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mdacli broken since 0.1.20 #109

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hejamu opened this issue Feb 20, 2023 · 0 comments · Fixed by #108
Closed

mdacli broken since 0.1.20 #109

hejamu opened this issue Feb 20, 2023 · 0 comments · Fixed by #108

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@hejamu
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hejamu commented Feb 20, 2023

Trying to run mdacli>=0.1.20 results in

(base) hjaeger@argali:/work/hjaeger/spce_water$ maicos densityplanar -s run.tpr -f run.xtc -atomgroups 'resname SOL'
Logging to file is disabled.
Gromacs version   : b'VERSION 2022-beta1-dev-20211122-4f4b9e4b19-unknown'
tpx version       : 127
tpx generation    : 28
tpx precision     : 4
tpx file_tag      : b'release'
tpx natoms        : 7500
tpx ngtc          : 1
tpx fep_state     : 0
tpx lambda        : 0.0
Error: run() got an unexpected keyword argument 'num_threads'

since the newly introduced -nt argument gets passed to the run function of the analysis class.

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