Comments (5)
It was merged a few days ago so you should be good to go.
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Looks cool, and I am excited about the machine learning potentials.
You are correct that currently forces are stripped without checking, which is a problem:
Lines 298 to 301 in 588e463
This is fixed on the work in progress kernels
branch though:
Lines 167 to 169 in 7ea9481
Hopefully that branch should be merged soon, it contains many other improvements too. I just need to clean up the docs a bit and wait for a new Enzyme release to be tagged.
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Thanks! I will start to use the kernels
branch in the meantime to continue setting up our code, and will switch back once its merged.
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I should add that currently on GPU the units returned by the interaction should be the same as the system force units, being convertible to them isn't sufficient. This is because there was a slight performance hit of allowing the conversion, which may be fixed in future.
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Ah, good to know! Thanks
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Related Issues (20)
- Molly needs a logo! HOT 4
- testing failure with CellListMap v0.8.3 HOT 4
- Incompatibility of types -> bug HOT 2
- Symbol missing error when running documentation code HOT 1
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- System constructor cannot be found? HOT 3
- Automatic conversion to terminal N-terminal hydrogens HOT 4
- Precompilation error due to zygote.jl HOT 4
- key "HB1" not found in forcefield HOT 1
- Links in Docs are broken HOT 2
- Boltzmann Constant in LAMMPS 'real' units does not work HOT 5
- AtomsBase not properly implemented HOT 4
- GPU error with custom pairwise interactions HOT 5
- Inconsistent Units Crash Simulation HOT 5
- apply_coupling! method is not found for custom coupling function HOT 2
- Example for new MC membrane barostat HOT 12
- Dead link in force.jl HOT 1
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- `Mie` interaction gives `InexactError` due to the `convert` in constructor HOT 1
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