dpgen-lsp 0.0.1__tar.gz

dpgen_lsp-0.0.1/.gitignore

@@ -0,0 +1,17 @@
+__pycache__/
+*.pyc
+*.pyo
+*.egg-info/
+dist/
+build/
+.pytest_cache/
+.mypy_cache/
+.ruff_cache/
+*.egg
+.DS_Store
+.venv/
+venv/
+.vscode/
+*.swp
+*.swo
+*~

dpgen_lsp-0.0.1/LICENSE

@@ -0,0 +1,21 @@
+MIT License
+
+Copyright (c) 2026 guomingyu
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

dpgen_lsp-0.0.1/PKG-INFO

@@ -0,0 +1,155 @@
+Metadata-Version: 2.4
+Name: dpgen-lsp
+Version: 0.0.1
+Summary: Language Server Protocol and CLI toolkit for DP-GEN input files
+Project-URL: Homepage, https://github.com/SchrodingersCattt/dpgen-lsp
+Project-URL: Repository, https://github.com/SchrodingersCattt/dpgen-lsp
+Project-URL: Issues, https://github.com/SchrodingersCattt/dpgen-lsp/issues
+Author: SchrodingersCattt
+License: MIT
+License-File: LICENSE
+Keywords: deepmd,dpgen,language-server,lsp,molecular-dynamics
+Classifier: Development Status :: 3 - Alpha
+Classifier: Intended Audience :: Science/Research
+Classifier: License :: OSI Approved :: MIT License
+Classifier: Programming Language :: Python :: 3
+Classifier: Programming Language :: Python :: 3.9
+Classifier: Programming Language :: Python :: 3.10
+Classifier: Programming Language :: Python :: 3.11
+Classifier: Programming Language :: Python :: 3.12
+Classifier: Topic :: Scientific/Engineering :: Chemistry
+Classifier: Topic :: Scientific/Engineering :: Physics
+Classifier: Topic :: Text Editors :: Integrated Development Environments (IDE)
+Requires-Python: >=3.9
+Requires-Dist: lsprotocol>=2023.0.0
+Requires-Dist: pygls>=1.2.0
+Provides-Extra: dev
+Requires-Dist: black>=23.0; extra == 'dev'
+Requires-Dist: mypy>=1.0; extra == 'dev'
+Requires-Dist: pre-commit>=3.0; extra == 'dev'
+Requires-Dist: pytest-cov>=4.0; extra == 'dev'
+Requires-Dist: pytest>=7.0; extra == 'dev'
+Requires-Dist: ruff>=0.1.0; extra == 'dev'
+Description-Content-Type: text/markdown
+
+# dpgen-lsp
+
+Language Server Protocol implementation for DP-GEN (Deep Potential GENerator) input files.
+
+## Features
+
+- **Auto-completion** for dpgen JSON input parameters (run, simplify workflows)
+- **Diagnostics** with error and warning detection (JSON syntax, schema validation, semantic checks)
+- **Hover documentation** for dpgen parameters from official arginfo documentation
+- **Code formatting** for consistent JSON structure
+- Support for `param.json` and `machine.json` input files
+
+## Installation
+
+```bash
+pip install dpgen-lsp
+```
+
+## Usage
+
+Start the language server:
+
+```bash
+dpgen-lsp
+```
+
+Agent-facing CLI:
+
+```bash
+dpgen-lsp-tool check param.json
+dpgen-lsp-tool complete param.json --line 5 --character 10
+dpgen-lsp-tool hover param.json --line 5 --character 10
+```
+
+### Editor Integration
+
+This package provides the language server executable. To use it in an editor, connect an LSP client to the `dpgen-lsp` command and register `.json` files as dpgen input files.
+
+## Supported Workflows
+
+- **dpgen run**: `param.json` with type_map, training, model_devi, fp settings
+- **dpgen simplify**: `param.json` with pick_data, iterative selection parameters
+
+## Supported FP Engines
+
+- VASP, Gaussian, CP2K, ABACUS, PWSCF (Quantum ESPRESSO), SIESTA, PWmat, CPX, Amber/Diff, Custom
+
+## Example Input File
+
+```json
+{
+    "type_map": ["H", "C"],
+    "mass_map": [1, 12],
+    "init_data_sys": ["CH4/deepmd"],
+    "sys_configs": [["CH4/scale*/00000*/POSCAR"]],
+    "numb_models": 4,
+    "default_training_param": {
+        "model": {
+            "type_map": ["H", "C"],
+            "descriptor": {
+                "type": "se_a",
+                "sel": [16, 4],
+                "rcut_smth": 0.5,
+                "rcut": 5.0,
+                "neuron": [120, 120, 120],
+                "resnet_dt": true,
+                "axis_neuron": 12,
+                "seed": 1
+            },
+            "fitting_net": {
+                "neuron": [25, 50, 100],
+                "resnet_dt": false,
+                "seed": 1
+            }
+        },
+        "learning_rate": {
+            "type": "exp",
+            "start_lr": 0.001,
+            "decay_steps": 100
+        },
+        "loss": {
+            "start_pref_e": 0.02,
+            "limit_pref_e": 2,
+            "start_pref_f": 1000,
+            "limit_pref_f": 1,
+            "start_pref_v": 0.0,
+            "limit_pref_v": 0.0
+        },
+        "training": {
+            "numb_steps": 2000,
+            "disp_file": "lcurve.out",
+            "disp_freq": 1000,
+            "save_freq": 1000
+        }
+    },
+    "model_devi_dt": 0.002,
+    "model_devi_skip": 0,
+    "model_devi_f_trust_lo": 0.05,
+    "model_devi_f_trust_hi": 0.15,
+    "model_devi_jobs": [
+        {
+            "sys_idx": [0],
+            "temps": [100],
+            "press": [1.0],
+            "trj_freq": 10,
+            "nsteps": 300,
+            "ensemble": "nvt"
+        }
+    ],
+    "fp_style": "vasp",
+    "fp_task_max": 20,
+    "fp_task_min": 5,
+    "fp_pp_path": "./",
+    "fp_pp_files": ["POTCAR_H", "POTCAR_C"],
+    "fp_incar": "./INCAR_methane"
+}
+```
+
+## License
+
+MIT

