globus-labs / mof-generation-at-scale / 14148273487

48%

Build Type

push

github

Committed by web-flow

Commit Message

Implement MD with MACE (#169)

* Switch how we store extended trajectories

Cleanup before working on MACE

* Update tests and steering logic

* Update the MACE tests to follow new data model

* Make the name for the run level configurable

* Implement MD with ASE

* Add component test for MACE MD

* Add in IPEX imports

* Record device and configuration

* Tweak MD settings for MACE, cache calculator

* Cache the model before running MD

Make the timings better

* Switch to orthorhombic NPT, tweak compressibility

* Switch to LAMMPS for MD

The NPT in ASE is too bad

* Add files for getting latest MACE

* Use LAMMPS in MACE-MD test

* Set relevant environment variables

* Add build instructions for LAMMPS

* Allow resetarting, using MACE

* Update the build instructions for LAMMPS

* Include training data in repo

* Update launch script for Aurora

* Load IPEX when loading model to avoid launching on head node

Head node has no GPUs, which kills IPEX

Run Details

88 of 111 new or added lines in 6 files covered. (79.28%)

1 existing line in 1 file now uncovered.

3539 of 8971 relevant lines covered (39.45%)

0.39 hits per line