaseda Nov 30, 2023
63bbdef
Changed back to _fft_idx, and made it cached_property
skatnagallu Dec 1, 2023
4df58f0
Merge pull request #1236 from pyiron/main
jan-janssen Dec 2, 2023
c526ddf
Changed some properties to cached properties. removed _eps variable. …
skatnagallu Dec 6, 2023
6e0d5cf
Update pyiron_atomistics/sphinx/output_parser.py
samwaseda Dec 6, 2023
1090aff
Restore a line that I deleted accidentally.
samwaseda Dec 6, 2023
73894b1
add the doc string
skatnagallu Dec 6, 2023
48dd3ad
Translate indices to pythonic way.
skatnagallu Dec 6, 2023
a2e2b13
Modiefied get_psi_rec() to have an option to get compact wavefunctions
skatnagallu Dec 6, 2023
2303421
Update pyiron_atomistics/sphinx/output_parser.py
skatnagallu Dec 7, 2023
e73c0e9
Merge pull request #1250 from pyiron/spx_add_tests
skatnagallu Dec 8, 2023
f60648c
added waves.sxb for sphinx_test_waves
skatnagallu Dec 11, 2023
9963e4f
added a test for SphinxWavesReader
skatnagallu Dec 15, 2023
82e4198
added a proper waves.sxb file for test
skatnagallu Dec 18, 2023
d7ac87a
Format black
pyiron-runner Jan 23, 2024
adc140a
take absolute value before taking the mean for test_waves()
skatnagallu Jan 23, 2024
f0c59e7
Update tests/sphinx/test_parsers.py
samwaseda Jan 24, 2024
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2 changes: 1 addition & 1 deletion tests/sphinx/test_parsers.py
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Original file line number Diff line number Diff line change
Expand Up @@ -44,7 +44,7 @@ def test_waves(self):
waves_path = Path.joinpath(test_path,'static/sphinx/sphinx_test_waves')
waves = SphinxWavesReader('waves.sxb',cwd=waves_path)
self.assertTrue(waves.nk==1)
self.assertTrue(np.mean(waves.get_psi_rec(0,0,0))>0)
self.assertTrue(np.mean(np.abs(waves.get_psi_rec(0,0,0)))>0)
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if __name__ == "__main__":
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