@delta-infra/cli 1.1.19 → 1.1.23

package/skills/delta-science/references/pubchem.md

@@ -1,128 +1,128 @@
-# PubChem reference
-
-Call this tool only through `delta-cli science invoke`. Business responses are in the top-level
-CLI `data`; read only the fields described here and do not search recursively. URLs in this file
-explain the endpoint schema and do not authorise direct HTTP access. For a basic lookup by a
-single common name, call `compound-summary` once. For multiple names, call
-`compound-batch-summary` once with a default body containing only `identifiers` and
-`namespace:"name"`; do not call health or schema first.
-
-Project results directly from `data`. Batch records are in `data.results[*]`, the original label
-is in `input`, and properties are nested under `properties`. Use this fixed SMILES fallback
-order: `CanonicalSMILES -> ConnectivitySMILES -> SMILES -> IsomericSMILES`. Do not treat PubChem
-`XLogP` and RDKit `MolLogP` as interchangeable; do not fill a `not_found` result with local
-calculations.
-
-Namespaces: `cid`, `name`, `smiles`, `inchi`, `inchikey`, `formula`.
-
-## Health
-
-Operation: `health`; no request body.
-
-## Resolve CIDs
-
-Operation: `compound-resolve-cids`.
-
-```json
-{"identifier": "aspirin", "namespace": "name", "max_records": 20}
-```
-
-`max_records`: 1-100.
-
-## Properties
-
-Operation: `compound-properties`.
-
-```json
-{
-  "identifier": "2244",
-  "namespace": "cid",
-  "properties": ["MolecularFormula", "MolecularWeight", "CanonicalSMILES", "IUPACName"]
-}
-```
-
-Allowed properties include `MolecularFormula`, `MolecularWeight`,
-`CanonicalSMILES`, `IsomericSMILES`, `SMILES`, `ConnectivitySMILES`,
-`IUPACName`, `InChI`, `InChIKey`, `XLogP`, `TPSA`, `HBondDonorCount`,
-`HBondAcceptorCount`, `RotatableBondCount`, `ExactMass`, `MonoisotopicMass`,
-`Charge`, `HeavyAtomCount`, `Complexity`, `CovalentUnitCount`,
-`DefinedAtomStereoCount`, `UndefinedAtomStereoCount`, `DefinedBondStereoCount`,
-`UndefinedBondStereoCount`, and `IsotopeAtomCount`.
-
-## Synonyms
-
-Operation: `compound-synonyms`.
-
-```json
-{"identifier": "2244", "namespace": "cid", "max_synonyms": 50}
-```
-
-`max_synonyms`: 1-500.
-
-## Summary
-
-Operation: `compound-summary`.
-
-```json
-{
-  "identifier": "aspirin",
-  "namespace": "name",
-  "properties": ["MolecularFormula", "MolecularWeight", "CanonicalSMILES", "IUPACName"],
-  "synonym_limit": 20
-}
-```
-
-`synonym_limit`: 0-100. Use this endpoint for general compound lookup because
-it resolves CID, selected properties, and synonyms in one call.
-
-Response fields include `valid`, `cid`, `properties`, `properties_raw`,
-`aliases`, `synonyms`, and `metadata`. Numeric properties are coerced to JSON
-numbers when possible. Requested SMILES aliases are filled when PubChem returns
-an equivalent key such as `ConnectivitySMILES`.
-
-## Batch Summary
-
-Operation: `compound-batch-summary`.
