ASE calculator interface for FIREBALL code
Project description
Thunder ASE
Description
The interface of ASE for FIREBALL.
FIREBALL is a local-orbital ab-initio tight binding implementation of molecular dynamics. The method allows for the simulation and calculation of very large supercells of thousands of atoms or very long MD simulations with ease.
ASE is a popular python package for atomic structure modeling. ASE provide interfaces with many QM and MM software. This package is the interface for FIREBALL.
Installation
pip install git+https://github.com/thunder-dft/thunder-ase.git
Requirements
- ase
Roadmap
- v0.1: run basic fireball calculation and read basic result from it.
- v0.1.1: jupyter-notebook for examples
- v0.1.2: multiple atoms for one calculator
- v0.1.3: read fireball input to construct calculator
- v0.2: band structure calculation.
- v0.2.1: DOS calculation.
- v0.2.2: fit basis to gaussian.
- v0.2.3: write basis to mwfn.
- v0.2.4: interface to multiwfn.
- v0.3: MD calculation.
- v0.4: Fdata management.
- v0.5: interactive running.
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