Update examples for signac 2.0 #62
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…etails. Fatal Error Cannot find position restraint file restraint.gro (option -r).
…rostat, which raises fatal warnings.
…ilter, due to a bug in signac-flow 0.25.0. Fixed upstream already.
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bdice
requested review from
kidrahahjo and
iblanco11981870
and removed request for
a team
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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 |
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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. |
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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.