QC_JSON_Schema
A JSON Schema for Quantum Chemistry
High Level Aspirations
In order to help define the overall scope and direction of the specification several high level goals will be pursued:
- Ability to connect to visualizers and GUI's
- Connect to existing Workflows such as ASE
- Transfer data between QM programs (Orbitals, Densities, etc)
- Provide a framework for QM API access
Partners
The following is a list of programs that have agreed to implement this JSON specification once a stable version has been released. If do not see your code here and would like to be part of the project, get in touch!
Visualizers
Quantum Chemistry Engines
Governance
This project is currently managed by the following members:
- Marcus D. Hanwell - KitWare
- Bert de Jong - LBNL
- Daniel G. A. Smith - MolSSI
- Aaron Virshup - AutoDesk
This management group will serve as a nexus for writing the schema and facilitate communication with the community.
Existing JSON Efforts
The following is a list of efforts that are very similar to the current proposed spec. The idea is to pull from this diverse group and coalesce into a single specification to prevent duplication of effort.