globus-labs / mof-generation-at-scale / 13856794655

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Update environments and run scripts for Polaris (#159)

* Rebuild the environment file for polaris

* Add a specific documentation page for polaris

Collapse all of the LAMMPS and CP2K builds into a single file.

* Deduplicate build instructions

* Add CP2K run instructions

* Build without SIRIUS support

We don't use it anyway

* Update component tests for new env

* Move back to colmena 0.6, install redis

* Fix bug in sorting between generate, process tasks

* Update Parsl config to rely on MPS

Thanks, @cms21

* Remove colmena from the logging

6 of 10 new or added lines in 3 files covered. (60.0%)

3469 of 8877 relevant lines covered (39.08%)

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