Development

Use when the user asks about density of states (DOS), projected DOS (PDOS), d-band center, spin-resolved DOS, or electronic structure analysis from completed DFT calculations.

Generate and manage DFTB+ calculations. Use when the user requests DFTB+, tight-binding DFT, SCC-DFTB, or needs fast approximate DFT for large systems or MD.

Run DeePMD-kit inference to predict energies, forces, and stresses using a trained DP model. Also covers model evaluation and testing.

CP2K single point energy calculation. Uses GTH pseudopotentials, Gaussian-plane-wave (GPW) method, and DZVP basis sets for periodic DFT.

CP2K geometry optimization. Handles bulk, slab, and molecular systems with GPW method. Efficient for large systems (200+ atoms).

Use when the user asks to test ENCUT convergence, k-point convergence, or any parameter sweep to determine converged computational settings.

Use when the user asks about CO2 reduction reaction (CO2RR), CO2 electroreduction intermediates, Faradaic efficiency, or selectivity toward CO, methanol, methane, formic acid, etc.

Use when the user asks about Bader charge analysis, charge transfer, oxidation states from DFT, or electron density partitioning.

Use when the user asks for adsorption energy, binding energy, or wants to compare how strongly a molecule binds to a surface.

Generate and manage ABINIT DFT calculations. Use when the user requests ABINIT, or needs DFPT phonons, GW calculations, or BSE optical spectra.

Recover from stale RFDB nodes that survive `commit_batch` cleanup despite having their `file` field listed in `changed_files`. Use when: (1) re-running an enricher/orchestrator step but old data with the same file field stays in the graph, (2) `commit_batch(changed_files=[X], ...)` reports success but a query later still returns nodes with `file = X`, (3) you re-pointed structural nodes (e.g., DIRECTORY/FILE) from a synthetic file path to real file paths and the old synthetic-path nodes won't...

Fix silent failures when parsing Grafema semantic IDs that are in URI format instead of legacy arrow format. Use when: (1) code splits semantic IDs by "->" but gets the whole string back because IDs are grafema:// URIs, (2) file path extraction from semantic IDs returns empty or wrong values, (3) derived edges (DEPENDS_ON, etc.) produce 0 results despite source edges existing, (4) any code that processes semantic IDs after the analysis pipeline's to_uri_format() has run. The grafema:// URI fo...

Fix node query issues in Grafema tests when nodes have numeric IDs instead of human-readable IDs, or when `type` field is undefined. Use when: (1) queryNodes returns nodes with numeric IDs like "52710336597754872375318185843222727675" instead of semantic IDs like "net:request#__network__", (2) node.type is undefined but node.nodeType has a value, (3) metadata is a JSON string instead of parsed object, (4) tests fail with "Cannot read property 'length' of undefined" after queryNodes. Covers RF...

How to write a Grafema batch-mode plugin that reads the graph and filesystem, then writes new edges/nodes directly to RFDB. Use when: (1) need to add project-specific edges that generic analyzers can't produce, (2) need to read config files (JSON/YAML) and trace values into code, (3) implementing framework-specific resolvers (Django settings, Express routes, pipeline configs). Covers: grafema.config.yaml plugin config, RFDB field naming (src/dst NOT source/target), addEdges/addNodes API, RFDB...

Cyclical dogfooding loop: test AI-AGENT-STORIES.md against the live graph, discover new stories, analyze gaps, fix root causes, re-test, write report. Use when: (1) user says "/gap-loop", (2) periodic dogfooding session, (3) after a release or major feature to re-validate stories, (4) before sprint planning to prioritize product gaps.

Systematic methodology for achieving 100% backward dataflow reachability in a new language. Create gauntlet fixture, write trace, diagnose gaps, fix analyzer/algorithm, iterate to 100%. Language-agnostic process. Use when: (1) adding a new language to Grafema, (2) auditing dataflow coverage for existing language, (3) user says "/dataflow-gauntlet".

Fix Playwright automation failures against code-server (VS Code in browser). Use when: (1) trust dialog blocks all clicks — "monaco-dialog-modal-block intercepts pointer events", (2) button:has-text() finds wrong buttons behind modal dialog, (3) keyboard shortcuts don't work — Meta vs Control inconsistency, (4) VS Code extension activity bar icon not found by aria-label, (5) panels show placeholder text despite extension being "Connected". Covers trust dialog dismissal, keyboard shortcut hybr...

Imports a pedestrian into CARLA on UE 5.8 as a spawnable, animating walker — imports the skinned FBX bound to CARLA's shared pedestrian skeleton, duplicates a donor walker blueprint and repoints it at the new mesh, and registers it in WalkerParameters.json as walker.pedestrian.<id>. Can also export a shipped walker to FBX, which is how you obtain a rig-conforming mesh to start from. Use when the user asks to "import a walker/pedestrian", "add a custom character", "clone a walker", or has a wa...

Imports FBX meshes into CARLA on UE 5.8 as spawnable props — drives the editor headlessly to import the mesh, derives the prop size from its measured bounds, and registers it in PropParameters.json so it appears in the blueprint library as static.prop.<name>. Handles the FBX unit-scale problem, verifies the result against a running server, and can revert cleanly. Use when the user asks to "import a prop", "add a custom mesh/object to CARLA", "make my model spawnable", or a prop imports but ne...

Create, migrate, improve, or debug detailed vehicle assets for CARLA using Blender and Unreal, including reference-based geometry, materials, wheels, physics, lights, and runtime validation. Use for vehicle asset authoring rather than ordinary traffic spawning or map decoration.

Builds CARLA on Unreal Engine 5.8 from the ue58-dev branch using its CMake build system — configure a preset, then build the carla-unreal / carla-unreal-editor / carla-python-api-install / launch targets — with ROS 2, DLSS, RSS and cook-scope options, and the engine-side build of the CarlaUnreal UE 5.8 fork. There is no Makefile and no Util/BuildTools in this tree, so every UE4 `make` recipe is invalid here. Use when the user asks to "build CARLA UE5", "build ue58-dev", "compile CARLA with cm...

Imports an FBX vehicle into a CARLA source build as a spawnable vehicle.<make>.<model> — checks the FBX carries CARLA's 4-wheel bone rig, imports the mesh, then assembles the vehicle through CarlaTools' VehicleAuthoringLibrary (physics asset with kinematic wheel bodies, retargeted anim blueprint, four configured wheel blueprints, the vehicle blueprint), registers it in VehicleFactory through CARLA's own add_vehicle_to_vehicle_factory.py, and verifies it spawns, drives and steers. Use when the...

Installs CARLA's ScenarioRunner (the official scenario engine) and picks the branch that matches the CARLA in use — master for 0.9.14-0.9.16 (UE4), ue5-master for 0.10.0 (UE5), leaderboard-1.0/2.0/2.1 when driving the Leaderboard. Clones or checks out the branch, installs requirements, wires PYTHONPATH (including the `agents` package the carla wheel does not ship), and verifies the import. Use when the user asks to "install scenario runner", "set up SR", "run CARLA scenarios", "use OpenSCENAR...

Runs Scenic probabilistic scenarios against a running CARLA server with the `scenic FILE --simulate --2d` CLI — the carlaChallenge1-10 traffic scenarios shipped by ScenarioRunner (`model srunner.scenic.models.model`) and by Scenic itself (`model scenic.simulators.carla.model`) — bounding the run, sampling scenes headlessly first to tell a map problem from a syntax problem, and restoring the world afterwards. Use when the user asks to "run a Scenic scenario", "run carlaChallenge", "test a .sce...