dpgen_lsp-0.0.1/README.md

@@ -0,0 +1,121 @@
+# dpgen-lsp
+
+Language Server Protocol implementation for DP-GEN (Deep Potential GENerator) input files.
+
+## Features
+
+- **Auto-completion** for dpgen JSON input parameters (run, simplify workflows)
+- **Diagnostics** with error and warning detection (JSON syntax, schema validation, semantic checks)
+- **Hover documentation** for dpgen parameters from official arginfo documentation
+- **Code formatting** for consistent JSON structure
+- Support for `param.json` and `machine.json` input files
+
+## Installation
+
+```bash
+pip install dpgen-lsp
+```
+
+## Usage
+
+Start the language server:
+
+```bash
+dpgen-lsp
+```
+
+Agent-facing CLI:
+
+```bash
+dpgen-lsp-tool check param.json
+dpgen-lsp-tool complete param.json --line 5 --character 10
+dpgen-lsp-tool hover param.json --line 5 --character 10
+```
+
+### Editor Integration
+
+This package provides the language server executable. To use it in an editor, connect an LSP client to the `dpgen-lsp` command and register `.json` files as dpgen input files.
+
+## Supported Workflows
+
+- **dpgen run**: `param.json` with type_map, training, model_devi, fp settings
+- **dpgen simplify**: `param.json` with pick_data, iterative selection parameters
+
+## Supported FP Engines
+
+- VASP, Gaussian, CP2K, ABACUS, PWSCF (Quantum ESPRESSO), SIESTA, PWmat, CPX, Amber/Diff, Custom
+
+## Example Input File
+
+```json
+{
+    "type_map": ["H", "C"],
+    "mass_map": [1, 12],
+    "init_data_sys": ["CH4/deepmd"],
+    "sys_configs": [["CH4/scale*/00000*/POSCAR"]],
+    "numb_models": 4,
+    "default_training_param": {
+        "model": {
+            "type_map": ["H", "C"],
+            "descriptor": {
+                "type": "se_a",
+                "sel": [16, 4],
+                "rcut_smth": 0.5,
+                "rcut": 5.0,
+                "neuron": [120, 120, 120],
+                "resnet_dt": true,
+                "axis_neuron": 12,
+                "seed": 1
+            },
+            "fitting_net": {
+                "neuron": [25, 50, 100],
+                "resnet_dt": false,
+                "seed": 1
+            }
+        },
+        "learning_rate": {
+            "type": "exp",
+            "start_lr": 0.001,
+            "decay_steps": 100
+        },
+        "loss": {
+            "start_pref_e": 0.02,
+            "limit_pref_e": 2,
+            "start_pref_f": 1000,
+            "limit_pref_f": 1,
+            "start_pref_v": 0.0,
+            "limit_pref_v": 0.0
+        },
+        "training": {
+            "numb_steps": 2000,
+            "disp_file": "lcurve.out",
+            "disp_freq": 1000,
+            "save_freq": 1000
+        }
+    },
+    "model_devi_dt": 0.002,
+    "model_devi_skip": 0,
+    "model_devi_f_trust_lo": 0.05,
+    "model_devi_f_trust_hi": 0.15,
+    "model_devi_jobs": [
+        {
+            "sys_idx": [0],
+            "temps": [100],
+            "press": [1.0],
+            "trj_freq": 10,
+            "nsteps": 300,
+            "ensemble": "nvt"
+        }
+    ],
+    "fp_style": "vasp",
+    "fp_task_max": 20,
+    "fp_task_min": 5,
+    "fp_pp_path": "./",
+    "fp_pp_files": ["POTCAR_H", "POTCAR_C"],
+    "fp_incar": "./INCAR_methane"
+}
+```
+
+## License
+
+MIT

