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Changelog

This file records product-level changes after Dirac became a distinct application. The repository inherited mol* history and currently has no reliable release-tag series; package.json is the package version authority and Git is the detailed change ledger.

Unreleased

Product surfaces

  • Added the independently built Motif Workbench, with shared navigation between the focused FEP and Field instruments without replacing Dirac Workspace.
  • Published product screenshots and an explicit development-surface boundary for Dirac Workspace (:1360) and Motif Workbench (:1370).
  • Added recoverable FEP campaign preparation, exact pose/mapping review, scientific generation binding and governed OpenFE run qualification.
  • Added linked parent/proposal field comparison across 2D, 3D, receptor-pocket, MEP and MLP views.

Application platform

  • Established one canonical domain vocabulary, semantic Command registry and generated Python/TypeScript contracts.
  • Added a transport-neutral dispatcher and one Method invocation path shared by HTTP, Python SDK, CLI, MCP and the browser.
  • Added durable Jobs, content-addressed Artifacts, provenance, command observations, attention and method-current caches in PostgreSQL.
  • Added local, process, GPU and Kubernetes/Kueue execution adapters with fenced attempt, lease, retry and completion semantics.

Product operating model

  • Made Program the durable root for objectives, hypotheses, compounds, portfolios, decisions, work packages/items, evidence and lineage.
  • Added an 8-Workspace / 30-View AppShell with one ScientificContextStore and one persistent mol* SceneService.
  • Connected Program, molecular design, structure, campaign, synthesis, experiment, knowledge and compute projections without presenting the remaining shells as shipped scientific capability.
  • Added typed HCI contracts for context, actions, work graphs, handoffs and projection truthfulness.

Scientific workflows

  • Integrated RDKit-JS chemistry, 2D/3D ligand synchronization, properties, pharmacophores, field wells, surface MEP, torsion and explicit evidence boundaries.
  • Added Motif contracts and implementations for dataset snapshots, model training and calibration, proposal generation, ranking, structure work, MD, RBFE, OpenFE and governed closed-loop execution.
  • Preserved scientific runtime identity, units, refusal conditions and artifacts through the same Job/provenance path.

Operations and verification

  • Standardized the current local topology on Dirac Workspace :1360, Motif Workbench :1370, unified application service :8901, and read-only operations :1355; the standalone :8902 service is retired.
  • Added source-derived architecture-twin generation and drift checks.
  • Added gates for types, production builds, design invariants, documentation facts, contracts, migrations, portability, layering, physics protections, security and architecture coherence.
  • Added a remote fail-closed security profile while retaining the explicitly unauthenticated local/LAN development profile.
  • Added tenant-scoped Job idempotency, durable dispatch recovery and fenced terminal publication for long campaign preparation and execution workflows.
  • Reworked repository metadata around product workflows, explicit architecture boundaries, source-derived status, contribution guidance, private security reporting and third-party attribution.

Initial Dirac application — 2026-08-10

  • Forked the application surface from mol* while preserving upstream engine history.
  • Added the first integrated molecular workbench with RDKit-JS chemistry perception, ligand depiction, pharmacophore overlays and the initial Fields backend.
  • Adopted the single-tree main development model and Dirac visual identity.