dft_managers.mpi_helpers
Contains the handling of the QE process. It can start QE, reactivate it, check if the lock file is there and finally kill QE. Needed for CSC calculations.
- dft_managers.mpi_helpers.create_hostfile(number_cores, cluster_name)[source]
Writes a host file for the mpirun. This tells mpi which nodes to ssh into and start VASP on. The format of the hist file depends on the type of MPI that is used.
- Parameters:
- number_cores: int, the number of cores that vasp runs on
- cluster_name: string, the name of the server
- Returns:
- string: name of the hostfile if not run locally and if called by master node
- dft_managers.mpi_helpers.find_path_to_mpi_command(env_vars, mpi_exe)[source]
Finds the complete path for the mpi executable by scanning the directories of $PATH.
- Parameters:
- env_vars: dict of string, environment variables containing PATH
- mpi_exe: string, mpi command
- Returns:
- string: absolute path to mpi command
- dft_managers.mpi_helpers.get_mpi_arguments(mpi_profile, mpi_exe, number_cores, dft_exe, hostfile)[source]
Depending on the settings of the cluster and the type of MPI used, the arguments to the mpi call have to be different. The most technical part of the vasp handler.
- Parameters:
- cluster_name: string, name of the cluster so that settings can be tailored to it
- mpi_exe: string, mpi command
- number_cores: int, the number of cores that vasp runs on
- dft_exe: string, the command to start the DFT code
- hostfile: string, name of the hostfile
- Returns:
- list of string: arguments to start mpi with