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GAtor code README
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Welcome to the GAtor genetic algorithm for molecular
crystal structure prediction
GAtor uses python 2.7 and numpy >1.9. Additionally it requires
the following python packages:
1) pymatgen
2) sci-kit learn
These can be installed simply using pip
The source code is split into modules located in ./src
An example calculation folder with further instructions for running the code
is located in ./tutorial
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Developer details
The master script which runs GAtor is located at ./src/GAtor_master.py.
This mainly deals with the parallelization and runs ./core/run_GA.py
for each parallel replica
The main script which controls the GA tasks of each parallel replica
is located at ./core/run_GA.py
The main class which constructs GA structure objects (geometry and
additional properties) is located at ./src/structures/structure.py
The main modules which generate new structures are located in
./src/mutation and ./src/crossover and can be swapped out depending
on the desired functionality