-
-```json
-{
-  "identifiers": ["aspirin", "ibuprofen", "caffeine"],
-  "namespace": "name",
-  "properties": ["MolecularFormula", "MolecularWeight", "CanonicalSMILES", "XLogP", "TPSA"],
-  "synonym_limit": 5
-}
-```
-
-Limits: 1-100 identifiers. The response preserves input order and includes
-per-item errors:
-
-```json
-{
-  "valid": false,
-  "namespace": "name",
-  "properties_requested": ["CanonicalSMILES"],
-  "results": [
-    {
-      "input": "aspirin",
-      "valid": true,
-      "cid": 2244,
-      "properties": {
-        "CanonicalSMILES": "CC(=O)Oc1ccccc1C(=O)O",
-        "ConnectivitySMILES": "CC(=O)Oc1ccccc1C(=O)O",
-        "_aliases": {"CanonicalSMILES": "ConnectivitySMILES"},
-        "properties_raw": {}
-      },
-      "properties_raw": {},
-      "aliases": {"CanonicalSMILES": "ConnectivitySMILES"},
-      "synonyms": []
-    },
-    {
-      "input": "bad-name",
-      "valid": false,
-      "error": "not found"
-    }
-  ],
-  "count": 2,
-  "failed_count": 1
-}
-```
+# PubChem reference
+
+Call this tool only through `delta-cli science invoke`. Business responses are in the top-level
+CLI `data`; read only the fields described here and do not search recursively. URLs in this file
+explain the endpoint schema and do not authorise direct HTTP access. For a basic lookup by a
+single common name, call `compound-summary` once. For multiple names, call
+`compound-batch-summary` once with a default body containing only `identifiers` and
+`namespace:"name"`; do not call health or schema first.
+
+Project results directly from `data`. Batch records are in `data.results[*]`, the original label
+is in `input`, and properties are nested under `properties`. Use this fixed SMILES fallback
+order: `CanonicalSMILES -> ConnectivitySMILES -> SMILES -> IsomericSMILES`. Do not treat PubChem
+`XLogP` and RDKit `MolLogP` as interchangeable; do not fill a `not_found` result with local
+calculations.
+
+Namespaces: `cid`, `name`, `smiles`, `inchi`, `inchikey`, `formula`.
+
+## Health
+
+Operation: `health`; no request body.
+
+## Resolve CIDs
+
+Operation: `compound-resolve-cids`.
+
+```json
+{"identifier": "aspirin", "namespace": "name", "max_records": 20}
+```
+
+`max_records`: 1-100.
+
+## Properties
+
+Operation: `compound-properties`.
+
+```json
+{
+  "identifier": "2244",
+  "namespace": "cid",
+  "properties": ["MolecularFormula", "MolecularWeight", "CanonicalSMILES", "IUPACName"]
+}
+```
+
+Allowed properties include `MolecularFormula`, `MolecularWeight`,
+`CanonicalSMILES`, `IsomericSMILES`, `SMILES`, `ConnectivitySMILES`,
+`IUPACName`, `InChI`, `InChIKey`, `XLogP`, `TPSA`, `HBondDonorCount`,
+`HBondAcceptorCount`, `RotatableBondCount`, `ExactMass`, `MonoisotopicMass`,
+`Charge`, `HeavyAtomCount`, `Complexity`, `CovalentUnitCount`,
+`DefinedAtomStereoCount`, `UndefinedAtomStereoCount`, `DefinedBondStereoCount`,
+`UndefinedBondStereoCount`, and `IsotopeAtomCount`.
+
+## Synonyms
+
+Operation: `compound-synonyms`.
+
+```json
+{"identifier": "2244", "namespace": "cid", "max_synonyms": 50}
+```
+
+`max_synonyms`: 1-500.
+
+## Summary
+
+Operation: `compound-summary`.
+
+```json
+{
+  "identifier": "aspirin",
+  "namespace": "name",
+  "properties": ["MolecularFormula", "MolecularWeight", "CanonicalSMILES", "IUPACName"],
+  "synonym_limit": 20
+}
+```
+
+`synonym_limit`: 0-100. Use this endpoint for general compound lookup because
+it resolves CID, selected properties, and synonyms in one call.
+
+Response fields include `valid`, `cid`, `properties`, `properties_raw`,
+`aliases`, `synonyms`, and `metadata`. Numeric properties are coerced to JSON
+numbers when possible. Requested SMILES aliases are filled when PubChem returns
+an equivalent key such as `ConnectivitySMILES`.
