From ddf8549b2d30a55e470ee8c0d28b35cc1e4b46ae Mon Sep 17 00:00:00 2001 From: Fabian Zills Date: Fri, 1 Aug 2025 20:39:58 +0200 Subject: [PATCH 1/7] zntrack mcp example --- pyproject.toml | 9 +- uv.lock | 529 +++++++++++++++++++++++++++++++++------- zntrack/mcp/__init__.py | 15 ++ zntrack/mcp/server.py | 136 +++++++++++ 4 files changed, 601 insertions(+), 88 deletions(-) create mode 100644 zntrack/mcp/__init__.py create mode 100644 zntrack/mcp/server.py diff --git a/pyproject.toml b/pyproject.toml index 7a1e1ed8..84b5f385 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,6 +1,6 @@ [project] name = "zntrack" -version = "0.8.8" +version = "0.8.9" description = "Create, Run and Benchmark DVC Pipelines in Python" authors = [ { name = "Fabian Zills", email = "fzills@icp.uni-stuttgart.de" }, @@ -22,6 +22,7 @@ dependencies = [ [project.scripts] zntrack = 'zntrack.cli:app' +zntrack-mcp = 'zntrack.mcp:mcp.run' [project.urls] Repository = "https://github.com/zincware/zntrack" @@ -56,6 +57,12 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name = "dvc-s3" }, @@ -4965,6 +5317,8 @@ examples = [ [package.metadata] requires-dist = [ { name = "dvc", specifier = ">=3.60.0" }, + { name = "fastmcp", marker = "extra == 'mcp'", specifier = ">=2.10.6" }, + { name = "mcp", marker = "extra == 'mcp'", specifier = ">=1.12.3" }, { name = "pandas", specifier = ">=2.2.3" }, { name = "pyyaml", specifier = ">=6.0.2" }, { name = "tqdm", specifier = ">=4.67.1" }, @@ -4973,6 +5327,7 @@ requires-dist = [ { name = "znflow", specifier = ">=0.2.5" }, { name = "znjson", specifier = ">=0.2.6" }, ] +provides-extras = ["mcp"] [package.metadata.requires-dev] dev = [ diff --git a/zntrack/mcp/__init__.py b/zntrack/mcp/__init__.py new file mode 100644 index 00000000..ed728e04 --- /dev/null +++ b/zntrack/mcp/__init__.py @@ -0,0 +1,15 @@ +"""ZnTrack Model Context Provider (MCP) integration. + +Example +------- +To connect the ZnTrack MCP server to claude code at the current working directory, run: + +```bash +bunx @anthropic-ai/claude-code mcp add zntrack-server -- uv run --project "$(pwd)" zntrack-mcp +bunx @anthropic-ai/claude-code +``` +""" + +from zntrack.mcp.server import mcp + +__all__ = ["mcp"] diff --git a/zntrack/mcp/server.py b/zntrack/mcp/server.py new file mode 100644 index 00000000..63bb7e89 --- /dev/null +++ b/zntrack/mcp/server.py @@ -0,0 +1,136 @@ +# server.py +from fastmcp import FastMCP +import subprocess +import json +from pydantic import BaseModel + +from typing import List, Any + + +class NodeDict(BaseModel): + id: dict[str, str] + + +class LinkDict(BaseModel): + source: dict[str, str] + target: dict[str, str] + # Other optional edge attributes, e.g., weight + # Same here: total=False for flexibility + + +class NodeLinkData(BaseModel): + directed: bool + multigraph: bool + graph: dict[str, Any] # Metadata about the whole graph (usually empty) + nodes: List[NodeDict] + edges: List[LinkDict] + +mcp = FastMCP("ZnTrack 🚀") + +@mcp.tool +def status(name: str|None = None) -> dict[str, list[dict]]: + """Check if any Node in the workflow is not up-to-date.""" + if name: + result = subprocess.run(["dvc", "status", "--json", name], capture_output=True, text=True) + else: + result = subprocess.run(["dvc", "status", "--json"], capture_output=True, text=True) + return json.loads(result.stdout) + +@mcp.tool +def graph() -> NodeLinkData: + """Get the workflow graph in node-link format.""" + import dvc.api + from dvc.stage import PipelineStage + from networkx.readwrite import json_graph + import znjson + + class PipelineStageConverter(znjson.ConverterBase): + instance: type = PipelineStage + representation: str = "dvc.stage.PipelineStage" + + def encode(self, obj: PipelineStage) -> str: + return obj.addressing + + def decode(self, value: str) -> PipelineStage: + raise NotImplementedError("Decoding PipelineStage is not implemented") + + + fs = dvc.api.DVCFileSystem() + graph = fs.repo.index.graph + return json.loads(json.dumps(json_graph.node_link_data(graph, edges="edges"), cls=znjson.ZnEncoder.from_converters([PipelineStageConverter]))) + + +@mcp.tool +def node_info(node: str) -> dict: + """Get information about a specific node in the workflow, including class source if it's a zntrack node.""" + import dvc.api + import importlib + import inspect + import shlex + + # Load DVC graph + fs = dvc.api.DVCFileSystem() + graph = fs.repo.index.graph + + # Find the node by name + matching_nodes = [x for x in graph.nodes if x.addressing == node] + if not matching_nodes: + return {"error": f"Node '{node}' not found."} + + dvc_node = matching_nodes[0] + cmd = dvc_node.cmd + + # Parse command with shlex to properly split quoted args etc. + parts = shlex.split(cmd) + + if len(parts) >= 3 and parts[0] == "zntrack" and parts[1] == "run": + class_path = parts[2] + try: + module_path, class_name = class_path.rsplit(".", 1) + module = importlib.import_module(module_path) + cls = getattr(module, class_name) + source = inspect.getsource(cls) + return { + "node": node, + "cmd": cmd, + "module": module_path, + "class": class_name, + "source": source + } + except Exception as e: + return { + "node": node, + "cmd": cmd, + "error": f"Failed to import or inspect class: {e}" + } + + return { + "node": node, + "cmd": cmd, + "info": "Command is not a recognized 'zntrack run ' pattern." + } + +@mcp.tool +def node_results(node: str, attr: str) -> dict: + """Get the value of a specific attribute from a zntrack node.""" + import zntrack + instance = zntrack.from_rev(node) + if not hasattr(instance, attr): + return {"error": f"Node '{node}' does not have attribute '{attr}'."} + + value = getattr(instance, attr) + return {"repr": repr(value), "type": str(type(value))} + +@mcp.tool +def run_node(node: str|None = None) -> dict: + """Run a specific node.""" + import subprocess + if node is None: + result = subprocess.run(["dvc", "repro"], capture_output=True, text=True) + else: + result = subprocess.run(["dvc", "repro", node], capture_output=True, text=True) + if result.returncode != 0: + return {"error": f"Failed to run node '{node}': {result.stderr}"} + + return {"message": f"Node '{node}' executed successfully.", "output": result.stdout} + From 6ee41882340616358c7f428a348588cdee287c25 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Fri, 1 Aug 2025 18:40:15 +0000 Subject: [PATCH 2/7] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- zntrack/mcp/server.py | 53 +++++++++++++++++++++++++++---------------- 1 file changed, 34 insertions(+), 19 deletions(-) diff --git a/zntrack/mcp/server.py b/zntrack/mcp/server.py index 63bb7e89..0488602c 100644 --- a/zntrack/mcp/server.py +++ b/zntrack/mcp/server.py @@ -1,10 +1,10 @@ # server.py -from fastmcp import FastMCP -import subprocess import json -from pydantic import BaseModel +import subprocess +from typing import Any, List -from typing import List, Any +from fastmcp import FastMCP +from pydantic import BaseModel class NodeDict(BaseModel): @@ -25,24 +25,31 @@ class NodeLinkData(BaseModel): nodes: List[NodeDict] edges: List[LinkDict] + mcp = FastMCP("ZnTrack 🚀") + @mcp.tool -def status(name: str|None = None) -> dict[str, list[dict]]: +def status(name: str | None = None) -> dict[str, list[dict]]: """Check if any Node in the workflow is not up-to-date.""" if name: - result = subprocess.run(["dvc", "status", "--json", name], capture_output=True, text=True) + result = subprocess.run( + ["dvc", "status", "--json", name], capture_output=True, text=True + ) else: - result = subprocess.run(["dvc", "status", "--json"], capture_output=True, text=True) + result = subprocess.run( + ["dvc", "status", "--json"], capture_output=True, text=True + ) return json.loads(result.stdout) + @mcp.tool def graph() -> NodeLinkData: """Get the workflow graph in node-link format.""" import dvc.api + import znjson from dvc.stage import PipelineStage from networkx.readwrite import json_graph - import znjson class PipelineStageConverter(znjson.ConverterBase): instance: type = PipelineStage @@ -50,24 +57,29 @@ class PipelineStageConverter(znjson.ConverterBase): def