MCDF_mpi4py

A repository containing a Python3 script for spawning parallelized atomic structure calculations using the MPI communication protocol.

The executable, mcdfgme2019.exe is not available in this repository.

The script has only been tested in UNIX Operating Systems.

Capabilities

• Level calculations for given 1-hole and 2-holes configurations

• Transition Calculations

  • Diagram Transitions
  • Auger Transitions
  • Satelite Transitions

• Spectral intensities calculations

• Interface for aiding in manual level convergence

Dependencies:

The user should have Open MPI installed in order to run the script.

The mcdfgme2019.exe should either be in the user's bin or exported in the .bashrc file. As an example:

export PATH=<path_to_MCDF_directory>:$PATH

To install the project dependencies, run:

pip install -r requirements.txt

Running the script

In order to run the script, the user should indicate the number o ranks to be used:

mpirun -n <number_of_desired_ranks> python3 runMCDF_MPI.py

For most uses, this number should be equal or greater than 2, since one of the ranks works as master.

The number of ranks is usually capped by the number of CPUs available. However, should the user desire to use a rank number bigger than the CPU number, they can use the machine's physical threads:

mpirun --use-hwthread-cpus -n <number_of_desired_ranks> python3 runMCDF_MPI.py

In this case, if -n <number_of_desired_ranks> is ommited, the maximum number of processes available will be used.

Todo

• 3+ holes calculations
• Auto configuration generator
• Exotic systems
• Change nuclear model
• Code refactoring