+
+## Batch Summary
+
+Operation: `compound-batch-summary`.
+
+```json
+{
+  "identifiers": ["aspirin", "ibuprofen", "caffeine"],
+  "namespace": "name",
+  "properties": ["MolecularFormula", "MolecularWeight", "CanonicalSMILES", "XLogP", "TPSA"],
+  "synonym_limit": 5
+}
+```
+
+Limits: 1-100 identifiers. The response preserves input order and includes
+per-item errors:
+
+```json
+{
+  "valid": false,
+  "namespace": "name",
+  "properties_requested": ["CanonicalSMILES"],
+  "results": [
+    {
+      "input": "aspirin",
+      "valid": true,
+      "cid": 2244,
+      "properties": {
+        "CanonicalSMILES": "CC(=O)Oc1ccccc1C(=O)O",
+        "ConnectivitySMILES": "CC(=O)Oc1ccccc1C(=O)O",
+        "_aliases": {"CanonicalSMILES": "ConnectivitySMILES"},
+        "properties_raw": {}
+      },
+      "properties_raw": {},
+      "aliases": {"CanonicalSMILES": "ConnectivitySMILES"},
+      "synonyms": []
+    },
+    {
+      "input": "bad-name",
+      "valid": false,
+      "error": "not found"
+    }
+  ],
+  "count": 2,
+  "failed_count": 1
+}
+```

package/skills/delta-science/references/pymatgen.md

@@ -1,69 +1,69 @@
-# pymatgen reference
-
-Make all calls with `delta-cli science invoke`. Prefer pymatgen for inorganic formulae,
-composition and formula weight; do not use PubChem or a local element table as a substitute.
-Structure operations require the complete structure text, not a local file path. Supported formats
-are `cif`, `poscar`, `json`, `cssr` and `xsf`; LAMMPS data and dump files are not accepted.
-
-## Health
-
-Operation: `health`; no request body.
-
-## Composition Parse
-
-Operation: `composition-parse`.
-
-```json
-{"formula": "LiFePO4", "format": "formula"}
-```
-
-Key response fields in `data`: `valid`, `formula`, `reduced_formula`,
-`alphabetic_formula`, `anonymous_formula`, `chemical_system`,
-`number_of_atoms`, `weight`, `element_amounts`, `atomic_fractions`,
-`weight_fractions`, `error`.
-
-## Structure Parse / Summary
-
-Operation: `structure-parse` or `structure-summary`.
-
-```json
-{"input": "<CIF text>", "format": "cif", "primitive": false}
-```
-
-Input formats: `cif`, `poscar`, `json`, `cssr`, `xsf`.
-
-Summary fields include `formula`, `reduced_formula`, `chemical_system`,
-`nsites`, `nelements`, `density`, `volume`, `lattice`, `element_amounts`, and
-`species`.
-
-## Structure Convert
-
-Operation: `structure-convert`.
-
-```json
-{
-  "input": "<CIF text>",
-  "input_format": "cif",
-  "output_format": "poscar",
-  "primitive": false
-}
-```
-
-Output formats: `cif`, `poscar`, `json`, `cssr`, `xsf`.
-
-## Symmetry
-
-Operation: `structure-symmetry`.
-
-```json
-{
-  "input": "<CIF text>",
-  "format": "cif",
-  "primitive": false,
-  "symprec": 0.01,
-  "angle_tolerance": 5.0
-}
-```
-
-Returns `space_group_symbol`, `space_group_number`, `crystal_system`,
-`point_group_symbol`, `hall`, and `nsites`.
+# pymatgen reference
+
+Make all calls with `delta-cli science invoke`. Prefer pymatgen for inorganic formulae,
+composition and formula weight; do not use PubChem or a local element table as a substitute.
+Structure operations require the complete structure text, not a local file path. Supported formats
+are `cif`, `poscar`, `json`, `cssr` and `xsf`; LAMMPS data and dump files are not accepted.
+
+## Health
+
+Operation: `health`; no request body.
