globus-labs / mof-generation-at-scale / 14367253199

48%

push

github

Switch to using gRASPA in workflow (#184)

* Add gRASPA path to the config objects

* Use subprocess to route output files

* Switch to using gRASPA in workflow setup

* Change the system call in the SYCL version

* Shrink run size for local

* Make the comamnd name consistent

* Do not send the calculation

* Fix the kwarg for raspa path

* Add component test for gRASPA

* Fix Aurora config, tests for MACE

* Tweak default arguments

- More training examples
- Continue LAMMPS more often
- Use longer gRASPA runs

* Energy is no longer available, model is deleted

11 of 15 new or added lines in 4 files covered. (73.33%)

3981 of 9743 relevant lines covered (40.86%)

0.41 hits per line