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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 webpage. The following files are currently available.
molecule-schema.jsonSchema 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.
# Installation into a virtual environment.
# Once installed only the activation should be needed
python3 -m venv validate-json
source validate-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.
JSON file format normalization
There are extensions to the strict JSON format that allow for comments
or ignore additional (dangling) commas. The reformat-json.cpp tool
will read JSON files in relaxed format, but write it out in strict format.
It is also possible to change the level of indentation from -1 (all data
one long line) to any positive integer value. The original file will be
backed up (.bak added to file name) and then overwritten.
Manual compilation (it will be automatically included in the CMake build if building tools is requested during CMake configuration):
g++ -I <path/to/lammps/src> -o reformat-json reformat-json.cpp
updated by Axel Kohlmeyer, 2025-05-23