+
+## Composition Parse
+
+Operation: `composition-parse`.
+
+```json
+{"formula": "LiFePO4", "format": "formula"}
+```
+
+Key response fields in `data`: `valid`, `formula`, `reduced_formula`,
+`alphabetic_formula`, `anonymous_formula`, `chemical_system`,
+`number_of_atoms`, `weight`, `element_amounts`, `atomic_fractions`,
+`weight_fractions`, `error`.
+
+## Structure Parse / Summary
+
+Operation: `structure-parse` or `structure-summary`.
+
+```json
+{"input": "<CIF text>", "format": "cif", "primitive": false}
+```
+
+Input formats: `cif`, `poscar`, `json`, `cssr`, `xsf`.
+
+Summary fields include `formula`, `reduced_formula`, `chemical_system`,
+`nsites`, `nelements`, `density`, `volume`, `lattice`, `element_amounts`, and
+`species`.
+
+## Structure Convert
+
+Operation: `structure-convert`.
+
+```json
+{
+  "input": "<CIF text>",
+  "input_format": "cif",
+  "output_format": "poscar",
+  "primitive": false
+}
+```
+
+Output formats: `cif`, `poscar`, `json`, `cssr`, `xsf`.
+
+## Symmetry
+
+Operation: `structure-symmetry`.
+
+```json
+{
+  "input": "<CIF text>",
+  "format": "cif",
+  "primitive": false,
+  "symprec": 0.01,
+  "angle_tolerance": 5.0
+}
+```
+
+Returns `space_group_symbol`, `space_group_number`, `crystal_system`,
+`point_group_symbol`, `hall`, and `nsites`.

package/skills/delta-science/references/qe.md

@@ -1,134 +1,134 @@
-# Quantum ESPRESSO DFT reference
-
-Use QE to run traceable, asynchronous Quantum ESPRESSO workflows through Chemistry Gateway.
-The agent interacts only with the Gateway/Science Server contract: it does not run local `pw.x`,
-call internal QE containers, or submit shell commands, scheduler scripts, `pseudo_dir`, `outdir`
-or host paths.
-
-The actual CLI tool for this reference is `qe`. Copy `tools.name` and `tool_endpoints.name`
-exactly from the current CLI catalogue. The paths below describe the QE service contract; they
-are not URLs to access directly or endpoint aliases that may be rewritten automatically.
-
-## Capability groups
-
-| Service path | Purpose | Type |
-| --- | --- | --- |
-| `/chem/qe/health`, `/healthz`, `/readyz` | Runtime, scheduler, storage and PP readiness | Read-only |
-| `/chem/qe/v1/qe/workflow-types` | Workflow catalogue and support status | Read-only |
-| `/chem/qe/v1/pp-sets`, `/pp-locks/{digest}` | Published PP profiles/locks | Read-only |
-| `/chem/qe/v1/pp-sets:resolve` | Resolve PP candidates for the complete set of campaign elements | Read-only/validation |
-| `/chem/qe/v1/artifacts` | Upload, query and download structure/fixed-coordinate artifacts | File/binary |
-| `/chem/qe/v1/qe/jobs` | Submit asynchronous calculations and query jobs | Remote mutation |
-| `/chem/qe/v1/qe/jobs/{job_id}/events`, `steps`, `logs`, `artifacts` | Read job progress and results | Read-only |
-| `/chem/qe/v1/qe/jobs/{job_id}:cancel`, `:retry`, `:review` | Cancel, retry and scientifically review a job | Remote mutation |
-
-When selecting a new operation, first run:
-
-```text
-delta-cli science list
-delta-cli science endpoints list <exact tool name>
-```
-
-Then call it using the exact names returned by the catalogue. If the catalogue has no schema, do
-not guess the operation, path parameters, headers or body.
