MISPR 0.0.4 Documentation¶
MISPR is a Python library for computational materials science and contains preset workflows for running complex hierarchical density functional theory (DFT) and classical molecular dynamics (MD) simulations to compute properties of materials.
Installation¶
Install using pip:
pip install mispr
Important
Before you can start using MISPR, there are additional steps you need to follow. Please refer to the installation guide for complete setup instructions, including any dependencies or configuration files required.
Learning Resources¶
About MISPR
Code documentation
Contributing / Reporting / Support¶
Contirbuting to MISPR can be in the form of:
Requesting or adding new workflows and features
Reporting or fixing bugs and issues
Contributing to the documentation and/or examples
If you want to add or change something in the code, you can do this by forking MISPR on GitHub and submitting a pull request.
If you submit a bug report, we will review it and move it to GitHub issues, where its progress can be tracked.
For other inquiries, please contact us at rasha.atwi@stonybrook.edu.