encode(self, obj: PipelineStage) -> str: return obj.addressing - + def decode(self, value: str) -> PipelineStage: raise NotImplementedError("Decoding PipelineStage is not implemented") - fs = dvc.api.DVCFileSystem() graph = fs.repo.index.graph - return json.loads(json.dumps(json_graph.node_link_data(graph, edges="edges"), cls=znjson.ZnEncoder.from_converters([PipelineStageConverter]))) + return json.loads( + json.dumps( + json_graph.node_link_data(graph, edges="edges"), + cls=znjson.ZnEncoder.from_converters([PipelineStageConverter]), + ) + ) @mcp.tool def node_info(node: str) -> dict: """Get information about a specific node in the workflow, including class source if it's a zntrack node.""" - import dvc.api import importlib import inspect import shlex + import dvc.api + # Load DVC graph fs = dvc.api.DVCFileSystem() graph = fs.repo.index.graph @@ -95,42 +107,45 @@ def node_info(node: str) -> dict: "cmd": cmd, "module": module_path, "class": class_name, - "source": source + "source": source, } except Exception as e: return { "node": node, "cmd": cmd, - "error": f"Failed to import or inspect class: {e}" + "error": f"Failed to import or inspect class: {e}", } return { "node": node, "cmd": cmd, - "info": "Command is not a recognized 'zntrack run ' pattern." + "info": "Command is not a recognized 'zntrack run ' pattern.", } + @mcp.tool def node_results(node: str, attr: str) -> dict: """Get the value of a specific attribute from a zntrack node.""" import zntrack + instance = zntrack.from_rev(node) if not hasattr(instance, attr): return {"error": f"Node '{node}' does not have attribute '{attr}'."} - + value = getattr(instance, attr) return {"repr": repr(value), "type": str(type(value))} + @mcp.tool -def run_node(node: str|None = None) -> dict: +def run_node(node: str | None = None) -> dict: """Run a specific node.""" import subprocess + if node is None: result = subprocess.run(["dvc", "repro"], capture_output=True, text=True) else: result = subprocess.run(["dvc", "repro", node], capture_output=True, text=True) if result.returncode != 0: return {"error": f"Failed to run node '{node}': {result.stderr}"} - - return {"message": f"Node '{node}' executed successfully.", "output": result.stdout} + return {"message": f"Node '{node}' executed successfully.", "output": result.stdout} From 77bd046592d5d4eb7cd5e3efbb1e86e916f8af51 Mon Sep 17 00:00:00 2001 From: PythonFZ Date: Fri, 1 Aug 2025 20:52:25 +0200 Subject: [PATCH 3/7] fix for Stage and not just Pipelinestage --- zntrack/mcp/__init__.py | 3 ++- zntrack/mcp/server.py | 23 ++++++++++++++++++++--- 2 files changed, 22 insertions(+), 4 deletions(-) diff --git a/zntrack/mcp/__init__.py b/zntrack/mcp/__init__.py index ed728e04..2f244d34 100644 --- a/zntrack/mcp/__init__.py +++ b/zntrack/mcp/__init__.py @@ -5,7 +5,8 @@ To connect the ZnTrack MCP server to claude code at the current working directory, run: ```bash -bunx @anthropic-ai/claude-code mcp add zntrack-server -- uv run --project "$(pwd)" zntrack-mcp +bunx @anthropic-ai/claude-code mcp add zntrack-server -- uv run \ + --project "$(pwd)" zntrack-mcp bunx @anthropic-ai/claude-code ``` """ diff --git a/zntrack/mcp/server.py b/zntrack/mcp/server.py index 0488602c..2a88d878 100644 --- a/zntrack/mcp/server.py +++ b/zntrack/mcp/server.py @@ -48,7 +48,7 @@ def graph() -> NodeLinkData: """Get the workflow graph in node-link format.""" import dvc.api import znjson - from dvc.stage import PipelineStage + from dvc.stage import PipelineStage, Stage from networkx.readwrite import json_graph class PipelineStageConverter(znjson.ConverterBase): @@ -61,19 +61,36 @@ def encode(self, obj: PipelineStage) -> str: def decode(self, value: str) -> PipelineStage: raise NotImplementedError("Decoding PipelineStage is not implemented") + class StageConverter(znjson.ConverterBase): + instance: type = Stage + representation: str = "dvc.stage.Stage" + + def encode(self, obj: Stage) -> str: + return obj.addressing + + def decode(self, value: str) -> Stage: + raise NotImplementedError("Decoding Stage is not implemented") + + # TODO: in general have a graph builder that removed all + # but the longest / shortest path connections? + fs = dvc.api.DVCFileSystem() graph = fs.repo.index.graph return json.loads( json.dumps( json_graph.node_link_data(graph, edges="edges"), - cls=znjson.ZnEncoder.from_converters([PipelineStageConverter]), + cls=znjson.ZnEncoder.from_converters( + [PipelineStageConverter, StageConverter] + ), ) ) @mcp.tool def node_info(node: str) -> dict: - """Get information about a specific node in the workflow, including class source if it's a zntrack node.""" + """Get information about a specific node in the workflow, + including class source if it's a zntrack node. + """ import importlib import inspect import shlex From 6878d1ebd875657e66bc7b66acd24028d5d02aa3 Mon Sep 17 00:00:00 2001 From: Fabian Zills Date: Wed, 6 Aug 2025 11:30:08 +0200 Subject: [PATCH 4/7] mcp wip --- pyproject.toml | 12 +- uv.lock | 2227 ++++++++++++----- zntrack/__init__.py | 1 + zntrack/entrypoints.py | 46 + zntrack/examples/__init__.py | 4 +- .../mcp/resources/graph_getting_started.md | 13 + zntrack/mcp/resources/graph_with_groups.md | 18 + zntrack/mcp/resources/node_getting_started.md | 25 + zntrack/mcp/server.py | 364 ++- 9 files changed, 1995 insertions(+), 715 deletions(-) create mode 100644 zntrack/entrypoints.py create mode 100644 zntrack/mcp/resources/graph_getting_started.md create mode 100644 zntrack/mcp/resources/graph_with_groups.md create mode 100644 zntrack/mcp/resources/node_getting_started.md diff --git a/pyproject.toml b/pyproject.toml index 84b5f385..f593a8ff 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -8,9 +8,13 @@ authors = [ license = "Apache-2.0" keywords=["data-science", "data-version-control", "machine-learning", "reproducibility", "collaboration"] readme = "README.md" -requires-python = ">=3.10" +requires-python = ">=3.11" dependencies = [ + "cp2k-input-tools", "dvc>=3.60.0", + "ipsuite", + "massband", + "mlipx", "pandas>=2.2.3", "pyyaml>=6.0.2", "tqdm>=4.67.1", @@ -127,5 +131,11 @@ markers = [ ] addopts = "-m 'not benchmark'" +[tool.uv.sources] +ipsuite = { path = "../ipsuite", editable = true } +massband = { path = "../massband", editable = true } +mlipx = { path = "../mlipx", editable = true } +cp2k-input-tools = { git = "https://github.com/cp2k/cp2k-input-tools.git" } + [project.entry-points.'zntrack.nodes'] zntrack-examples = 'zntrack.examples:nodes' diff --git a/uv.lock b/uv.lock index be2a8f52..7c1407e8 100644 --- a/uv.lock +++ b/uv.lock @@ -1,13 +1,13 @@ version = 1 revision = 2 -requires-python = ">=3.10" +requires-python = ">=3.11" resolution-markers = [ - "python_full_version >= '3.12' and sys_platform != 'win32'", - "python_full_version >= '3.12' and sys_platform == 'win32'", - "python_full_version 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name = "ipsuite" }, + { name = "massband" }, + { name = "mlipx" }, { name = "pandas" }, { name = "pyyaml" }, { name = "tqdm" }, @@ -5316,9 +6371,13 @@ examples = [ [package.metadata] requires-dist = [ + { name = "cp2k-input-tools", git = "https://github.com/cp2k/cp2k-input-tools.git" }, { name = "dvc", specifier = ">=3.60.0" }, { name = "fastmcp", marker = "extra == 'mcp'", specifier = ">=2.10.6" }, + { name = "ipsuite", editable = "../ipsuite" }, + { name = "massband", editable = "../massband" }, { name = "mcp", marker = "extra == 'mcp'", specifier = ">=1.12.3" }, + { name = "mlipx", editable = "../mlipx" }, { name = "pandas", specifier = ">=2.2.3" }, { name = "pyyaml", specifier = ">=6.0.2" }, { name = "tqdm", specifier = ">=4.67.1" }, diff --git a/zntrack/__init__.py b/zntrack/__init__.py index 76d08a30..b4307853 100644 --- a/zntrack/__init__.py +++ b/zntrack/__init__.py @@ -3,6 +3,7 @@ import sys from zntrack import config +from zntrack import entrypoints from zntrack.add import add from zntrack.apply import apply from zntrack.config import NOT_AVAILABLE, FieldTypes diff --git a/zntrack/entrypoints.py b/zntrack/entrypoints.py new file mode 100644 index 00000000..b211a6c6 --- /dev/null +++ b/zntrack/entrypoints.py @@ -0,0 +1,46 @@ +"""Entry points discovery for ZnTrack nodes. + +This module provides functionality to discover and load all packages +that have registered entry points under 'zntrack.nodes'. +""" + +import importlib +import importlib.metadata +import logging +import typing as t +from collections import defaultdict + +log = logging.getLogger(__name__) + + +def get_registered_nodes(group: str = "zntrack.nodes") -> dict[str, list[str]]: + """Get all packages that registered into [project.entry-points.'zntrack.nodes'].""" + registered_nodes = defaultdict(list) + + try: + # Get all entry points for the 'zntrack.nodes' group + entry_points = importlib.metadata.entry_points(group=group) + + for entry_point in entry_points: + try: + # Load the function registered at this entry point + nodes_func = entry_point.load() + + # Call the function to get the dictionary of module -> node names + nodes_dict = nodes_func() + + for module_name, node_names in nodes_dict.items(): + registered_nodes[module_name].extend(node_names) + + + except Exception as e: + log.error( + f"Failed to load entry point '{entry_point.name}': {e}" + ) + continue + + except Exception as e: + log.error(f"Failed to discover entry points: {e}") + + return dict(registered_nodes) + diff --git a/zntrack/examples/__init__.py b/zntrack/examples/__init__.py index 78b09d54..43069c6b 100644 --- a/zntrack/examples/__init__.py +++ b/zntrack/examples/__init__.py @@ -57,7 +57,7 @@ ] -def nodes() -> list[Node]: +def nodes() -> dict[str, list[str]]: """Return the available nodes, grouped into categories.""" + return {"zntrack.examples": __all__} - return [globals()[name] for name in __all__] diff --git a/zntrack/mcp/resources/graph_getting_started.md b/zntrack/mcp/resources/graph_getting_started.md new file mode 100644 index 00000000..2f6d9bec --- /dev/null +++ b/zntrack/mcp/resources/graph_getting_started.md @@ -0,0 +1,13 @@ +```python +import zntrack +from package import Node1, Node2 + +project = zntrack.Project() + +with project: + node1 = Node1(param="value1") + node2 = Node2(input=node1.output) + +if __name__ == "__main__": + project.build() +``` \ No newline at end of file diff --git a/zntrack/mcp/resources/graph_with_groups.md b/zntrack/mcp/resources/graph_with_groups.md new file mode 100644 index 00000000..efd9fc58 --- /dev/null +++ b/zntrack/mcp/resources/graph_with_groups.md @@ -0,0 +1,18 @@ +```python +import zntrack +from package import Node1, Node2 + +project = zntrack.Project() + +with zntrack.group("group1"): + node1 = Node1(param="value1") + +with zntrack.group("group2"): + node2 = Node2(input=node1.output) + +with project.group("group1", "nested"): + node3 = Node1(param="value2") + +if __name__ == "__main__": + project.build() +``` \ No newline at end of file diff --git a/zntrack/mcp/resources/node_getting_started.md b/zntrack/mcp/resources/node_getting_started.md new file mode 100644 index 00000000..c38c8ae2 --- /dev/null +++ b/zntrack/mcp/resources/node_getting_started.md @@ -0,0 +1,25 @@ +```py +import zntrack +from pathlib import Path + +class MyNode(zntrack.Node): + parameter: dict = zntrack.params() + output: Path = zntrack.outs_path(zntrack.nwd / "file.txt") + + def run(self) -> None: + self.output.parent.mkdir(parents=True, exist_ok=True) + self.output.write_text(str(self.parameter)) +``` + +Options include +- `zntrack.deps()` for dependencies to other nodes. +- `zntrack.deps_path` for dependencies to files. +- `zntrack.params` for parameters. +- `zntrack.params_path()` for parameter files (yaml / json) +- `zntrack.outs_path()` for output files. +- `zntrack.outs()` for outputs that are not files. +- `zntrack.metrics()` dict output. +- `zntrack.metrics_path()` for metrics files. + +Special directory options include +- `zntrack.nwd` for the node working directory. diff --git a/zntrack/mcp/server.py b/zntrack/mcp/server.py index 2a88d878..439f2f49 100644 --- a/zntrack/mcp/server.py +++ b/zntrack/mcp/server.py @@ -1,168 +1,276 @@ # server.py -import json -import subprocess -from typing import Any, List +import sys from fastmcp import FastMCP -from pydantic import BaseModel +from collections import defaultdict +import importlib +import dataclasses +import inspect +from typing import get_type_hints, Protocol +from pathlib import Path -class NodeDict(BaseModel): - id: dict[str, str] +import importlib +import dataclasses +from zntrack.config import FIELD_TYPE +from typing import get_type_hints +import importlib +from zntrack.entrypoints import get_registered_nodes +mcp = FastMCP("ZnTrack 🚀") -class LinkDict(BaseModel): - source: dict[str, str] - target: dict[str, str] - # Other optional edge attributes, e.g., weight - # Same here: total=False for flexibility +def analyze_node(path: str, name: str) -> dict: + module = importlib.import_module(path) + node_class = getattr(module, name) + docs = node_class.__doc__ + + fields_by_type = defaultdict(list) + type_hints = get_type_hints(node_class) + + # Collect dataclass field names + dataclass_field_names = {f.name for f in dataclasses.fields(node_class)} + for field in dataclasses.fields(node_class): + field_type = field.metadata.get(FIELD_TYPE) + if field_type is not None: + hint = type_hints.get(field.name, None) + fields_by_type[field_type].append((field.name, repr(hint))) + + # Collect other members + methods = { + "instance_methods": {}, + "class_methods": {}, + "static_methods": {}, + "properties": {}, + } + for attr_name, attr in inspect.getmembers(node_class): + if attr_name.startswith("__") or attr_name in dataclass_field_names: + continue -class NodeLinkData(BaseModel): - directed: bool - multigraph: bool - graph: dict[str, Any] # Metadata about the whole graph (usually empty) - nodes: List[NodeDict] - edges: List[LinkDict] + # Properties + if isinstance(attr, property): + return_type = get_type_hints(attr.fget).get('return', None) + methods["properties"][attr_name] = repr(return_type) + # Class methods + elif inspect.ismethod(attr) and getattr(attr, "__self__", None) is node_class: + return_type = get_type_hints(attr).get('return', None) + methods["class_methods"][attr_name] = repr(return_type) -mcp = FastMCP("ZnTrack 🚀") + # Static methods + elif isinstance(inspect.getattr_static(node_class, attr_name), staticmethod): + return_type = get_type_hints(attr).get('return', None) + methods["static_methods"][attr_name] = repr(return_type) + # Instance methods + elif inspect.isfunction(attr): + return_type = get_type_hints(attr).get('return', None) + methods["instance_methods"][attr_name] = repr(return_type) + + return { + "docs": docs, + "name": name, + "module": path, + "fields": fields_by_type, + "methods": methods, + } @mcp.tool -def status(name: str | None = None) -> dict[str, list[dict]]: - """Check if any Node in the workflow is not up-to-date.""" - if name: - result = subprocess.run( - ["dvc", "status", "--json", name], capture_output=True, text=True - ) - else: - result = subprocess.run( - ["dvc", "status", "--json"], capture_output=True, text=True - ) - return json.loads(result.stdout) +def get_interfaces() -> dict[str, list[str]]: + """Get all available ZnTrack interfaces in the current environment. + + The interfaces are sorted by their module names. + """ + return get_registered_nodes(group="zntrack.interfaces") @mcp.tool -def graph() -> NodeLinkData: - """Get the workflow graph in node-link format.""" - import dvc.api - import znjson - from dvc.stage import PipelineStage, Stage - from networkx.readwrite import json_graph +def check_interface(interface_path: str, interface_name: str) -> dict[str, bool]: + """Check all available nodes that implement a specific interface.""" + """Check all available nodes that implement a specific interface.""" + interface_module = importlib.import_module(interface_path) + interface_class = getattr(interface_module, interface_name) + + supported_nodes = {} + + if not isinstance(interface_class, type) or not issubclass(interface_class, Protocol): + raise TypeError(f"{interface_name} is not a Protocol.") + + # Get required method names from the protocol + required_attrs = { + name: attr + for name, attr in interface_class.