Autogenerated LAMMPS File checks. #49
Description
Related to PR #48. Although I've added tests to check values and make sure the Python functions pass, it would be helpful to have a bit of human beta-testing. You won't be able to check off boxes in my own comment, so if you work on this, you'll want to copy/paste the checklist into your own comment.
- Use Ghastly to auto-generate LAMMPS files for both filling the core and running recirculation.
- Verify the input files are correct:
- Proofread auto-generated files against the templates and LAMMPS simulations that are known to work
- Run the auto-generated files in LAMMPS. Create issues for errors as they pop up, even if you can immediately fix the issue. If you find the solution, post a comment explaining the fix inside that issue. (Note: you can make sub-issues for this issue, even though it is a sub-issue itself)
- Review the output visually (in Paraview) and numerically (i.e., checking the number of atoms to make sure they aren't being lost). As above, if something seems wrong, create an issue describing the error with images/data, as needed.
This is pretty involved, so feel free to work in the office and ask for help, especially if you'd like me to sanity check the vessel's geometry before you start.
Once you've completed the second bullet's sub-items, those that ran the beta-testing above can collaborate on a PR to Ghastly that makes whatever fixes are needed.