This folder contains files and tools for creating, modifying, and validating
files in JSON format. This is work in progress while we are adding JSON
support 

# JSON file format validation.

## JSON-Schema files

We provide schema files for the file formats that LAMMPS supports following
the specifications available on [JSON-Schema](https://json-schema.org) webpage.
The following files are currently available.

- `molecule-schema.json`  Schema file for the JSON format molecule files.

These files provide a concise description of the hierarchy and supported fields
in JSON file formats.  Thus they provide a detailed documentation and can also
be used for validating JSON files.

## Validation of JSON files

There are multiple tools for JSON file validation available.  Here are instructions
for how to use a tool called `check-jsonschema` which is available via
[PyPi](https://pypi.org/).

``` bash
# Installation into a virtual environment.
# Once installed only the activation should be needed
python3 -m venv validate-json
source validata-json/bin/activate
pip install --upgrade pip
pip install check-jsonschema

# Validation of two molecule files "rxn1.json" and "twomols.json" with "molecule-schema.json"
check-jsonschema --schemafile molecule-schema.json rxn1.json twomols.json
```

If the files are conforming there should be the output:
```
ok -- validation done
```
Otherwise details about the non-conforming fields are given.

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updated by Axel Kohlmeyer, 2025-05-22