__dict__.items() + if callable(attr) and not name.startswith("_") + } - class PipelineStageConverter(znjson.ConverterBase): - instance: type = PipelineStage - representation: str = "dvc.stage.PipelineStage" + registered_nodes = get_registered_nodes() + # TODO: this might not be correct all the time. E.g. `ipsuite.MACEMPModel` has `HasAtoms` altough it should not + for module_name, node_names in registered_nodes.items(): + for node_name in node_names: + full_name = f"{module_name}.{node_name}" + try: + node_module = importlib.import_module(module_name) + node_class = getattr(node_module, node_name) - def encode(self, obj: PipelineStage) -> str: - return obj.addressing + # Check that all protocol methods exist and are callable + if not all(hasattr(node_class, name) and callable(getattr(node_class, name)) + for name in required_attrs): + continue - def decode(self, value: str) -> PipelineStage: - raise NotImplementedError("Decoding PipelineStage is not implemented") + for name, proto_func in required_attrs.items(): + proto_sig = inspect.signature(proto_func) + node_func = getattr(node_class, name, None) - class StageConverter(znjson.ConverterBase): - instance: type = Stage - representation: str = "dvc.stage.Stage" + if node_func is None: + continue - def encode(self, obj: Stage) -> str: - return obj.addressing + try: + node_sig = inspect.signature(node_func) + except ValueError: + continue - def decode(self, value: str) -> Stage: - raise NotImplementedError("Decoding Stage is not implemented") + # You can go deeper here: check param names/types/return type compatibility + # For now, we just check that all parameters are present + if len(proto_sig.parameters) > len(node_sig.parameters): + continue - # TODO: in general have a graph builder that removed all - # but the longest / shortest path connections? + supported_nodes[full_name] = True - fs = dvc.api.DVCFileSystem() - graph = fs.repo.index.graph - return json.loads( - json.dumps( - json_graph.node_link_data(graph, edges="edges"), - cls=znjson.ZnEncoder.from_converters( - [PipelineStageConverter, StageConverter] - ), - ) - ) + except Exception: + pass + return supported_nodes @mcp.tool -def node_info(node: str) -> dict: - """Get information about a specific node in the workflow, - including class source if it's a zntrack node. +def available_nodes() -> dict[str, list[str]]: + """Get all available ZnTrack nodes in the current environment. + + The nodes are sorted by their module names. """ - import importlib - import inspect - import shlex - - import dvc.api - - # Load DVC graph - fs = dvc.api.DVCFileSystem() - graph = fs.repo.index.graph - - # Find the node by name - matching_nodes = [x for x in graph.nodes if x.addressing == node] - if not matching_nodes: - return {"error": f"Node '{node}' not found."} - - dvc_node = matching_nodes[0] - cmd = dvc_node.cmd - - # Parse command with shlex to properly split quoted args etc. - parts = shlex.split(cmd) - - if len(parts) >= 3 and parts[0] == "zntrack" and parts[1] == "run": - class_path = parts[2] - try: - module_path, class_name = class_path.rsplit(".", 1) - module = importlib.import_module(module_path) - cls = getattr(module, class_name) - source = inspect.getsource(cls) - return { - "node": node, - "cmd": cmd, - "module": module_path, - "class": class_name, - "source": source, - } - except Exception as e: - return { - "node": node, - "cmd": cmd, - "error": f"Failed to import or inspect class: {e}", - } + from zntrack.entrypoints import get_registered_nodes + return get_registered_nodes() + +@mcp.tool +def node_info(path: str, name: str) -> dict: + """Get information about a specific ZnTrack node. + + Attributes + ---------- + path : str + The module path of the node, e.g. "zntrack.examples" + name : str + The name of the node, e.g. "ParamsToOuts" + + """ + try: + return analyze_node(path, name) + except (ImportError, AttributeError) as e: + return {"error": str(e)} + + +@mcp.tool +def zntrack_documentation() -> dict[str, str]: + """Get resources on how to build a graph.""" return { - "node": node, - "cmd": cmd, - "info": "Command is not a recognized 'zntrack run ' pattern.", + "How to build a graph": "docs://graph/getting-started", + "How to include groups into a graph": "docs://graph/with-groups", + "How to write a custom node": "docs://node/getting-started", } +@mcp.resource("docs://graph/getting-started") +def graph_getting_started() -> str: + """Get documentation on how to build a graph.""" + file = Path(__file__).parent / "resources" / "graph_getting_started.md" + return file.read_text() + +@mcp.resource("docs://graph/with-groups") +def graph_with_groups() -> str: + """Get documentation on how to build a graph with groups.""" + file = Path(__file__).parent / "resources" / "graph_with_groups.md" + return file.read_text() + +@mcp.resource("docs://node/getting-started") +def node_getting_started() -> str: + """Get documentation on how to use ZnTrack nodes.""" + file = Path(__file__).parent / "resources" / "node_getting_started.md" + return file.read_text() + + @mcp.tool -def node_results(node: str, attr: str) -> dict: - """Get the value of a specific attribute from a zntrack node.""" - import zntrack +def get_project_groups(project_dir: str) -> list[tuple[str, ...]]: + """List all groups that are in the current project. + Group names are tuples of nested groups, like ('group1', 'subgroup1'). + + Parameters + ---------- + project_dir : str + The (absolute)path to "main.py" file containing "project = zntrack.Project()" instance. + """ + sys.path.insert(0, project_dir) + from main import project + + return list(project.groups.keys()) + +@mcp.tool +def get_all_nodes(project_dir: str) -> list[str]: + """List all nodes in the current project. + + Parameters + ---------- + project_dir : str + The (absolute)path to "main.py" file containing "project = zntrack.Project()" instance. + """ + sys.path.insert(0, project_dir) + from main import project + + return [x["value"].name for _, x in project.nodes(data=True)] - instance = zntrack.from_rev(node) - if not hasattr(instance, attr): - return {"error": f"Node '{node}' does not have attribute '{attr}'."} +@mcp.tool +def get_nodes_in_group(group: tuple[str, ...], project_dir: str) -> dict: + """List all nodes in a specific group.""" + + sys.path.insert(0, project_dir) + from main import project + + try: + node_names = [project.nodes[x]["value"].name for x in project.groups[group].uuids] + return {"group": group, + "nodes": node_names} + except KeyError: + return {"error": f"Group {group} not found."} + +@mcp.tool +def get_connections(name: str, project_dir: str) -> dict: + """Get all connections for a specific node.""" + sys.path.insert(0, project_dir) + from main import project - value = getattr(instance, attr) - return {"repr": repr(value), "type": str(type(value))} + node_uuid = [uuid for uuid, x in project.nodes(data=True) if x["value"].name == name][0] + if not node_uuid: + return {"error": f"Node {name} not found."} + successors_uuid = list(project.successors(node_uuid)) + predecessors_uuid = list(project.predecessors(node_uuid)) + successors = [project.nodes[uuid]["value"].name for uuid in successors_uuid] + predecessors = [project.nodes[uuid]["value"].name for uuid in predecessors_uuid] + + return { + "node": name, + "successors": successors, + "predecessors": predecessors, + } @mcp.tool -def run_node(node: str | None = None) -> dict: - """Run a specific node.""" - import subprocess - - if node is None: - result = subprocess.run(["dvc", "repro"], capture_output=True, text=True) - else: - result = subprocess.run(["dvc", "repro", node], capture_output=True, text=True) - if result.returncode != 0: - return {"error": f"Failed to run node '{node}': {result.stderr}"} - - return {"message": f"Node '{node}' executed successfully.", "output": result.stdout} +def get_node_by_name(name: str, project_dir: str) -> dict: + """Get a node by its name.""" + import zntrack + try: + node = zntrack.from_rev(name, remote=project_dir) + except Exception as e: + return {"error": str(e)} + return { + "cls": node.