feat(provenance): add OpenQC traceability report

cp2k_input_tools/linter.py

@@ -9,6 +9,8 @@
 - Missing section END detection
 - Unknown enum value detection
 - File reference validation (basis sets, potentials)
+
+See also: wiki/concepts/validationrules.md
 """
 
 import difflib

cp2k_input_tools/openqc_lsp_factory.py

@@ -1,4 +1,7 @@
-"""OpenQC DSL-to-LSP factory CLI for source-manifest driven CP2K updates."""
+"""OpenQC DSL-to-LSP factory CLI for source-manifest driven CP2K updates.
+
+See also: wiki/synthesis/openqc-agent-context.md
+"""
 
 from __future__ import annotations
 
@@ -254,8 +257,12 @@ def _find_dsl_ir_schema(dsl_ir_path: Path) -> Path | None:
                     "kind": {
                         "type": "string",
                         "enum": [
-                            "documentation", "example", "schema",
-                            "source", "release-notes", "agent-guidance",
+                            "documentation",
+                            "example",
+                            "schema",
+                            "source",
+                            "release-notes",
+                            "agent-guidance",
                         ],
                     },
                     "path": {"type": "string", "minLength": 1},
@@ -530,12 +537,7 @@ def _version_policy(
     changes: list[dict[str, Any]],
 ) -> dict[str, Any]:
     policy_keywords = [
-        {
-            key: item[key]
-            for key in ("name", "status", "replacement", "renamed_from")
-            if key in item
-        }
-        for item in keywords
+        {key: item[key] for key in ("name", "status", "replacement", "renamed_from") if key in item} for item in keywords
     ]
     policy_names = {str(item.get("name", "")).upper() for item in policy_keywords}
     for change in changes:

cp2k_input_tools/parser.py

@@ -1,3 +1,8 @@
+"""CP2K input parser for section, keyword, and preprocessor syntax.
+
+See also: wiki/concepts/parserarchitecture.md
+"""
+
 import itertools
 import re
 import xml.etree.ElementTree as ET

cp2k_input_tools/rich_diagnostics.py

@@ -2,6 +2,8 @@
 
 The module keeps existing LSP/provider diagnostics untouched and provides a
 python-lsp-server-style provider boundary for agent-facing JSON consumers.
+
+See also: wiki/concepts/diagnostic-engine-v1.md
 """
 
 from __future__ import annotations

raw/assets/manifest.json

@@ -0,0 +1,85 @@
+{
+  "entries": [
+    {
+      "path": "NaCl.inp",
+      "source_type": "raw_asset",
+      "source_url": "https://github.com/newtontech/cp2k-lsp-enhanced/blob/develop/raw/assets/NaCl.inp",
+      "stable_id": "raw-assets-NaCl-inp"
+    },
+    {
+      "path": "README.md",
+      "source_type": "raw_asset",
+      "source_url": "https://github.com/newtontech/cp2k-lsp-enhanced/blob/develop/raw/assets/README.md",
+      "stable_id": "raw-assets-README-md"
+    },
+    {
+      "path": "agent-workflow.md",
+      "source_type": "raw_asset",
+      "source_url": "https://github.com/newtontech/cp2k-lsp-enhanced/blob/develop/raw/assets/agent-workflow.md",
+      "stable_id": "raw-assets-agent-workflow-md"
+    },
+    {
+      "path": "cp2k-dft-qs-reference.md",
+      "source_type": "raw_asset",
+      "source_url": "https://github.com/newtontech/cp2k-lsp-enhanced/blob/develop/raw/assets/cp2k-dft-qs-reference.md",
+      "stable_id": "raw-assets-cp2k-dft-qs-reference-md"
+    },
+    {
+      "path": "cp2k-input-sections-reference.md",
+      "source_type": "raw_asset",
+      "source_url": "https://github.com/newtontech/cp2k-lsp-enhanced/blob/develop/raw/assets/cp2k-input-sections-reference.md",
+      "stable_id": "raw-assets-cp2k-input-sections-reference-md"
+    },
+    {
+      "path": "cp2k-md-tutorials.md",
+      "source_type": "raw_asset",
+      "source_url": "https://github.com/newtontech/cp2k-lsp-enhanced/blob/develop/raw/assets/cp2k-md-tutorials.md",
+      "stable_id": "raw-assets-cp2k-md-tutorials-md"
+    },
+    {
+      "path": "cp2k-ml-potentials.md",
+      "source_type": "raw_asset",
+      "source_url": "https://github.com/newtontech/cp2k-lsp-enhanced/blob/develop/raw/assets/cp2k-ml-potentials.md",
+      "stable_id": "raw-assets-cp2k-ml-potentials-md"
+    },
+    {
+      "path": "cp2k-output-format.md",
+      "source_type": "raw_asset",
+      "source_url": "https://github.com/newtontech/cp2k-lsp-enhanced/blob/develop/raw/assets/cp2k-output-format.md",
+      "stable_id": "raw-assets-cp2k-output-format-md"
+    },
+    {
+      "path": "cp2k_input_tools/cli/lint.py",
+      "source_type": "raw_asset",
+      "source_url": "https://github.com/newtontech/cp2k-lsp-enhanced/blob/develop/raw/assets/cp2k_input_tools/cli/lint.py",
+      "stable_id": "raw-assets-cp2k_input_tools-cli-lint-py"
+    },
+    {
+      "path": "cp2k_input_tools/completion.py",
+      "source_type": "raw_asset",
+      "source_url": "https://github.com/newtontech/cp2k-lsp-enhanced/blob/develop/raw/assets/cp2k_input_tools/completion.py",
+      "stable_id": "raw-assets-cp2k_input_tools-completion-py"
+    },
+    {
+      "path": "cp2k_input_tools/parser.py",
+      "source_type": "raw_asset",
+      "source_url": "https://github.com/newtontech/cp2k-lsp-enhanced/blob/develop/raw/assets/cp2k_input_tools/parser.py",
+      "stable_id": "raw-assets-cp2k_input_tools-parser-py"
+    },
+    {
+      "path": "example-nvt-md.inp",
+      "source_type": "raw_asset",
+      "source_url": "https://github.com/newtontech/cp2k-lsp-enhanced/blob/develop/raw/assets/example-nvt-md.inp",
+      "stable_id": "raw-assets-example-nvt-md-inp"
+    },
+    {
+      "path": "upstream-cp2k-reference.md",
+      "source_type": "raw_asset",
+      "source_url": "https://github.com/newtontech/cp2k-lsp-enhanced/blob/develop/raw/assets/upstream-cp2k-reference.md",
+      "stable_id": "raw-assets-upstream-cp2k-reference-md"
+    }
+  ],
+  "manifest_version": "1.0.0",
+  "repository": "newtontech/cp2k-lsp-enhanced",
+  "schema_version": "provenance-manifest-v1"
+}