zerothi / sisl

Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
https://zerothi.github.io/sisl
Mozilla Public License 2.0
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pytest fails for `fe.fdf` #524

Closed tfrederiksen closed 1 year ago

tfrederiksen commented 1 year ago

I was just running pytest after installing the very recent sisl '0.13.0rc3.dev40+g1198ada5' and got this error:

`sisl/io/siesta/tests/test_fdf.py::test_fdf_fe_basis FAILED`
...
    def test_fdf_fe_basis(sisl_files):
        geom = fdfSileSiesta(sisl_files(_dir, 'fe.fdf')).read_geometry()
>       assert geom.no == 15
E       assert 1 == 15
E         +1
E         -15

../../.local/lib/python3.10/site-packages/sisl/io/siesta/tests/test_fdf.py:406: AssertionError

It appears to me that some output regarding number of orbitals is missing in sisl-files.

zerothi commented 1 year ago

thanks for this, I'll have a look.

zerothi commented 1 year ago

thanks for this, fixed!