__class__.__name__, + "module": node.__module__, + } From 4e369ee58231e0ee86ce415cc42fbf5650a7e4c6 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Wed, 6 Aug 2025 09:30:24 +0000 Subject: [PATCH 5/7] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- zntrack/__init__.py | 3 +- zntrack/entrypoints.py | 15 ++--- zntrack/examples/__init__.py | 1 - .../mcp/resources/graph_getting_started.md | 2 +- zntrack/mcp/resources/graph_with_groups.md | 2 +- zntrack/mcp/server.py | 62 +++++++++++-------- 6 files changed, 44 insertions(+), 41 deletions(-) diff --git a/zntrack/__init__.py b/zntrack/__init__.py index b4307853..1b6c6870 100644 --- a/zntrack/__init__.py +++ b/zntrack/__init__.py @@ -2,8 +2,7 @@ import logging import sys -from zntrack import config -from zntrack import entrypoints +from zntrack import config, entrypoints from zntrack.add import add from zntrack.apply import apply from zntrack.config import NOT_AVAILABLE, FieldTypes diff --git a/zntrack/entrypoints.py b/zntrack/entrypoints.py index b211a6c6..43f3cc81 100644 --- a/zntrack/entrypoints.py +++ b/zntrack/entrypoints.py @@ -7,7 +7,6 @@ import importlib import importlib.metadata import logging -import typing as t from collections import defaultdict log = logging.getLogger(__name__) @@ -16,31 +15,27 @@ def get_registered_nodes(group: str = "zntrack.nodes") -> dict[str, list[str]]: """Get all packages that registered into [project.entry-points.'zntrack.nodes'].""" registered_nodes = defaultdict(list) - + try: # Get all entry points for the 'zntrack.nodes' group entry_points = importlib.metadata.entry_points(group=group) - + for entry_point in entry_points: try: # Load the function registered at this entry point nodes_func = entry_point.load() - + # Call the function to get the dictionary of module -> node names nodes_dict = nodes_func() for module_name, node_names in nodes_dict.items(): registered_nodes[module_name].extend(node_names) - except Exception as e: - log.error( - f"Failed to load entry point '{entry_point.name}': {e}" - ) + log.error(f"Failed to load entry point '{entry_point.name}': {e}") continue - + except Exception as e: log.error(f"Failed to discover entry points: {e}") return dict(registered_nodes) - diff --git a/zntrack/examples/__init__.py b/zntrack/examples/__init__.py index 43069c6b..ccbc5899 100644 --- a/zntrack/examples/__init__.py +++ b/zntrack/examples/__init__.py @@ -60,4 +60,3 @@ def nodes() -> dict[str, list[str]]: """Return the available nodes, grouped into categories.""" return {"zntrack.examples": __all__} - diff --git a/zntrack/mcp/resources/graph_getting_started.md b/zntrack/mcp/resources/graph_getting_started.md index 2f6d9bec..2704efba 100644 --- a/zntrack/mcp/resources/graph_getting_started.md +++ b/zntrack/mcp/resources/graph_getting_started.md @@ -10,4 +10,4 @@ with project: if __name__ == "__main__": project.build() -``` \ No newline at end of file +``` diff --git a/zntrack/mcp/resources/graph_with_groups.md b/zntrack/mcp/resources/graph_with_groups.md index efd9fc58..d4f9665a 100644 --- a/zntrack/mcp/resources/graph_with_groups.md +++ b/zntrack/mcp/resources/graph_with_groups.md @@ -15,4 +15,4 @@ with project.group("group1", "nested"): if __name__ == "__main__": project.build() -``` \ No newline at end of file +``` diff --git a/zntrack/mcp/server.py b/zntrack/mcp/server.py index 439f2f49..b576e0cb 100644 --- a/zntrack/mcp/server.py +++ b/zntrack/mcp/server.py @@ -1,29 +1,26 @@ # server.py -import sys -from fastmcp import FastMCP -from collections import defaultdict - -import importlib import dataclasses +import importlib import inspect -from typing import get_type_hints, Protocol +import sys +from collections import defaultdict from pathlib import Path +from typing import Protocol, get_type_hints + +from fastmcp import FastMCP -import importlib -import dataclasses from zntrack.config import FIELD_TYPE -from typing import get_type_hints -import importlib from zntrack.entrypoints import get_registered_nodes mcp = FastMCP("ZnTrack 🚀") + def analyze_node(path: str, name: str) -> dict: module = importlib.import_module(path) node_class = getattr(module, name) docs = node_class.__doc__ - + fields_by_type = defaultdict(list) type_hints = get_type_hints(node_class) @@ -49,22 +46,22 @@ def analyze_node(path: str, name: str) -> dict: # Properties if isinstance(attr, property): - return_type = get_type_hints(attr.fget).get('return', None) + return_type = get_type_hints(attr.fget).get("return", None) methods["properties"][attr_name] = repr(return_type) # Class methods elif inspect.ismethod(attr) and getattr(attr, "__self__", None) is node_class: - return_type = get_type_hints(attr).get('return', None) + return_type = get_type_hints(attr).get("return", None) methods["class_methods"][attr_name] = repr(return_type) # Static methods elif isinstance(inspect.getattr_static(node_class, attr_name), staticmethod): - return_type = get_type_hints(attr).get('return', None) + return_type = get_type_hints(attr).get("return", None) methods["static_methods"][attr_name] = repr(return_type) # Instance methods elif inspect.isfunction(attr): - return_type = get_type_hints(attr).get('return', None) + return_type = get_type_hints(attr).get("return", None) methods["instance_methods"][attr_name] = repr(return_type) return { @@ -75,10 +72,11 @@ def analyze_node(path: str, name: str) -> dict: "methods": methods, } + @mcp.tool def get_interfaces() -> dict[str, list[str]]: """Get all available ZnTrack interfaces in the current environment. - + The interfaces are sorted by their module names. """ return get_registered_nodes(group="zntrack.interfaces") @@ -113,8 +111,10 @@ def check_interface(interface_path: str, interface_name: str) -> dict[str, bool] node_class = getattr(node_module, node_name) # Check that all protocol methods exist and are callable - if not all(hasattr(node_class, name) and callable(getattr(node_class, name)) - for name in required_attrs): + if not all( + hasattr(node_class, name) and callable(getattr(node_class, name)) + for name in required_attrs + ): continue for name, proto_func in required_attrs.items(): @@ -141,27 +141,29 @@ def check_interface(interface_path: str, interface_name: str) -> dict[str, bool] return supported_nodes + @mcp.tool def available_nodes() -> dict[str, list[str]]: """Get all available ZnTrack nodes in the current environment. - + The nodes are sorted by their module names. """ from zntrack.entrypoints import get_registered_nodes + return get_registered_nodes() - + @mcp.tool def node_info(path: str, name: str) -> dict: """Get information about a specific ZnTrack node. - + Attributes ---------- path : str The module path of the node, e.g. "zntrack.examples" name : str The name of the node, e.g. "ParamsToOuts" - + """ try: return analyze_node(path, name) @@ -185,12 +187,14 @@ def graph_getting_started() -> str: file = Path(__file__).parent / "resources" / "graph_getting_started.md" return file.read_text() + @mcp.resource("docs://graph/with-groups") def graph_with_groups() -> str: """Get documentation on how to build a graph with groups.""" file = Path(__file__).parent / "resources" / "graph_with_groups.md" return file.read_text() + @mcp.resource("docs://node/getting-started") def node_getting_started() -> str: """Get documentation on how to use ZnTrack nodes.""" @@ -213,6 +217,7 @@ def get_project_groups(project_dir: str) -> list[tuple[str, ...]]: return list(project.groups.keys()) + @mcp.tool def get_all_nodes(project_dir: str) -> list[str]: """List all nodes in the current project. @@ -227,6 +232,7 @@ def get_all_nodes(project_dir: str) -> list[str]: return [x["value"].name for _, x in project.nodes(data=True)] + @mcp.tool def get_nodes_in_group(group: tuple[str, ...], project_dir: str) -> dict: """List all nodes in a specific group.""" @@ -236,18 +242,20 @@ def get_nodes_in_group(group: tuple[str, ...], project_dir: str) -> dict: try: node_names = [project.nodes[x]["value"].name for x in project.groups[group].uuids] - return {"group": group, - "nodes": node_names} + return {"group": group, "nodes": node_names} except KeyError: return {"error": f"Group {group} not found."