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aiidaplugins / aiida-lammps

LAMMPS plugin for AiiDA
https://aiida-lammps.readthedocs.io
MIT License
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LammpsPotential: adapt for using Nequip potentials #118

Open bastonero opened 5 months ago

bastonero commented 5 months ago

The current implementation cannot exploit other potentials, such as neural network potentials, in this case, coming from Nequip architecture. The implementation now is extended to be able to use this ML family of potentials.

bastonero commented 5 months ago

Hi, I wanted to implement these modifications to be able to run LAMMPS using NN-ML from Nequip architectures. They are still to refine, so happy to have your feedbacks.

codecov[bot] commented 5 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 85.44%. Comparing base (6611b2a) to head (ffb555e).

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #118 +/- ## ======================================= Coverage 85.43% 85.44% ======================================= Files 19 19 Lines 1614 1615 +1 ======================================= + Hits 1379 1380 +1 Misses 235 235 ``` | [Flag](https://app.codecov.io/gh/aiidaplugins/aiida-lammps/pull/118/flags?src=pr&el=flags&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=aiidaplugins) | Coverage Δ | | |---|---|---| | [pytests](https://app.codecov.io/gh/aiidaplugins/aiida-lammps/pull/118/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=aiidaplugins) | `85.44% <100.00%> (+<0.01%)` | :arrow_up: | Flags with carried forward coverage won't be shown. [Click here](https://docs.codecov.io/docs/carryforward-flags?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=aiidaplugins#carryforward-flags-in-the-pull-request-comment) to find out more.

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JPchico commented 5 months ago

Hi @bastonero nice to have your inputs, I left a couple of messages in your code about some changes that I do not fully understand why they are necessary,

JPchico commented 5 months ago

I notice also that the tests are failing and this seems to be a general issue after the release, I've been very busy the last weeks, but I will try to look into this.

JPchico commented 4 months ago

Hi @bastonero I have made a new release which should take care of the failing tests. Feel free to try it out.