29013788679
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Ran 09 Jul 2026 11:11AM UTC

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Committed 09 Jul 2026 11:06AM UTC coverage: 99.007%. First build

Build # 29013788679

Build Type

Pull #75

github

Committed by

ndaelman-hu

Commit Message

Migrate PES computation onto aalto-boss's Mesh API

Replace the hand-rolled query grid (np.meshgrid + np.tile with non-slice
dims fixed via res.select('x_glmin')) and the direct
reconstruct_model().predict() call with boss.pp.mesh.Mesh, the data-level
API added in the 1.14 postprocessing refactor:

  mesh = Mesh(res.bounds, active_dims=[i, j], grid_pts=50)
  mesh.fix_dim_preset(res, 'min', itr=iteration)   # == select('x_glmin')
  mean = mesh.evaluate_func(lambda X: model.predict(X)[0])[0]
  std  = mesh.evaluate_func(lambda X: sqrt(model.predict(X)[1]))[0]

active_dims is 0-based, removing the pp_model_slice +/-1 indexing hazard
that broke the old PPMain/build_query_points path across releases. The
generated boss.h5 is byte-identical to the previous output on
tests/data/boss.rst (fit, uncertainty, and axes all array_equal, verified
against a reference captured from aalto-boss 1.12.0).

Bump the pin to aalto-boss>=1.15.1 (adds a transitive matplotlib<3.9
constraint, satisfied by the current environment). The GPy scipy<=1.12
constraint -- and thus the downstream pymatgen<2025.10.7 pin -- is
unchanged, since it persists on the latest aalto-boss.

Pull Request Pull Request #75: Migrate PES computation onto aalto-boss's Mesh API

Coverage Stats

299 of 302 relevant lines covered (99.01%)

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ID	Job ID	Ran	Files	Coverage
1	29013788679.1	09 Jul 2026 11:11AM UTC	3	99.01	GitHub Action Run

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