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Docs-update-schema #78

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d087fae
mention yaml schema from main
PythonFZ Jun 9, 2025
798e4df
plots without dvc pull
PythonFZ Jun 9, 2025
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16 changes: 16 additions & 0 deletions docs/source/contributing.rst
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Expand Up @@ -47,6 +47,22 @@ Once you've developed your node, here's how to integrate it:
To support this, ``mlipx`` offers a `JSON Schema <https://json-schema.org/>`_-based metadata format, defined at ``mlipx/spec/mlips-schema.json``.
You can install schema support in VS Code using the CLI command: ``mlipx install-vscode-schema``.

.. dropdown:: Include the MLIP Schema in Your IDE

Most IDEs support JSON Schema validation.
If you want to include it in VS Code without using the CLI, you can use the schema from `here <https://raw.githubusercontent.com/basf/mlipx/refs/heads/main/mlipx/spec/mlips-schema.json>`_ and include it in your workspace settings:

.. code-block:: json

{
"yaml.schemas": {
"https://raw.githubusercontent.com/basf/mlipx/refs/heads/main/mlipx/spec/mlips-schema.json": [
"**/*.mlips.yaml",
"**/mlips.yaml"
]
}
}

We recommend including an ``mlips.yaml`` file in your model package at ``<your_package>/spec/mlips.yaml``.
``mlipx`` will automatically attempt to load this file and use it to inform users about the training data behind your model during comparisons.

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13 changes: 7 additions & 6 deletions mlipx/doc_utils.py
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@@ -1,11 +1,10 @@
import fnmatch
import json
import os
import pathlib

import plotly.graph_objects as go
import plotly.io as pio
import zntrack
from dvc.api import DVCFileSystem


def show(file: str) -> None:
Expand All @@ -30,13 +29,15 @@ def show(file: str) -> None:
def get_plots(name: str, url: str) -> dict[str, go.Figure]:
os.chdir(url)
pio.renderers.default = "sphinx_gallery"
with pathlib.Path("zntrack.json").open(mode="r") as f:
all_nodes = list(json.load(f).keys())
filtered_nodes = [x for x in all_nodes if fnmatch.fnmatch(x, name)]

fs = DVCFileSystem(subrepos=True)

all_nodes = [x.addressing for x in fs.repo.stage.collect()]
filtered_nodes = [x for x in all_nodes if fnmatch.fnmatch(x, name)]

node_instances = {}
for node_name in filtered_nodes:
node_instances[node_name] = zntrack.from_rev(node_name)
node_instances[node_name] = zntrack.from_rev(node_name, fs=fs)

result = node_instances[filtered_nodes[0]].compare(*node_instances.values())
return result["figures"]
2 changes: 1 addition & 1 deletion pyproject.toml
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Expand Up @@ -22,7 +22,7 @@ dependencies = [
"typer>=0.15.1",
"zndraw>=0.5.10",
"znh5md>=0.4.4",
"zntrack>=0.8.5",
"zntrack>=0.8.7",
"dvc-s3>=3.2.0",
"mpcontribs-client>=5.10.2",
"pydantic>=2.10.6",
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8 changes: 4 additions & 4 deletions uv.lock
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