dpgen_lsp-0.0.1/diagnostics/diagnostic-engine-v1.schema.json

@@ -0,0 +1,57 @@
+{
+  "$schema": "http://json-schema.org/draft-07/schema#",
+  "title": "Diagnostic Engine v1",
+  "version": "1.0",
+  "type": "object",
+  "properties": {
+    "uri": {"type": "string"},
+    "operation": {"type": "string"},
+    "ok": {"type": "boolean"},
+    "version": {"type": "string"},
+    "software": {"type": "string"},
+    "diagnostic_engine": {"type": "string"},
+    "diagnostics": {
+      "type": "array",
+      "items": {
+        "type": "object",
+        "properties": {
+          "code": {"type": "string"},
+          "severity": {"enum": ["error", "warning", "information", "hint"]},
+          "category": {
+            "enum": [
+              "syntax",
+              "schema",
+              "type/value",
+              "cross-file reference",
+              "semantic consistency",
+              "preflight/runtime-risk",
+              "style/deprecation"
+            ]
+          },
+          "confidence": {"type": "number"},
+          "source": {"type": "string"},
+          "range": {
+            "type": "object",
+            "properties": {
+              "start": {"type": "object", "properties": {"line": {"type": "integer"}, "character": {"type": "integer"}}},
+              "end": {"type": "object", "properties": {"line": {"type": "integer"}, "character": {"type": "integer"}}}
+            }
+          },
+          "message": {"type": "string"},
+          "blocking": {"type": "boolean"},
+          "fix_hints": {"type": "array", "items": {"type": "string"}},
+          "manual_ref": {"type": "string"}
+        }
+      }
+    },
+    "summary": {
+      "type": "object",
+      "properties": {
+        "count": {"type": "integer"},
+        "blocking": {"type": "integer"},
+        "errors": {"type": "integer"},
+        "warnings": {"type": "integer"}
+      }
+    }
+  }
+}

dpgen_lsp-0.0.1/dpdispatcher.log

@@ -0,0 +1,4 @@
+LOG INIT:dpdispatcher log direct to /123/guomingyu/TOOLS_IN_DEV/dpgen-lsp/dpdispatcher.log
+LOG INIT:dpdispatcher log direct to /123/guomingyu/TOOLS_IN_DEV/dpgen-lsp/dpdispatcher.log
+LOG INIT:dpdispatcher log direct to /123/guomingyu/TOOLS_IN_DEV/dpgen-lsp/dpdispatcher.log
+LOG INIT:dpdispatcher log direct to /123/guomingyu/TOOLS_IN_DEV/dpgen-lsp/dpdispatcher.log

dpgen_lsp-0.0.1/lsp-capabilities.json

@@ -0,0 +1,29 @@
+{
+  "schema": "OpenQCLspCapabilities",
+  "version": 1,
+  "software": "dpgen",
+  "capabilities": [
+    "diagnostics",
+    "rich-diagnostics",
+    "completion",
+    "hover",
+    "symbols",
+    "fix-preview",
+    "llm-wiki",
+    "openqc-context"
+  ],
+  "agentCli": {
+    "operations": [
+      "capabilities",
+      "init",
+      "check",
+      "context",
+      "complete",
+      "hover",
+      "symbols",
+      "fix"
+    ],
+    "jsonFormat": true,
+    "failOnBlocking": true
+  }
+}

