globus-labs / mof-generation-at-scale / 14043056000

48%

Build Type

push

github

Committed by web-flow

Commit Message

Get component tests working on Aurora (#164)

* Change CP2K calls for aurora

* Specifically request the XPU version of torch

* Change how we assign affinity masks

* Remove IPEx

Seems deprecated/not necessary?

* Re-add a XPU accelerator

* Import IPEX and oneCCL if available

We'll need them for the ALCF-provided python env

* Update to use a virtual environment

* Reconfigure CP2K for Aurora

* Update for new environment

* Update for new environment, simple lammps install

* Do single GPU training for now

* Install openbabel with a wheel

* Add a README

* Add the venv script

Run Details

20 of 31 new or added lines in 4 files covered. (64.52%)

2 existing lines in 2 files now uncovered.

3479 of 8889 relevant lines covered (39.14%)

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