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globus-labs / mof-generation-at-scale / 14148273487
48%

Build:
DEFAULT BRANCH: main
Ran 29 Mar 2025 06:31PM UTC
Jobs 1
Files 75
Run time 1min
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29 Mar 2025 06:22PM UTC coverage: 39.449% (+0.3%) from 39.138%
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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

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

New Missed Lines in Diff

Lines Coverage ∆ File
1
85.71
mofa/simulation/interfaces.py
22
75.63
-6.0% mofa/simulation/mace.py

Uncovered Existing Lines

Lines Coverage ∆ File
1
80.94
-0.17% mofa/simulation/cif2lammps/UFF4MOF_construction.py
Jobs
ID Job ID Ran Files Coverage
1 14148273487.1 29 Mar 2025 06:31PM UTC 75
39.45
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Source Files on build 14148273487
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  • Changed 6
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  • Coverage Changed 6
Coverage ∆ File Lines Relevant Covered Missed Hits/Line
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