Make the espresso calculator compatible with the Parsl environment variables #2076
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This was referenced May 31, 2024
Andrew-S-Rosen
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Jun 3, 2024
## Summary of Changes Attempt to solve #2076 If the user provides `parsl_resource_specification` then it takes precedence in the command prefix. This should also be done for ONETEP, VASP, ... but I don't know how happy you are with this whole concept. Small reminder about why we care about that: This allow Parsl user to use any kind of launcher, mainly mpirun ### Requirements - Your PR should be focused on a [single feature addition or bugfix](https://docs.github.com/en/pull-requests/collaborating-with-pull-requests/getting-started/best-practices-for-pull-requests#write-small-prs). - Your PR should have relevant, comprehensive [unit tests](https://quantum-accelerators.github.io/quacc/dev/contributing.html#unit-tests). - Your PR should be on a custom branch and _not_ be named `main`. ### Notes - Before contributing for the first time, read the ["Guidelines" section](https://quantum-accelerators.github.io/quacc/dev/contributing.html#guidelines). - If you are an external contributor, you will see a comment from [@buildbot-princeton](https://github.com/buildbot-princeton). This is solely for the maintainers. - When your code is ready for review, ping one of the [active maintainers](https://quantum-accelerators.github.io/quacc/about/contributors.html#active-maintainers). --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Andrew S. Rosen <asrosen93@gmail.com>
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What new feature would you like to see?
This requires https://gitlab.com/ase/ase/-/merge_requests/3343/diffs
We should be able to automatically build the command to run based on the Parsl environment variables if
parsl_resource_specificationis passed.In fact, Parsl does it for us and this should be as simple as
command = f"{os.environ["PARSL_MPI_PREFIX"]}{self._bin_path}"Maybe more fiddling will be required to be compatible with OpenMP.The text was updated successfully, but these errors were encountered: