globus-labs / mof-generation-at-scale / 8582419022

48%

Build Type

push

github

Committed by web-flow

Commit Message

Add DFT into Workflow (#99)

* Store model version

* Separate sim workers between cp2k and lammps

* First attempt at CP2K in workflow

* Trigger new CP2K even on failures

* Update path to cp2k, launch Parsl earlier

* Bug fixes: store rundir, cp2k nodes are separate

* Make parsl config earlier, store ran MOFs

* Use abs path, pin CP2K to cp2k workers

* Make sure cp2k node count is a multiple of nodes per cp2k

* Add ProxyStore

Fixes #78

* Fix typo: rank -> ran

* Send ProxyStore along with DiffLinker inf method

* Reintroduce Xiaoli's configuration

* Remember to register the store

* Fix deserialization, add missing space

* Add OT into the CP2K config file, pause on failure

Fixes #95

* Use the last step in the UFF as input to CP2K

* Flake8 fix

Run Details

88 of 103 new or added lines in 3 files covered. (85.44%)

27 existing lines in 2 files now uncovered.

4131 of 9977 relevant lines covered (41.41%)

0.41 hits per line