implemented yaml autocompletion via PyDantic json schemata

.gitignore

@@ -59,6 +59,7 @@ tmp/
 .traj
 .h5
 events.out.*
+*.schema.json
 
 # Translations
 *.mo

README.md

@@ -60,14 +60,14 @@ See the [Jax installation instructions](https://github.com/google/jax#installati
 
 In order to train a model, you need to run
 
-```python
+```bash
 apax train config.yaml
 ```
 
 We offer some input file templates to get new users started as quickly as possible.
 Simply run the following commands and add the appropriate entries in the marked fields
 
-```python
+```bash
 apax template train # use --full for a template with all input options
 ```
 
@@ -79,7 +79,7 @@ The documentation can convenienty be accessed by running `apax docs`.
 There are two ways in which `apax` models can be used for molecular dynamics out of the box.
 High performance NVT simulations using JaxMD can be started with the CLI by running
 
-```python
+```bash
 apax md config.yaml md_config.yaml
 ```
 
@@ -88,6 +88,32 @@ A template command for MD input files is provided as well.
 The second way is to use the ASE calculator provided in `apax.md`.
 
 
+## Input File Auto-Completion
+
+use the following command to generate JSON schemata for training and validation files:
+
+```bash
+apax schema
+```
+
+If you are using VSCode, you can utilize them to lint and autocomplete your input files by including them in `.vscode/settings.json`
+
+```json
+{
+    "yaml.schemas": {
+
+        "/absolute/path/to/apaxtrain.schema.json": [
+            "train.yaml"
+        ]
+        ,
+        "/absolute/path/to/apaxmd.schema.json": [
+            "md.yaml"
+        ]
+    }
+}
+```
+
+
 ## Authors
 - Moritz René Schäfer
 - Nico Segreto

apax/cli/apax_app.py

@@ -1,5 +1,6 @@
 import importlib.metadata
 import importlib.resources as pkg_resources
+import json
 import sys
 from pathlib import Path
 
@@ -93,6 +94,23 @@ def docs():
     typer.launch("https://apax.readthedocs.io/en/latest/")
 
 
+@app.command()
+def schema():
+    """
+    Generating JSON schemata for autocompletion of train/md inputs in VSCode.
+    """
+    console.print("Generating JSON schema")
+    from apax.config import Config, MDConfig
+
+    train_schema = Config.model_json_schema()
+    md_schema = MDConfig.model_json_schema()
+    with open("./apaxtrain.schema.json", "w") as f:
+        f.write(json.dumps(train_schema, indent=2))
+
+    with open("./apaxmd.schema.json", "w") as f:
+        f.write(json.dumps(md_schema, indent=2))
+
+
 @validate_app.command("train")
 def validate_train_config(
     config_path: Path = typer.Argument(