-
-## CLI file and idempotency boundaries
-
-Structure artifact uploads require `application/octet-stream` and query metadata; QE job
-submission requires a stable `Idempotency-Key`. `science invoke` remains for JSON/query only;
-send files through `science file` and persistent jobs through `science task`:
-
-- `delta-cli science file invoke --tool qe --endpoint artifact-upload --file <path>` uploads
-  a structure artifact; for `custom-pp-upload`, also provide `custom_pp_id` in `--data`;
-- `delta-cli science task submit --tool qe --operation job-submit --input JSON
-  --idempotency-key KEY` submits a durable QE job; the worker passes the idempotency key to Gateway;
-- `delta-cli science file download --tool qe --endpoint artifact-content --params JSON
-  --output <path>` downloads a raw artifact;
-- Do not send structure text, file paths, base64, `Idempotency-Key` or QE service credentials as
-  ordinary business fields, and do not call public or private Gateway URLs or `qe-cloud-compute:18020`.
-
-## Correct sequence for a new job
-
-1. Read health. Read readiness only when diagnosing the deployment, and choose a currently
-   `supported` task from the workflow catalogue.
-2. Determine the complete `campaign_elements` set and use `pp-sets:resolve` to obtain a profile.
-   Production jobs must use the returned `pp_set_id` and immutable `lock_id`; do not infer the
-   lock from the profile name alone.
-3. Ask the service to validate the structure artifact. The job must reference only the returned
-   `sha256:<digest>` artifact ID.
-4. Submit to `qe/jobs` with stable idempotency semantics. A `202` response means accepted/queued,
-   not that QE has converged.
-5. Poll the job, events, steps, logs and artifacts; read the `execution`, `solver` and
-   `scientific` states independently.
-6. Verify each artifact's SHA-256 when downloading results. Report the selected backend, resource
-   telemetry, solver state, scientific review state and warnings separately.
-
-The minimum business-data shape for PP resolution is shown below. Values must come from the
-current service/catalogue; do not insert a fabricated production lock:
-
-```json
-{
-  "campaign_id": "si-bulk-scf-v1",
-  "campaign_elements": ["Si", "O"],
-  "workflows": ["qe.pw.scf"],
-  "explicit_mode": null
-}
-```
-
-The core job structure is shown below. `workflow_inputs` must follow the current task schema:
-
-```json
-{
-  "task": "qe.pw.scf",
-  "schema_version": "1.1",
-  "campaign_id": "si-bulk-scf-v1",
-  "campaign_elements": ["Si"],
-  "structure": {"format": "artifact", "artifact_id": "sha256:<64-hex>"},
-  "physics": {
-    "parameter_set": "<approved-parameter-set>",
-    "pp_policy": {
-      "mode": "sssp_single",
-      "pp_set_id": "<approved-pp-set>",
-      "lock_id": "sha256:<64-hex>"
-    },
-    "kpoints": [4, 4, 4]
-  },
-  "resources": {
-    "profile": "standard",
-    "nodes": 1,
-    "mpi_ranks_per_node": 1,
-    "omp_threads_per_rank": 1,
-    "walltime_seconds": 3600,
-    "gpu_policy": "cpu"
-  },
-  "client_request_id": "si-scf-v1",
-  "workflow_inputs": {}
-}
-```
-
-## CPU/GPU and state interpretation
-
-CPU is the default, particularly for small or medium interactive jobs, PP/structure/audit/archive
-jobs, and cost-sensitive work. Use `gpu` only when the user explicitly requests it or the project
-already has a GPU budget, and the live catalogue returns `gpu_support_status: "verified"`. Do not
-silently fall back to CPU when GPU is required. Claim that GPU was used only when the result
-explicitly returns `selected_backend: "gpu"`; `auto` does not prove GPU use.
-
-Keep the three state channels separate:
-
-- `execution`: prepared/submitted/queued/running/scheduler completion/cancelled/failed;
-- `solver`: not started/running/converged/not converged/failed/unknown;
-- `scientific`: unreviewed, scientifically accepted, accepted with limitations, needs
-  recalculation, not assessable, failed or archived.
