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FAIRmat-NFDI / nomad-simulations
87%
develop: 87%

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Repo Added 02 Jan 2026 09:31AM UTC
Token NlHfzWOWVbn6VpwLJzAj4wHjNVcmQ4tGZ regen
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09 Sep 2026 03:37PM UTC coverage: 87.351%. Remained the same
34371454547

Pull #476

github

ndaelman-hu
Add copilot instructions for maintaining the runschema mapping

Document the format and maintenance recipe for docs/reference/runschema_mapping.md so the
runschema -> nomad-simulations mapping is kept in sync as schema classes change (Mapped/Partial/
Unmapped semantics, per-section coverage, both-sides self-check against runschema and
nomad-simulations sources).
Pull Request #476: Add runschema → nomad-simulations schema mapping reference

10393 of 11898 relevant lines covered (87.35%)

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Recent builds

Builds Branch Commit Type Ran Committer Via Coverage
34371454547 feat/runschema-mapping Add copilot instructions for maintaining the runschema mapping Document the format and maintenance recipe for docs/reference/runschema_mapping.md so the runschema -> nomad-simulations mapping is kept in sync as schema classes change (Mapped/Parti... Pull #476 09 Sep 2026 03:38PM UTC ndaelman-hu github
87.35
34370231716 feat/runschema-mapping Add copilot instructions for maintaining the runschema mapping Document the format and maintenance recipe for docs/reference/runschema_mapping.md so the runschema -> nomad-simulations mapping is kept in sync as schema classes change (Mapped/Parti... Pull #476 09 Sep 2026 03:27PM UTC ndaelman-hu github
87.35
34365965882 feat/runschema-mapping Add runschema → nomad-simulations schema mapping reference Add docs/reference/runschema_mapping.md: an attribute-level mapping of the legacy runschema (Run/System/Method/Calculation) onto the modern nomad-simulations schema (Simulation → Program/... Pull #476 09 Sep 2026 02:48PM UTC ndaelman-hu github
87.35
34365841876 feat/runschema-mapping Add runschema → nomad-simulations schema mapping reference Add docs/reference/runschema_mapping.md: an attribute-level mapping of the legacy runschema (Run/System/Method/Calculation) onto the modern nomad-simulations schema (Simulation → Program/... push 09 Sep 2026 02:47PM UTC ndaelman-hu github
87.35
33475339032 develop Make MO occupation tolerances configurable plugin parameters (#473) Expose `MolecularOrbitals` occupation tolerances as plugin config parameters, so occupations from approximate methods (e.g. MP2/CC natural orbitals) that fall slightly outside `[... push 01 Sep 2026 05:54AM UTC web-flow github
87.35
33394603127 fix/occupations-soft-log Address review: non-negative config tolerances + cutoff-boundary test Add `ge=0.0` to `mo_occupation_cutoff`/`mo_occupation_slack` so a negative misconfiguration is rejected at config-load: a negative slack would otherwise crash schema import via... Pull #473 31 Aug 2026 01:01PM UTC ndaelman-hu github
87.35
33392973303 fix/occupations-soft-log Make MO occupation tolerances configurable plugin parameters Add two `MolecularOrbitals`-scoped fields to `NOMADSimulationsEntryPoint`: `mo_occupation_cutoff` (default 1e-6, frontier HOMO/LUMO occupancy cutoff) and `mo_occupation_slack` (default ... Pull #473 31 Aug 2026 12:42PM UTC ndaelman-hu github
87.35
33267126676 fix/occupations-soft-log Migrate `MolecularOrbitals.occupations` to the interval slack/log API Replace the baked-slack `Bound` string workaround with the clean `Bound('[0,2]', slack=_OCCUPATION_TOL, on_violation='log')` API now available on the datatype. Out-of-slack occ... push 29 Aug 2026 06:02PM UTC ndaelman-hu github
87.34
33259623493 develop Retype `Mesh.points` to `float64` (closes #469) push 29 Aug 2026 03:13PM UTC web-flow github
87.34
33082751427 develop Add slack, configurable violation handling, and clamping to bounded data types `Bound` gains `slack`, `on_violation` (`raise`/`log`), and `clamp`, all defaulting to current behavior. Bounded types now serialize as `type_kind='custom'` so they rou... push 27 Aug 2026 02:33PM UTC web-flow github
87.34
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