} - + + @mcp.tool def get_connections(name: str, project_dir: str) -> dict: """Get all connections for a specific node.""" sys.path.insert(0, project_dir) from main import project - node_uuid = [uuid for uuid, x in project.nodes(data=True) if x["value"].name == name][0] + node_uuid = [uuid for uuid, x in project.nodes(data=True) if x["value"].name == name][ + 0 + ] if not node_uuid: return {"error": f"Node {name} not found."} successors_uuid = list(project.successors(node_uuid)) @@ -262,10 +270,12 @@ def get_connections(name: str, project_dir: str) -> dict: "predecessors": predecessors, } + @mcp.tool def get_node_by_name(name: str, project_dir: str) -> dict: """Get a node by its name.""" import zntrack + try: node = zntrack.from_rev(name, remote=project_dir) except Exception as e: From ff9294f057cb143fddae30c9b4011753c35e2435 Mon Sep 17 00:00:00 2001 From: Fabian Zills Date: Tue, 12 Aug 2025 16:08:53 +0200 Subject: [PATCH 6/7] wip --- zntrack/entrypoints.py | 3 +- zntrack/mcp/server.py | 543 ++++++++++++++++++++++++++--------------- 2 files changed, 351 insertions(+), 195 deletions(-) diff --git a/zntrack/entrypoints.py b/zntrack/entrypoints.py index 43f3cc81..ecd93efb 100644 --- a/zntrack/entrypoints.py +++ b/zntrack/entrypoints.py @@ -10,8 +10,6 @@ from collections import defaultdict log = logging.getLogger(__name__) - - def get_registered_nodes(group: str = "zntrack.nodes") -> dict[str, list[str]]: """Get all packages that registered into [project.entry-points.'zntrack.nodes'].""" registered_nodes = defaultdict(list) @@ -29,6 +27,7 @@ def get_registered_nodes(group: str = "zntrack.nodes") -> dict[str, list[str]]: nodes_dict = nodes_func() for module_name, node_names in nodes_dict.items(): + module_name = module_name.replace("-", "_") # Normalize module names registered_nodes[module_name].extend(node_names) except Exception as e: diff --git a/zntrack/mcp/server.py b/zntrack/mcp/server.py index b576e0cb..de5e947b 100644 --- a/zntrack/mcp/server.py +++ b/zntrack/mcp/server.py @@ -1,7 +1,7 @@ # server.py import dataclasses -import importlib +import importlib.metadata import inspect import sys from collections import defaultdict @@ -15,12 +15,98 @@ mcp = FastMCP("ZnTrack 🚀") +@mcp.tool +def get_graph_getting_started() -> str: + """Get documentation on how to build a graph.""" + file = Path(__file__).parent / "resources" / "graph_getting_started.md" + return file.read_text() + +@mcp.tool +def get_graph_with_groups() -> str: + """Get documentation on how to build a graph with groups.""" + file = Path(__file__).parent / "resources" / "graph_with_groups.md" + return file.read_text() + +@mcp.tool +def get_node_getting_started() -> str: + """Get documentation on how to use ZnTrack nodes.""" + file = Path(__file__).parent / "resources" / "node_getting_started.md" + return file.read_text() + +@mcp.tool +def get_package_info() -> dict[str, str]: + """Get all packages that provide ZnTrack Nodes.""" + nodes = get_registered_nodes("zntrack.nodes") + # get package description + package_info = {} + for package, _ in nodes.items(): + try: + metadata = importlib.metadata.metadata(package) + package_info[package] = metadata.get("Summary", "No description available.") + except importlib.metadata.PackageNotFoundError: + package_info[package] = "Package not found." + + return package_info + +@mcp.tool +def get_node_list(package: str) -> list[str]: + """Get all nodes provided by a specific package.""" + nodes = get_registered_nodes("zntrack.nodes") + if package not in nodes: + return [f"Package '{package}' not found."] + return sorted(nodes[package]) + +@mcp.tool +def get_interfaces_list(package: str) -> list[str]: + """Get interfaces that define how nodes can interact with each other.""" + interfaces = get_registered_nodes(group="zntrack.interfaces") + if package not in interfaces: + return [f"Package '{package}' not found."] + return sorted(interfaces[package]) + +@mcp.tool +def get_interface_info(package: str, interface: str) -> dict: + """Get the source code of a specific ZnTrack interface.""" + interfaces = get_registered_nodes(group="zntrack.interfaces") + if package not in interfaces or interface not in interfaces[package]: + return {"error": f"Interface '{interface}' not found in package '{package}'."} + + try: + module = importlib.import_module(f"{package}.interfaces") + interface_class = getattr(module, interface) + source = inspect.getsource(interface_class) + return { + "source": source, + } + except Exception as e: + return {"error": str(e)} -def analyze_node(path: str, name: str) -> dict: - module = importlib.import_module(path) - node_class = getattr(module, name) - docs = node_class.__doc__ +@mcp.tool +def get_node_info(package: str, node: str, detailed: bool = False) -> dict: + """Get information about a specific ZnTrack node. + + Parameters + ---------- + package : str + The package name, e.g. "ipsuite" + node : str + The node class name, e.g. "ASEGeoOpt" + detailed : bool + If True, include detailed information about fields and methods. + """ + try: + module = importlib.import_module(package) + node_class = getattr(module, node) + except (ImportError, AttributeError) as e: + return {"error": str(e)} + docs = node_class.__doc__ or "No documentation available." + if not detailed: + return { + "docs": docs, + "name": node, + "module": package, + } fields_by_type = defaultdict(list) type_hints = get_type_hints(node_class) @@ -66,221 +152,292 @@ def analyze_node(path: str, name: str) -> dict: return { "docs": docs, - "name": name, - "module": path, + "name": node, + "module": package, "fields": fields_by_type, "methods": methods, } @mcp.tool -def get_interfaces() -> dict[str, list[str]]: - """Get all available ZnTrack interfaces in the current environment. +def get_docs_diffusion() -> str: + """Additional information when computing self diffusion.""" + return "It is important to run the simulation long enough. For water, at least 1 ns, for more viscous liquids, up to 50 ns or more " + +# @mcp.resource("docs://build-workflow") +# def build_workflow() -> list[str]: +# """How to build a workflow with ZnTrack nodes.""" +# # TODO: setup a git repository, uv / git / dvc init ... +# steps = [ +# "check how zntrack graphs work via 'get_graph_getting_started'", +# "list all available packages that export nodes in the current environment via 'get_package_info'", +# "list all available nodes in a specific package that suites the task via 'get_node_list'", +# "select nodes that fit and get their information via 'get_node_info'", +# "propose a workflow by connecting nodes together", +# "check if the workflows complexity justifies using groups via 'get_graph_with_groups'", +# ] +# return steps + +# def analyze_node(path: str, name: str) -> dict: +# module = importlib.import_module(path) +# node_class = getattr(module, name) +# docs = node_class.