-
-scheduler completion does not mean solver convergence, and solver convergence does not mean
-scientific acceptance. Branch on stable error codes rather than messages. Key codes include
-`PP_SET_INCOMPLETE`, `PP_POLICY_INCOMPATIBLE`,
-`PP_CAPABILITY_UNKNOWN`, `ARTIFACT_MISSING`, `SOLVER_NOT_CONVERGED`,
-`SCIENTIFIC_GATE_FAILED`, `RESTART_INCOMPATIBLE`, `IDEMPOTENCY_CONFLICT`,
-`EXECUTION_BACKEND_NOT_READY`, `GPU_UNSUPPORTED` and `GPU_UNAVAILABLE`.
-
-Submission, cancellation, retry and review are remote mutations and require the user's explicit
-authorisation. Do not retry when the outcome is unknown. Do not describe a GPU smoke test,
-scheduler log or parseable QE output as a scientific conclusion or a customer-level performance
-guarantee.
+# Quantum ESPRESSO DFT reference
+
+Use QE to run traceable, asynchronous Quantum ESPRESSO workflows through Chemistry Gateway.
+The agent interacts only with the Gateway/Science Server contract: it does not run local `pw.x`,
+call internal QE containers, or submit shell commands, scheduler scripts, `pseudo_dir`, `outdir`
+or host paths.
+
+The actual CLI tool for this reference is `qe`. Copy `tools.name` and `tool_endpoints.name`
+exactly from the current CLI catalogue. The paths below describe the QE service contract; they
+are not URLs to access directly or endpoint aliases that may be rewritten automatically.
+
+## Capability groups
+
+| Service path | Purpose | Type |
+| --- | --- | --- |
+| `/chem/qe/health`, `/healthz`, `/readyz` | Runtime, scheduler, storage and PP readiness | Read-only |
+| `/chem/qe/v1/qe/workflow-types` | Workflow catalogue and support status | Read-only |
+| `/chem/qe/v1/pp-sets`, `/pp-locks/{digest}` | Published PP profiles/locks | Read-only |
+| `/chem/qe/v1/pp-sets:resolve` | Resolve PP candidates for the complete set of campaign elements | Read-only/validation |
+| `/chem/qe/v1/artifacts` | Upload, query and download structure/fixed-coordinate artifacts | File/binary |
+| `/chem/qe/v1/qe/jobs` | Submit asynchronous calculations and query jobs | Remote mutation |
+| `/chem/qe/v1/qe/jobs/{job_id}/events`, `steps`, `logs`, `artifacts` | Read job progress and results | Read-only |
+| `/chem/qe/v1/qe/jobs/{job_id}:cancel`, `:retry`, `:review` | Cancel, retry and scientifically review a job | Remote mutation |
+
+When selecting a new operation, first run:
+
+```text
+delta-cli science list
+delta-cli science endpoints list <exact tool name>
+```
+
+Then call it using the exact names returned by the catalogue. If the catalogue has no schema, do
+not guess the operation, path parameters, headers or body.
+
+## CLI file and idempotency boundaries
+
+Structure artifact uploads require `application/octet-stream` and query metadata; QE job
+submission requires a stable `Idempotency-Key`. `science invoke` remains for JSON/query only;
+send files through `science file` and persistent jobs through `science task`:
+
+- `delta-cli science file invoke --tool qe --endpoint artifact-upload --file <path>` uploads
+  a structure artifact; for `custom-pp-upload`, also provide `custom_pp_id` in `--data`;
+- `delta-cli science task submit --tool qe --operation job-submit --input JSON
+  --idempotency-key KEY` submits a durable QE job; the worker passes the idempotency key to Gateway;
+- `delta-cli science file download --tool qe --endpoint artifact-content --params JSON
+  --output <path>` downloads a raw artifact;
+- Do not send structure text, file paths, base64, `Idempotency-Key` or QE service credentials as
+  ordinary business fields, and do not call public or private Gateway URLs or `qe-cloud-compute:18020`.
+
+## Correct sequence for a new job
+
+1. Read health. Read readiness only when diagnosing the deployment, and choose a currently
+   `supported` task from the workflow catalogue.
