globus-labs / mof-generation-at-scale / 15680980069

48%

Build Type

push

github

Committed by web-flow

Commit Message

Update Aurora configurations to use new config, PWDFT (#210)

* Switch to using a config file

* Updates to PWDFT execution on Aurora

Problems with Alvaro's binaries and directory permissions

* Bug fix: don't change directory until try/except block

* Bug fix: don't change dirs twice

* Update to lammps built with 2025 frameworks

* Flake8 fix

* Turn off cell relaxation, not supported by PWDFT

* Actually use the hostfiles, make them up to 9999

* Copy cube files to out dir on exit

* Make new directories, surface bad masking value

* Add script for running training test on Aurora

Run Details

8 of 13 new or added lines in 6 files covered. (61.54%)

1 existing line in 1 file now uncovered.

4578 of 9528 relevant lines covered (48.05%)

0.48 hits per line