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April 22, 2021 16:32
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Using OpenMMTools in Google Colab
Hi, my name is Ted. I tried running your code and encountered the following error. Would be grateful if any of you could help me figure it out. I got the error while running simtk.testInstallation.main().
Failed to import OpenMM packages; OpenMM will not work.
Make sure OpenMM is installed and the library path is set correctly.
Error message: cannot import name '_openmm' from 'simtk.openmm' (/usr/local/lib/python3.6/site-packages/simtk/openmm/init.py)
An exception has occurred, use %tb to see the full traceback.
SystemExit: 1
Hi @drcube98-mrss! Colab has changed a bit its internals but I didn't update this notebook. Take a look at my condacolab
project for a new updated workflow. You can see an example here.
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Hi Oliver, a year later, I found out what was happening: the
conda
solver sneakily updatespython
, which creates all sorts of problems. Make sure to addpython=3.6
to the list of packages passed toconda install
and it should work ok!