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SMTG-Bham / ShakeNBreak

Defect structure-searching employing chemically-guided bond distortions
https://shakenbreak.readthedocs.io
MIT License
79 stars 17 forks source link

`snb-run -h` in fresh conda install gives ImportError #69

Closed lucydot closed 6 months ago

lucydot commented 6 months ago

Hello,

Using ShakeNBreak for the first time - it's great!

I've just installed on my HPC using conda (conda install --channel conda-forge shakenbreak) in a fresh conda environment.

Running snb-run -h gives the error cannot import name _format_defect_name from doped.utils.plotting'.

I fixed it easy enough by removing the leading underscore from _format_defect_name where it occurs in cli.py, plotting.py and energy_lowering_distortions.py, and can see that your main branch also has these changes.

So I think a new conda release might fix this for other people? Just flagging up. Thanks!

kavanase commented 6 months ago

Hi @lucydot, thanks very much for flagging this! Yes I realise our latest conda release is 3.3.0, but pip / GitHub is 3.3.1. Sorry for the hassle with this, and thanks very much for the comprehensive info! 😃 Will fix asap

kavanase commented 6 months ago

Just fyi, now updated to have 3.3.1 as the latest conda release, thanks again Lucy! https://anaconda.org/conda-forge/shakenbreak/files