__doc__ + +# fields_by_type = defaultdict(list) +# type_hints = get_type_hints(node_class) + +# # Collect dataclass field names +# dataclass_field_names = {f.name for f in dataclasses.fields(node_class)} +# for field in dataclasses.fields(node_class): +# field_type = field.metadata.get(FIELD_TYPE) +# if field_type is not None: +# hint = type_hints.get(field.name, None) +# fields_by_type[field_type].append((field.name, repr(hint))) + +# # Collect other members +# methods = { +# "instance_methods": {}, +# "class_methods": {}, +# "static_methods": {}, +# "properties": {}, +# } + +# for attr_name, attr in inspect.getmembers(node_class): +# if attr_name.startswith("__") or attr_name in dataclass_field_names: +# continue + +# # Properties +# if isinstance(attr, property): +# return_type = get_type_hints(attr.fget).get("return", None) +# methods["properties"][attr_name] = repr(return_type) + +# # Class methods +# elif inspect.ismethod(attr) and getattr(attr, "__self__", None) is node_class: +# return_type = get_type_hints(attr).get("return", None) +# methods["class_methods"][attr_name] = repr(return_type) + +# # Static methods +# elif isinstance(inspect.getattr_static(node_class, attr_name), staticmethod): +# return_type = get_type_hints(attr).get("return", None) +# methods["static_methods"][attr_name] = repr(return_type) + +# # Instance methods +# elif inspect.isfunction(attr): +# return_type = get_type_hints(attr).get("return", None) +# methods["instance_methods"][attr_name] = repr(return_type) + +# return { +# "docs": docs, +# "name": name, +# "module": path, +# "fields": fields_by_type, +# "methods": methods, +# } + + + +# @mcp.tool +# def check_interface(interface_path: str, interface_name: str) -> dict[str, bool]: +# """Check all available nodes that implement a specific interface.""" +# """Check all available nodes that implement a specific interface.""" +# interface_module = importlib.import_module(interface_path) +# interface_class = getattr(interface_module, interface_name) + +# supported_nodes = {} + +# if not isinstance(interface_class, type) or not issubclass(interface_class, Protocol): +# raise TypeError(f"{interface_name} is not a Protocol.") + +# # Get required method names from the protocol +# required_attrs = { +# name: attr +# for name, attr in interface_class.__dict__.items() +# if callable(attr) and not name.startswith("_") +# } + +# registered_nodes = get_registered_nodes() +# # TODO: this might not be correct all the time. E.g. `ipsuite.MACEMPModel` has `HasAtoms` altough it should not +# for module_name, node_names in registered_nodes.items(): +# for node_name in node_names: +# full_name = f"{module_name}.{node_name}" +# try: +# node_module = importlib.import_module(module_name) +# node_class = getattr(node_module, node_name) + +# # Check that all protocol methods exist and are callable +# if not all( +# hasattr(node_class, name) and callable(getattr(node_class, name)) +# for name in required_attrs +# ): +# continue + +# for name, proto_func in required_attrs.items(): +# proto_sig = inspect.signature(proto_func) +# node_func = getattr(node_class, name, None) + +# if node_func is None: +# continue + +# try: +# node_sig = inspect.signature(node_func) +# except ValueError: +# continue + +# # You can go deeper here: check param names/types/return type compatibility +# # For now, we just check that all parameters are present +# if len(proto_sig.parameters) > len(node_sig.parameters): +# continue + +# supported_nodes[full_name] = True + +# except Exception: +# pass + +# return supported_nodes + + +# @mcp.tool +# def available_nodes() -> dict[str, list[str]]: +# """Get all available ZnTrack nodes in the current environment. - The interfaces are sorted by their module names. - """ - return get_registered_nodes(group="zntrack.interfaces") +# The nodes are sorted by their module names. +# """ +# from zntrack.entrypoints import get_registered_nodes +# return get_registered_nodes() -@mcp.tool -def check_interface(interface_path: str, interface_name: str) -> dict[str, bool]: - """Check all available nodes that implement a specific interface.""" - """Check all available nodes that implement a specific interface.""" - interface_module = importlib.import_module(interface_path) - interface_class = getattr(interface_module, interface_name) - - supported_nodes = {} - - if not isinstance(interface_class, type) or not issubclass(interface_class, Protocol): - raise TypeError(f"{interface_name} is not a Protocol.") - - # Get required method names from the protocol - required_attrs = { - name: attr - for name, attr in interface_class.__dict__.items() - if callable(attr) and not name.startswith("_") - } - registered_nodes = get_registered_nodes() - # TODO: this might not be correct all the time. E.g. `ipsuite.MACEMPModel` has `HasAtoms` altough it should not - for module_name, node_names in registered_nodes.items(): - for node_name in node_names: - full_name = f"{module_name}.{node_name}" - try: - node_module = importlib.import_module(module_name) - node_class = getattr(node_module, node_name) +# @mcp.tool +# def node_info(path: str, name: str) -> dict: +# """Get information about a specific ZnTrack node. - # Check that all protocol methods exist and are callable - if not all( - hasattr(node_class, name) and callable(getattr(node_class, name)) - for name in required_attrs - ): - continue +# Attributes +# ---------- +# path : str +# The module path of the node, e.g. "zntrack.examples" +# name : str +# The name of the node, e.g. "ParamsToOuts" - for name, proto_func in required_attrs.items(): - proto_sig = inspect.signature(proto_func) - node_func = getattr(node_class, name, None) +# """ +# try: +# return analyze_node(path, name) +# except (ImportError, AttributeError) as e: +# return {"error": str(e)} - if node_func is None: - continue - try: - node_sig = inspect.signature(node_func) - except ValueError: - continue +# @mcp.tool +# def zntrack_documentation() -> dict[str, str]: +# """Get resources on how to build a graph.""" +# return { +# "How to build a graph": "docs://graph/getting-started", +# "How to include groups into a graph": "docs://graph/with-groups", +# "How to write a custom node": "docs://node/getting-started", +# } - # You can go deeper here: check param names/types/return type compatibility - # For now, we just check that all parameters are present - if len(proto_sig.parameters) > len(node_sig.parameters): - continue - supported_nodes[full_name] = True +# @mcp.resource("docs://graph/getting-started") +# def graph_getting_started() -> str: +# """Get documentation on how to build a graph.""" +# file = Path(__file__).parent / "resources" / "graph_getting_started.md" +# return file.read_text() + + +# @mcp.resource("docs://graph/with-groups") +# def graph_with_groups() -> str: +# """Get documentation on how to build a graph with groups.""" +# file = Path(__file__).parent / "resources" / "graph_with_groups.md" +# return file.read_text() + + +# @mcp.resource("docs://node/getting-started") +# def node_getting_started() -> str: +# """Get documentation on how to use ZnTrack nodes.""" +# file = Path(__file__).parent / "resources" / "node_getting_started.md" +# return file.read_text() - except Exception: - pass - return supported_nodes +# @mcp.tool +# def get_project_groups(project_dir: str) -> list[tuple[str, ...]]: +# """List all groups that are in the current project. +# Group names are tuples of nested groups, like ('group1', 'subgroup1'). + +# Parameters +# ---------- +# project_dir : str +# The (absolute)path to "main.py" file containing "project = zntrack.Project()" instance. +# """ +# sys.path.insert(0, project_dir) +# from main import project +# return list(project.groups.keys()) -@mcp.tool -def available_nodes() -> dict[str, list[str]]: - """Get all available ZnTrack nodes in the current environment. - The nodes are sorted by their module names. - """ - from zntrack.entrypoints import get_registered_nodes +# @mcp.tool +# def get_all_nodes(project_dir: str) -> list[str]: +# """List all nodes in the current project. - return get_registered_nodes() +# Parameters +# ---------- +# project_dir : str +# The (absolute)path to "main.py" file containing "project = zntrack.Project()" instance. +# """ +# sys.path.insert(0, project_dir) +# from main import project +# return [x["value"].name for _, x in project.nodes(data=True)] -@mcp.tool -def node_info(path: str, name: str) -> dict: - """Get information about a specific ZnTrack node. - Attributes - ---------- - path : str - The module path of the node, e.g. "zntrack.examples" - name : str - The name of the node, e.g. "ParamsToOuts" +# @mcp.tool +# def get_nodes_in_group(group: tuple[str, ...], project_dir: str) -> dict: +# """List all nodes in a specific group.""" - """ - try: - return analyze_node(path, name) - except (ImportError, AttributeError) as e: - return {"error": str(e)} +# sys.path.insert(0, project_dir) +# from main import project +# try: +# node_names = [project.nodes[x]["value"].name for x in project.groups[group].uuids] +# return {"group": group, "nodes": node_names} +# except KeyError: +# return {"error": f"Group {group} not found."