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Currently, the forcefields rely on the `TrajectoryObserver` from chgnet and megnet (it looks extremely similar in both codes). This, however, means that we would need to rely on it (or a similar class…
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- [X ] I am on the [latest](https://github.com/python-poetry/poetry/releases/latest) Poetry version.
- [X ] I have searched the [issues](https://github.com/python-poetry/poetry/issues) of this re…
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Hi @ajmedford and other authors! Apologies for the slightly slow uptake on my review (https://github.com/openjournals/joss-reviews/issues/5035) -- I have now been able to install the package and try t…
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### Issue description
In light of the changes to the LAMMPS input file format, I adapted my scripts to produce the correct potential files and changed the input coefficients to the new format, i.e.…
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## Goal
* Implement a function template that calls a kernel on each particle, providing a list of neighboring particles
* To be used, e.g., for ML potentials, which calculate a descriptor based on…
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- [X] I have searched to see if a similar issue already exists.
First of all migrating to a [ASGI](https://asgi.readthedocs.io/en/latest/) framework has unlocked many potentials and improved perfor…
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Here is a set of benchmarks using A100, V100, and T4 GPUs from AWS, and including results for 1, 2, 4 and 8 GPUs:
https://gist.github.com/aizvorski/d506677cee5282ba696872ab8f225329
This is using…
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response_time: 9.751 s
Traceback (most recent call last):
File "F:\chatpaper\chatpapernew\ChatPaper-main\chat_paper.py", line 468, in
main(args=args)
File "F:\chatpaper\chatpapernew\ChatP…
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Brian Mckenna criticised current spec. He proposes to use FP approach to achieve much better modularity.
Suggest to read it, really good ideas with just three changes.
http://brianmckenna.org/blog/c…
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Would it be possible to let vaspInteractive pass through the keywords needed for MLFF. I think it they just need to be passed on to the INCAR.
In my case those are
ml_lmlff = True
ml_istart …