+2. Determine the complete `campaign_elements` set and use `pp-sets:resolve` to obtain a profile.
+   Production jobs must use the returned `pp_set_id` and immutable `lock_id`; do not infer the
+   lock from the profile name alone.
+3. Ask the service to validate the structure artifact. The job must reference only the returned
+   `sha256:<digest>` artifact ID.
+4. Submit to `qe/jobs` with stable idempotency semantics. A `202` response means accepted/queued,
+   not that QE has converged.
+5. Poll the job, events, steps, logs and artifacts; read the `execution`, `solver` and
+   `scientific` states independently.
+6. Verify each artifact's SHA-256 when downloading results. Report the selected backend, resource
+   telemetry, solver state, scientific review state and warnings separately.
+
+The minimum business-data shape for PP resolution is shown below. Values must come from the
+current service/catalogue; do not insert a fabricated production lock:
+
+```json
+{
+  "campaign_id": "si-bulk-scf-v1",
+  "campaign_elements": ["Si", "O"],
+  "workflows": ["qe.pw.scf"],
+  "explicit_mode": null
+}
+```
+
+The core job structure is shown below. `workflow_inputs` must follow the current task schema:
+
+```json
+{
+  "task": "qe.pw.scf",
+  "schema_version": "1.1",
+  "campaign_id": "si-bulk-scf-v1",
+  "campaign_elements": ["Si"],
+  "structure": {"format": "artifact", "artifact_id": "sha256:<64-hex>"},
+  "physics": {
+    "parameter_set": "<approved-parameter-set>",
+    "pp_policy": {
+      "mode": "sssp_single",
+      "pp_set_id": "<approved-pp-set>",
+      "lock_id": "sha256:<64-hex>"
+    },
+    "kpoints": [4, 4, 4]
+  },
+  "resources": {
+    "profile": "standard",
+    "nodes": 1,
+    "mpi_ranks_per_node": 1,
+    "omp_threads_per_rank": 1,
+    "walltime_seconds": 3600,
+    "gpu_policy": "cpu"
+  },
+  "client_request_id": "si-scf-v1",
+  "workflow_inputs": {}
+}
+```
+
+## CPU/GPU and state interpretation
+
+CPU is the default, particularly for small or medium interactive jobs, PP/structure/audit/archive
+jobs, and cost-sensitive work. Use `gpu` only when the user explicitly requests it or the project
+already has a GPU budget, and the live catalogue returns `gpu_support_status: "verified"`. Do not
+silently fall back to CPU when GPU is required. Claim that GPU was used only when the result
+explicitly returns `selected_backend: "gpu"`; `auto` does not prove GPU use.
+
+Keep the three state channels separate:
+
+- `execution`: prepared/submitted/queued/running/scheduler completion/cancelled/failed;
+- `solver`: not started/running/converged/not converged/failed/unknown;
+- `scientific`: unreviewed, scientifically accepted, accepted with limitations, needs
+  recalculation, not assessable, failed or archived.
+
+scheduler completion does not mean solver convergence, and solver convergence does not mean
+scientific acceptance. Branch on stable error codes rather than messages. Key codes include
+`PP_SET_INCOMPLETE`, `PP_POLICY_INCOMPATIBLE`,
+`PP_CAPABILITY_UNKNOWN`, `ARTIFACT_MISSING`, `SOLVER_NOT_CONVERGED`,
+`SCIENTIFIC_GATE_FAILED`, `RESTART_INCOMPATIBLE`, `IDEMPOTENCY_CONFLICT`,
+`EXECUTION_BACKEND_NOT_READY`, `GPU_UNSUPPORTED` and `GPU_UNAVAILABLE`.
+
+Submission, cancellation, retry and review are remote mutations and require the user's explicit
+authorisation. Do not retry when the outcome is unknown. Do not describe a GPU smoke test,
+scheduler log or parseable QE output as a scientific conclusion or a customer-level performance
+guarantee.