dpgen_lsp-0.0.1/pyproject.toml

@@ -0,0 +1,88 @@
+[build-system]
+requires = ["hatchling"]
+build-backend = "hatchling.build"
+
+[project]
+name = "dpgen-lsp"
+version = "0.0.1"
+description = "Language Server Protocol and CLI toolkit for DP-GEN input files"
+readme = "README.md"
+license = {text = "MIT"}
+requires-python = ">=3.9"
+authors = [
+    {name = "SchrodingersCattt"},
+]
+classifiers = [
+    "Development Status :: 3 - Alpha",
+    "Intended Audience :: Science/Research",
+    "License :: OSI Approved :: MIT License",
+    "Programming Language :: Python :: 3",
+    "Programming Language :: Python :: 3.9",
+    "Programming Language :: Python :: 3.10",
+    "Programming Language :: Python :: 3.11",
+    "Programming Language :: Python :: 3.12",
+    "Topic :: Scientific/Engineering :: Chemistry",
+    "Topic :: Scientific/Engineering :: Physics",
+    "Topic :: Text Editors :: Integrated Development Environments (IDE)",
+]
+keywords = ["dpgen", "deepmd", "lsp", "language-server", "molecular-dynamics"]
+dependencies = [
+    "pygls>=1.2.0",
+    "lsprotocol>=2023.0.0",
+]
+
+[project.urls]
+Homepage = "https://github.com/SchrodingersCattt/dpgen-lsp"
+Repository = "https://github.com/SchrodingersCattt/dpgen-lsp"
+Issues = "https://github.com/SchrodingersCattt/dpgen-lsp/issues"
+
+[project.optional-dependencies]
+dev = [
+    "pytest>=7.0",
+    "pytest-cov>=4.0",
+    "pre-commit>=3.0",
+    "black>=23.0",
+    "ruff>=0.1.0",
+    "mypy>=1.0",
+]
+
+[project.scripts]
+dpgen-lsp = "dpgen_lsp.server:main"
+dpgen-lsp-tool = "dpgen_lsp.tool:main"
+
+[tool.hatch.build.targets.wheel]
+packages = ["src/dpgen_lsp"]
+
+[tool.black]
+line-length = 100
+target-version = ['py39']
+
+[tool.ruff]
+line-length = 100
+target-version = "py39"
+
+[tool.pytest.ini_options]
+testpaths = ["tests"]
+addopts = "--cov=src/dpgen_lsp --cov-report=term-missing -v"
+
+[tool.coverage.run]
+source = ["src"]
+omit = ["*/tests/*", "*/test_*", "*/__pycache__/*"]
+
+[tool.coverage.report]
+exclude_lines = [
+    "pragma: no cover",
+    "def __repr__",
+    "raise AssertionError",
+    "raise NotImplementedError",
+    "if __name__ == .__main__.:",
+    "if TYPE_CHECKING:",
+    "pass",
+    "..."
+]
+
+[tool.mypy]
+python_version = "3.9"
+warn_return_any = true
+warn_unused_configs = true
+ignore_missing_imports = true

