MAPELL (Modular And Parallel Energy Landscape Library) is a c++ software library containing energy landscape methods utilising MPI parallelisation.
Currently implemented:
- Genetic algorithm
- NEB
- BITSS
Minimisation (in the minim sub-library):
- L-BFGS
- FIRE
- Gradient descent
- Simulated annealing
Download the repository and call make.
To use in a program, compile with the -lellib flag.
For example: mpic++ -I$(ELLIB)/include -L$(ELLIB)/bin -lellib -DPARALLEL script.cpp -o run.exe
Refer to the examples for a simple demonstration of how to use the library.