Update examples for signac 2.0

glotzerlab / signac-examples

Examples for the signac framework.

https://signac.io/

BSD 3-Clause "New" or "Revised" License

14 stars 8 forks source link

Update examples for signac 2.0 #62

Closed bdice closed 1 year ago

bdice commented 1 year ago

This PR updates all the example projects for signac 2.0. I was not able to make all the examples run: I skipped running the examples with complex simulation engines such as HOOMD, GROMACS, or Quantum Espresso. Please read the commit messages for examples of the errors I found while attempting to run those. The examples with simulation engines likely need to be maintained by someone else or put into an archive.

review-notebook-app[bot] commented 1 year ago

Check out this pull request on

See visual diffs & provide feedback on Jupyter Notebooks.

Powered by ReviewNB

cbkerr commented 1 year ago

CircleCI tests are getting stuck on the installation of conda. I ran both sets of tests locally and fixed a few more errors due to signac migration but now this is ready to merge

bdice commented 1 year ago

Thanks @cbkerr. I'm going to go ahead and merge this -- conda is throwing error code 137, which means it's being killed due to high memory usage. That's annoying but I don't have a great explanation. I'll probably try to move it to GitHub Actions and use a mambaforge Docker image when I have some time.