dpgen_lsp-0.0.1/scripts/download_templates.py

@@ -0,0 +1,50 @@
+#!/usr/bin/env python3
+"""Download DP-GEN example templates from GitHub and save to local template dir."""
+import json
+import os
+import urllib.request
+
+BASE_URL = "https://raw.githubusercontent.com/deepmodeling/dpgen/master"
+TEMPLATE_ROOT = os.path.join(os.path.dirname(__file__), "..", "..", "..", "src", "dpgen_lsp", "templates")
+
+INDEX_PATH = os.path.join(TEMPLATE_ROOT, "index.json")
+
+def download(url, dest):
+    os.makedirs(os.path.dirname(dest), exist_ok=True)
+    try:
+        with urllib.request.urlopen(url) as resp:
+            data = resp.read()
+        with open(dest, "wb") as f:
+            f.write(data)
+        try:
+            json.loads(data)
+            print(f"  OK: {dest}")
+        except json.JSONDecodeError as e:
+            print(f"  JSON ERROR: {dest}: {e}")
+    except Exception as e:
+        print(f"  FAIL: {url} -> {dest}: {e}")
+
+def main():
+    with open(INDEX_PATH) as f:
+        index = json.load(f)
+
+    for entry in index.get("param", []):
+        upstream = entry["upstream_path"]
+        resource = entry["resource"]
+        url = f"{BASE_URL}/{upstream}"
+        dest = os.path.join(TEMPLATE_ROOT, resource)
+        print(f"Downloading param: {upstream}")
+        download(url, dest)
+
+    for entry in index.get("machine", []):
+        upstream = entry["upstream_path"]
+        resource = entry["resource"]
+        url = f"{BASE_URL}/{upstream}"
+        dest = os.path.join(TEMPLATE_ROOT, resource)
+        print(f"Downloading machine: {upstream}")
+        download(url, dest)
+
+    print("\nDone.")
+
+if __name__ == "__main__":
+    main()

dpgen_lsp-0.0.1/src/dpgen_lsp/__init__.py

@@ -0,0 +1,3 @@
+"""dpgen Language Server Protocol implementation."""
+
+__version__ = "0.1.0"

dpgen_lsp-0.0.1/src/dpgen_lsp/agent_lsp.py

@@ -0,0 +1,79 @@
+"""Small Python API wrapper around the Diagnostic Engine v1 CLI contract."""
+
+from __future__ import annotations
+
+from pathlib import Path
+from tempfile import TemporaryDirectory
+from typing import Any
+from urllib.parse import urlparse
+
+from .agent_operations import operation_path, with_capabilities
+from .tool import SOFTWARE, _collect_diagnostics, _file_type, check_path
+
+
+class AgentLSP:
+    """Agent-facing wrapper for non-editor LSP diagnostics."""
+
+    def __init__(self, text: str | None = None, uri: str = "file:///input") -> None:
+        self.text = text
+        self.uri = uri
+
+    @classmethod
+    def from_text(cls, text: str, uri: str = "file:///input") -> "AgentLSP":
+        return cls(text=text, uri=uri)
+
+    @classmethod
+    def from_path(cls, path: str | Path) -> "AgentLSP":
+        return cls(text=None, uri=Path(path).resolve().as_uri())
+
+    def check(self) -> dict[str, Any]:
+        parsed = urlparse(self.uri)
+        if self.text is None and parsed.scheme == "file":
+            return with_capabilities(check_path(Path(parsed.path)), "check")
+        suffix = Path(parsed.path).suffix if parsed.path else ""
+        with TemporaryDirectory() as tmp:
+            path = Path(tmp) / f"input{suffix}"
+            path.write_text(self.text or "", encoding="utf-8")
+            payload = check_path(path)
+            payload["uri"] = self.uri
+            return with_capabilities(payload, "check")
+
+    def _operation(self, operation: str, line: int = 0, character: int = 0) -> dict[str, Any]:
+        parsed = urlparse(self.uri)
+        if self.text is None and parsed.scheme == "file":
+            return operation_path(
+                Path(parsed.path),
+                operation,
+                software=SOFTWARE,
+                file_type_func=_file_type,
+                collect_diagnostics=_collect_diagnostics,
+                line=line,
+                character=character,
+            )
+        suffix = Path(parsed.path).suffix if parsed.path else ""
+        with TemporaryDirectory() as tmp:
+            path = Path(tmp) / f"input{suffix}"
+            path.write_text(self.text or "", encoding="utf-8")
+            payload = operation_path(
+                path,
+                operation,
+                software=SOFTWARE,
+                file_type_func=_file_type,
+                collect_diagnostics=_collect_diagnostics,
+                line=line,
+                character=character,
+            )
+            payload["uri"] = self.uri
+            return payload
+
+    def context(self, line: int = 0, character: int = 0) -> dict[str, Any]:
+        return self._operation("context", line, character)
+
+    def complete(self, line: int = 0, character: int = 0) -> dict[str, Any]:
+        return self._operation("complete", line, character)
+
+    def hover(self, line: int = 0, character: int = 0) -> dict[str, Any]:
+        return self._operation("hover", line, character)
+
+    def symbols(self) -> dict[str, Any]:
+        return self._operation("symbols")