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refactor: Refactor MACE wrapper helper code#136

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njzjz merged 1 commit into
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refactor/mace-wrapper-helpers
Jun 22, 2026
Merged

refactor: Refactor MACE wrapper helper code#136
njzjz merged 1 commit into
masterfrom
refactor/mace-wrapper-helpers

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@njzjz

@njzjz njzjz commented Jun 22, 2026

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Summary

  • move MACE network construction, cuEquivariance setup, freeze-time conversion, and state-linking helpers into deepmd_gnn.mace_network
  • share export, DeePMD op placeholder, and observed-type stat compatibility helpers across MACE and NequIP wrappers
  • add development notes documenting wrapper module boundaries and the MACE lower-forward stages

Tests

  • ruff check deepmd_gnn docs
  • python -m compileall -q deepmd_gnn
  • pytest -q tests/test_mace_comm.py tests/test_pt_expt.py
  • pytest -q tests/test_nequip_comm.py tests/test_mace_off.py -m 'not slow'\n- pytest -q tests/test_model.py::TestMaceModel\n- commit hook: mypy, ruff, ruff format, whitespace checks\n

@njzjz njzjz changed the title Refactor MACE wrapper helper code refactor: Refactor MACE wrapper helper code Jun 22, 2026
@njzjz njzjz enabled auto-merge June 22, 2026 19:55
@codecov

codecov Bot commented Jun 22, 2026

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Codecov Report

❌ Patch coverage is 55.82822% with 72 lines in your changes missing coverage. Please review.
✅ Project coverage is 78.98%. Comparing base (9399f06) to head (6bb02b8).

Files with missing lines Patch % Lines
deepmd_gnn/mace_network.py 38.75% 49 Missing ⚠️
deepmd_gnn/stat_compat.py 56.52% 10 Missing ⚠️
deepmd_gnn/deepmd_ops.py 50.00% 4 Missing ⚠️
deepmd_gnn/export.py 90.90% 3 Missing ⚠️
deepmd_gnn/mace.py 75.00% 3 Missing ⚠️
deepmd_gnn/nequip.py 57.14% 3 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##           master     #136      +/-   ##
==========================================
+ Coverage   78.52%   78.98%   +0.45%     
==========================================
  Files          12       16       +4     
  Lines        1574     1589      +15     
==========================================
+ Hits         1236     1255      +19     
+ Misses        338      334       -4     

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@njzjz njzjz added this pull request to the merge queue Jun 22, 2026
@github-merge-queue github-merge-queue Bot removed this pull request from the merge queue due to failed status checks Jun 22, 2026
@njzjz njzjz added this pull request to the merge queue Jun 22, 2026
Merged via the queue into master with commit 19f9265 Jun 22, 2026
15 of 16 checks passed
@njzjz njzjz deleted the refactor/mace-wrapper-helpers branch June 22, 2026 21:34
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