vpasumarthi/PyCD
Open-source, cross-platform application supporting lattice-based kinetic Monte Carlo simulations in crystalline systems
PythonMPL-2.0
Issues
- 0
Revamp folder structure
#17 opened by vpasumarthi - 0
- 0
- 0
Compute Fe0 charge internally
#14 opened by vpasumarthi - 0
Switch from Python2 to Python3
#7 opened by vpasumarthi - 0
Avoid pickle
#2 opened by vpasumarthi - 1
Operate in fractional coordinates
#4 opened by vpasumarthi - 0
- 0
Avoid using directorySeparator
#6 opened by vpasumarthi - 0
Import POSCAR directly
#3 opened by vpasumarthi - 1
Code Linting
#5 opened by vpasumarthi - 0
- 0
write tests for both functions
#13 opened by vpasumarthi - 0
unwrap trajectory
#11 opened by vpasumarthi - 0
Binary trajectory format
#10 opened by vpasumarthi - 0
Avoid nested loop
#8 opened by vpasumarthi - 0
PBC in non-orthorhombic simulation cells
#1 opened by vpasumarthi