Comments (3)
whitead
commented on July 21, 2024
Feel free to split this across multiple milestones. Especially the timing tests. You can see examples of tests in hoomd-blue/test
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RainierBarrett
commented on July 21, 2024
We can run pytest --cov=hoomd-tf/htf hoomd-tf/htf/test-py to get code coverage reported, and for timing information, we can run benchmark_xla.py. Despite its name, it can be used to benchmark with and without use of XLA, and records execution timesteps per second in a file when it's finished.
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whitead
commented on July 21, 2024
Closing it for now
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Related Issues (20)
- Wrap bond distances when computing molecular properties HOT 1
- Error in notebook 08. N-Body Neural Force Fields
- MDAnalysis nlists seem to be asymmetric HOT 1
- Apply molecular features to multiple molecules
- Bluehive instructions incorrect HOT 1
- Release 2.3 HOT 1
- CG Learning Model Runs Very Slowly HOT 11
- Add mapped nlist
- Documentation links are broken HOT 1
- Docs are failing HOT 5
- Port to JAX? HOT 1
- RBF only takes ints HOT 1
- CGGraph Code
- Automatic force computation for system of many particle types HOT 13
- Expand documentation of multiple-types
- Simulations using automatic forces slower than expected? HOT 2
- mapping_fxn has no access to HOOMD box HOT 5
- Move benchmarks to this (?)
- Revisit conda feedstocks for TF
- Get colab working, maybe with nlgview
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