FAIRmat-NFDI / nomad-parser-plugin-boss
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coverage: 99.162% (+0.07%) from 99.094%
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Recent builds

Builds Branch Commit Type Ran Committer Via Coverage
35441636266 82-workflow-graph Represent a BOSS run as a NOMAD workflow graph Surface the optimization as archive.workflow2: a serial chain of objective evaluations (eval_1 -> ... -> eval_N) ending in the predicted global minimum, with edges drawn by shared section identity (a... Pull #92 ndaelman-hu github
99.16
35441633359 78-convergence-figure Add BOSS hyperparameters figure (kernel variance + lengthscales) Surface BOSS' plot_hyperparameters as a second diagnostic: the GP kernel variance and the per-parameter lengthscales versus iteration, read from res['model_params']. Two-panel Plotl... Pull #91 ndaelman-hu github
99.09
35441637540 parameter-geometry-metrics Type BOSS parameters as molecular internal coordinates Add GeometricParameter (bond/angle/dihedral + atom indices) and a structure_file reference so each optimized parameter can carry its geometric meaning — the data a structure viewer needs to h... Pull #93 ndaelman-hu github
99.16
35441616512 81-inherit-bayesian-optimization Fix CI: resolve nomad-bayesian-optimization and its temporalio import The nomad-bayesian-optimization dependency is not published to any package index, so pip could not resolve it in CI. Install it from git before the plugin in both the test and ... Pull #90 ndaelman-hu github
99.01
35204310703 79-slice-name-labels Label parameter-space slices by parameter combination Give ParameterSpaceSlice a `name` quantity, set to the `{x}_vs_{y}` group name at creation and refreshed in `refresh_h5web_labels` (so it follows ELN parameter renames and backfills on entries... Pull #80 ndaelman-hu github
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29043775792 main Migrate devcontainer ruff feature to devcontainers-extra (#76) Repoint the ruff devcontainer feature from the deprecated devcontainers-contrib to the maintained devcontainers-extra source. Devcontainer-only; supersedes #71. push web-flow github
99.01
29043589228 chore/devcontainer-ruff-extra Migrate devcontainer ruff feature to devcontainers-extra devcontainers-contrib is deprecated (the original creator deleted the account); devcontainers-extra is the maintained community successor. Repoint the ruff feature there (:2) instead of bum... Pull #76 ndaelman-hu github
99.01
29028991462 main Migrate PES computation onto aalto-boss's Mesh API (#75) Replace the hand-rolled query-grid construction in _compute_pes with boss.pp.mesh.Mesh, the data-level API from aalto-boss's 1.14 postprocessing refactor, and bump the pin to aalto-boss>=1.... push web-flow github
99.01
29028767391 migrate-boss-mesh-api Compute mean and variance in a single predict pass evaluate_func supports multi-valued functions: passing model.predict whole (it returns (mean, variance)) evaluates both on the grid in one model.predict call, instead of the two passes the previo... Pull #75 ndaelman-hu github
99.01
29013788679 migrate-boss-mesh-api 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-l... Pull #75 ndaelman-hu github
99.01
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