FHI-AIMS: ValueError

[MariaEstRo]

Hello. Running effmass with FHI-AIMS (version 200112.2) outputs is giving me the following error:

Traceback (most recent call last):
File "/usr/bin/effmass", line 8, in
sys.exit(cli())
File "/home/esteve/.local/lib/python3.6/site-packages/effmass/cli.py", line 83, in cli
data = inputs.DataAims(pathname)
File "/home/esteve/.local/lib/python3.6/site-packages/effmass/inputs.py", line 541, in init
self.CBM = extrema._calc_CBM(occupancy, energies)
File "/home/esteve/.local/lib/python3.6/site-packages/effmass/extrema.py", line 46, in _calc_CBM
return np.amin(energy_unoccupied)
File "<array_function internals>", line 6, in amin
File "/usr/lib64/python3.6/site-packages/numpy/core/fromnumeric.py", line 2831, in amin
keepdims=keepdims, initial=initial, where=where)
File "/usr/lib64/python3.6/site-packages/numpy/core/fromnumeric.py", line 85, in _wrapreduction
return reduction(axis=axis, out=out, **passkwargs)
File "/usr/lib64/python3.6/site-packages/numpy/ma/core.py", line 5701, in min
axis=axis, out=out, **kwargs).view(type(self))
File "/usr/lib64/python3.6/site-packages/numpy/core/_methods.py", line 43, in _amin
return umr_minimum(a, axis, None, out, keepdims, initial, where)
ValueError: zero-size array to reduction operation minimum which has no identity

Could you tell me how to solve this problem, please?

Thank you in advance.

[MatthiasGolomb]

Hi Maria, can you tell me whether you installed with via pip or source code? It would also be great if you could attach your in- and output files for me to recreate the error.

[MariaEstRo]

Hello. I am using effmas 2.1.0 and I installed it via pip.
I attach my inputs and outputs files.
Thank you in advance.
effmass_error.zip

[MatthiasGolomb]

I just ran your files and it worked for me, so I assume that it is related to issue #38 - the fix is pushed to the repo already, but not yet in pip it seems. Can you try to clone the repo and install from source and let me know if that works for you?

[MariaEstRo]

Hello. Cloning the repo and installing from the source worked for me.
Thank you for your help.

[MatthiasGolomb]

That's great to hear!

[lucydot]

Thanks @MatthiasGolomb for the fix and @MariaEstRo for flagging the problem up. Apologies it has taken me a little time to update the changes on PyPI, but the latest version (2.2.0) is uploaded now, so this problem should be fixed with the latest version downloaded with pip install effmass. I'm closing the issue.