All changes made to the program per version will be detailed here.
Experimental Pauli Repulsion forces: Previously, magic numbers were put in place of this force, which made stuff kind of work. Now, stuff still kind of works, but more accurately.
- Pauli repulsion forces
- Vector3 operators now pass through pybind11
__repr__for Vector3 and Atom
- Renamed Atom::updateLonePairs to spawnLonePairs
- Moved constants to header files for readability
- Implemented
coulombfunction in system.cpp
First stable release version.
- Core functionality
- Pybind11 wrapper