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feat: add orb-models support to mlp recipes #2574

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merged 16 commits into from
Dec 23, 2024

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mamunm
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@mamunm mamunm commented Dec 19, 2024

Summary of Changes

Added orb-models to the MLP recipes based on issue #2429.

Key changes include:

  1. Added orb-models implementation to mlp recipes
  2. Created unit tests to validate orb-models functionality
  3. Ensured compatibility with existing MLP workflows

Requirements

-[X] My PR is focused on a single feature addition [#2429 ].
-[X] My PR has relevant, comprehensive unit tests.
-[X] My PR is on a custom branch (feature/orbnet-models).

Note to the reviewer:

  1. orb-models outputs are somewhat more stochastic than other tests, so I used a rel flag to limit the accuracy of the pytest comparison. I set it to 1e-4 after some failed checks.

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Can one of the admins verify this patch?

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codecov bot commented Dec 19, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 97.33%. Comparing base (d771f5f) to head (af4bf51).
Report is 2 commits behind head on main.

Additional details and impacted files
@@           Coverage Diff           @@
##             main    #2574   +/-   ##
=======================================
  Coverage   97.32%   97.33%           
=======================================
  Files          85       85           
  Lines        3554     3564   +10     
=======================================
+ Hits         3459     3469   +10     
  Misses         95       95           

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@mamunm Thanks for your contribution! Some comments below.

pyproject.toml Outdated Show resolved Hide resolved
src/quacc/recipes/mlp/_base.py Outdated Show resolved Hide resolved
src/quacc/recipes/mlp/_base.py Outdated Show resolved Hide resolved
tests/requirements-mlp.txt Outdated Show resolved Hide resolved
@mamunm
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mamunm commented Dec 20, 2024

Tests in MLPS are failing because uv cannot install pynanoflann, whereas pip can. I am trying to figure out how to resolve this. It seems like uv doesn't allow installing URL dependencies, unlike pip.

@Andrew-S-Rosen
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Hmm, it should be able to I think? I do so here https://github.com/Quantum-Accelerators/quacc/pull/2384/files

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Thank you for the changes, @mamunm! This looks good to me now! Let me know when you are happy to merge.

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mamunm commented Dec 23, 2024

@Andrew-S-Rosen Thanks for the review! I am happy to merge it.

@Andrew-S-Rosen Andrew-S-Rosen merged commit 506c157 into Quantum-Accelerators:main Dec 23, 2024
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3 participants