No module named 'spglib' in EX33

STEVEN BAKSA

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Aug 18, 2021, 4:31:50 PM8/18/21

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Dear USPEX users,

I am trying to run the USPEX 10.4.1 software fore example 33, but I receive the following error message after the first generation:

ModuleNotFoundError: No module named 'spglib'

Command executed: python3 -W ignore {directory}/spacegroup.py structure.json

Error in anasym_stokes (line 55)

Error in WriteIndividualOutput_300 (line 21)

Error in ReadJobs (line 105)

Error in LocalRelaxation (line 52)

Error in EA_300 (line 13)

Error in Start (line 52)

Error in USPEX (line 39)

MATLAB:python:ExecutionError

After looking through the forums, I have tried different versions of python (3.5.4 and 3.8.5) and spglib (1.10.3), but I still receive the same error. If anyone can help me troublshoot and resolve this issue, that would be much appreciated!

I should also note that I am using a conda environment, if that helps.

Dmitry Volkov

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Aug 19, 2021, 3:32:59 AM8/19/21

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Dear Steven,

The following error is for sure comes from your python environment. I suspect that Conda is not visible for the USPEX working folder in your particular case, or it's not set as the default python interpreter. I suggest trying to disable conda for this particular operation and install all the dependencies using standard package manager pip/pip3.

Also before running please ensure which python is used in your working folder just issue which python. Afterward please check if all the requirements are satisfied via pip list.

I hope it will help,

Good luck and best wishes!

STEVEN BAKSA

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Aug 19, 2021, 9:24:16 AM8/19/21

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Hello,

Thanks for the feedback! I wanted to follow up about the USPEX working folder as it relates to the default python interpreter. For clarification, how would I check the version of python that is used in the interpreter for the USPEX software?

Ziqi Cui

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Nov 12, 2022, 9:45:39 AM11/12/22

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Hi,

Have you figured this out? I met with the same issue now.

Ricardo Oliveira

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Nov 30, 2022, 4:27:03 PM11/30/22

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Hi!

I solved this problem by creating a "Virtual Environment" with anaconda3. After that, I installed locally all python libraries (with pip3) which USPEX needs, such as "spglib". Before running USPEX, it will be necessary to load your "virtual environment". If you are using a "slurm queue system", it will be also necessary to load python3 (or similar, python3.8 in my case) and anaconda (anaconda3 in my case). Moreover, it will be necessary to load your "virtual environment" before the job submission.