Feature Roadmap and Contribution Guide#
Feature Roadmap#
Features that are already implemented and tested#
Currently, jrystal is under active development. The following is a list of features that are already implemented and tested.
LDA functionals
Spin-restricted calculation
Total energy minimization
Band structure calculation
Smearing
Single thread calculation
Features that will be supported soon#
The following is a list of features that are planned to be implemented in the near future.
PBE functionals
Spin-unrestricted calculation
Geometry optimization
Ultrasoft Pseudopotentials
Single Program Multiple Data (SPMD) parallelization
Features that will be supported in the future#
Wannier Functions
Direct Crystal Search
Symmetry
Multiple-GPU parallelization
Contribution Guide#
We warmly welcome contributions from the community! jrystal is an open-source project, and we value contributions of all sizes - whether it’s fixing a typo in documentation or implementing a major feature. Before making contributions, we recommend:
Opening an issue to discuss proposed changes
Forking the repository and creating a feature branch
Following our code style and documentation standards
Writing tests for new features
Submitting a pull request with your changes
Career Opportunities#
We’re growing! Join our team at Sea AI Lab:
We welcome contributions from both academia and industry. Whether you’re looking to join our team or contribute as a community member, we’re excited to work with you!