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Hi Oliver, if they have migrated to Python 3.7, then you should also download the latest Miniconda (instead of v4.5.4). I will test this later this week and update this notebook. Thanks for the report!
Hello Jaime,
Thank you for your reply!
I have tried again using Anaconda2, and it works!
!wget -c https://repo.anaconda.com/archive/Anaconda2-2019.03-Linux-x86_64.sh
!bash ./Anaconda2-2019.03-Linux-x86_64.sh -b -f -p /usr/local
!conda install -y --prefix /usr/local -c omnia/label/cuda100 -c conda-forge openmm
import sys
sys.path.append('/usr/local/lib/python2.7/site-packages/')
import simtk.testInstallation
simtk.testInstallation.main()
Still, it would be really helpful if you could get it work on Python3 (as OpenMM recommended on their website). I haven't seen any error or issue using Python2 yet.
Sorry I forgot to mention that we have to change the runtime type to Python2 and of course with GPU before get started.
Hi Oliver, a year later, I found out what was happening: the conda
solver sneakily updates python
, which creates all sorts of problems. Make sure to add python=3.6
to the list of packages passed to conda install
and it should work ok!
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.
Hi Oliver, if they have migrated to Python 3.7, then you should also download the latest Miniconda (instead of v4.5.4). I will test this later this week and update this notebook. Thanks for the report!