} -@mcp.tool -def zntrack_documentation() -> dict[str, str]: - """Get resources on how to build a graph.""" - return { - "How to build a graph": "docs://graph/getting-started", - "How to include groups into a graph": "docs://graph/with-groups", - "How to write a custom node": "docs://node/getting-started", - } +# @mcp.tool +# def get_connections(name: str, project_dir: str) -> dict: +# """Get all connections for a specific node.""" +# sys.path.insert(0, project_dir) +# from main import project + +# node_uuid = [uuid for uuid, x in project.nodes(data=True) if x["value"].name == name][ +# 0 +# ] +# if not node_uuid: +# return {"error": f"Node {name} not found."} +# successors_uuid = list(project.successors(node_uuid)) +# predecessors_uuid = list(project.predecessors(node_uuid)) + +# successors = [project.nodes[uuid]["value"].name for uuid in successors_uuid] +# predecessors = [project.nodes[uuid]["value"].name for uuid in predecessors_uuid] + +# return { +# "node": name, +# "successors": successors, +# "predecessors": predecessors, +# } + + +# @mcp.tool +# def get_node_by_name(name: str, project_dir: str) -> dict: +# """Get a node by its name.""" +# import zntrack + +# try: +# node = zntrack.from_rev(name, remote=project_dir) +# except Exception as e: +# return {"error": str(e)} +# return { +# "cls": node.__class__.__name__, +# "module": node.__module__, +# } -@mcp.resource("docs://graph/getting-started") -def graph_getting_started() -> str: - """Get documentation on how to build a graph.""" - file = Path(__file__).parent / "resources" / "graph_getting_started.md" - return file.read_text() - - -@mcp.resource("docs://graph/with-groups") -def graph_with_groups() -> str: - """Get documentation on how to build a graph with groups.""" - file = Path(__file__).parent / "resources" / "graph_with_groups.md" - return file.read_text() - - -@mcp.resource("docs://node/getting-started") -def node_getting_started() -> str: - """Get documentation on how to use ZnTrack nodes.""" - file = Path(__file__).parent / "resources" / "node_getting_started.md" - return file.read_text() - - -@mcp.tool -def get_project_groups(project_dir: str) -> list[tuple[str, ...]]: - """List all groups that are in the current project. - Group names are tuples of nested groups, like ('group1', 'subgroup1'). - - Parameters - ---------- - project_dir : str - The (absolute)path to "main.py" file containing "project = zntrack.Project()" instance. - """ - sys.path.insert(0, project_dir) - from main import project - - return list(project.groups.keys()) - - -@mcp.tool -def get_all_nodes(project_dir: str) -> list[str]: - """List all nodes in the current project. - - Parameters - ---------- - project_dir : str - The (absolute)path to "main.py" file containing "project = zntrack.Project()" instance. - """ - sys.path.insert(0, project_dir) - from main import project - - return [x["value"].name for _, x in project.nodes(data=True)] - - -@mcp.tool -def get_nodes_in_group(group: tuple[str, ...], project_dir: str) -> dict: - """List all nodes in a specific group.""" - - sys.path.insert(0, project_dir) - from main import project - - try: - node_names = [project.nodes[x]["value"].name for x in project.groups[group].uuids] - return {"group": group, "nodes": node_names} - except KeyError: - return {"error": f"Group {group} not found."} - - -@mcp.tool -def get_connections(name: str, project_dir: str) -> dict: - """Get all connections for a specific node.""" - sys.path.insert(0, project_dir) - from main import project - - node_uuid = [uuid for uuid, x in project.nodes(data=True) if x["value"].name == name][ - 0 - ] - if not node_uuid: - return {"error": f"Node {name} not found."} - successors_uuid = list(project.successors(node_uuid)) - predecessors_uuid = list(project.predecessors(node_uuid)) - - successors = [project.nodes[uuid]["value"].name for uuid in successors_uuid] - predecessors = [project.nodes[uuid]["value"].name for uuid in predecessors_uuid] - - return { - "node": name, - "successors": successors, - "predecessors": predecessors, - } - - -@mcp.tool -def get_node_by_name(name: str, project_dir: str) -> dict: - """Get a node by its name.""" - import zntrack - - try: - node = zntrack.from_rev(name, remote=project_dir) - except Exception as e: - return {"error": str(e)} - return { - "cls": node.__class__.__name__, - "module": node.__module__, - } +if __name__ == "__main__": + mcp.run() From 8ce3475d69e1f5ec1ee56505f27cf6c67a8549ef Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 12 Aug 2025 14:09:10 +0000 Subject: [PATCH 7/7] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- zntrack/entrypoints.py | 2 ++ zntrack/mcp/server.py | 15 +++++++++++---- 2 files changed, 13 insertions(+), 4 deletions(-) diff --git a/zntrack/entrypoints.py b/zntrack/entrypoints.py index ecd93efb..a1602c9d 100644 --- a/zntrack/entrypoints.py +++ b/zntrack/entrypoints.py @@ -10,6 +10,8 @@ from collections import defaultdict log = logging.getLogger(__name__) + + def get_registered_nodes(group: str = "zntrack.nodes") -> dict[str, list[str]]: """Get all packages that registered into [project.entry-points.'zntrack.nodes'].""" registered_nodes = defaultdict(list) diff --git a/zntrack/mcp/server.py b/zntrack/mcp/server.py index de5e947b..2c277238 100644 --- a/zntrack/mcp/server.py +++ b/zntrack/mcp/server.py @@ -3,10 +3,9 @@ import dataclasses import importlib.metadata import inspect -import sys from collections import defaultdict from pathlib import Path -from typing import Protocol, get_type_hints +from typing import get_type_hints from fastmcp import FastMCP @@ -15,24 +14,28 @@ mcp = FastMCP("ZnTrack 🚀") + @mcp.tool def get_graph_getting_started() -> str: """Get documentation on how to build a graph.""" file = Path(__file__).parent / "resources" / "graph_getting_started.md" return file.read_text() + @mcp.tool def get_graph_with_groups() -> str: """Get documentation on how to build a graph with groups.""" file = Path(__file__).parent / "resources" / "graph_with_groups.md" return file.read_text() + @mcp.tool def get_node_getting_started() -> str: """Get documentation on how to use ZnTrack nodes.""" file = Path(__file__).parent / "resources" / "node_getting_started.md" return file.read_text() + @mcp.tool def get_package_info() -> dict[str, str]: """Get all packages that provide ZnTrack Nodes.""" @@ -48,6 +51,7 @@ def get_package_info() -> dict[str, str]: return package_info + @mcp.tool def get_node_list(package: str) -> list[str]: """Get all nodes provided by a specific package.""" @@ -56,6 +60,7 @@ def get_node_list(package: str) -> list[str]: return [f"Package '{package}' not found."] return sorted(nodes[package]) + @mcp.tool def get_interfaces_list(package: str) -> list[str]: """Get interfaces that define how nodes can interact with each other.""" @@ -64,6 +69,7 @@ def get_interfaces_list(package: str) -> list[str]: return [f"Package '{package}' not found."] return sorted(interfaces[package]) + @mcp.tool def get_interface_info(package: str, interface: str) -> dict: """Get the source code of a specific ZnTrack interface.""" @@ -81,10 +87,11 @@ def get_interface_info(package: str, interface: str) -> dict: except Exception as e: return {"error": str(e)} + @mcp.tool def get_node_info(package: str, node: str, detailed: bool = False) -> dict: """Get information about a specific ZnTrack node. - + Parameters ---------- package : str @@ -164,6 +171,7 @@ def get_docs_diffusion() -> str: """Additional information when computing self diffusion.""" return "It is important to run the simulation long enough. For water, at least 1 ns, for more viscous liquids, up to 50 ns or more " + # @mcp.resource("docs://build-workflow") # def build_workflow() -> list[str]: # """How to build a workflow with ZnTrack nodes.""" @@ -235,7 +243,6 @@ def get_docs_diffusion() -> str: # } - # @mcp.tool # def check_interface(interface_path: str, interface_name: str) -> dict[str, bool]: # """Check all available nodes that implement a specific interface."""