dft_managers.vasp_manager

Contains the handling of the VASP process. It can start VASP, reactivate it, check if the lock file is there and finally kill VASP. Needed for CSC calculations.

This functionality is contained in the simpler public functions.

dft_managers.vasp_manager._fork_and_start_vasp(mpi_exe, arguments, env_vars)

Forks a process from the master process that then calls mpi to start vasp. The child process running VASP never leaves this function whereas the main process returns the child’s process id and continues. We use explicitly os.fork as os.execve here because subprocess does not return, and as VASP needs to keep running throughout the whole DFT+DMFT calculation that is not a viable solution here.

Parameters:

mpi_exe: string, mpi command

arguments: list of string, arguments to start mpi with

env_vars: dict of string, environment variables containing PATH

Returns:

int: id of the VASP child process

dft_managers.vasp_manager._is_lock_file_present()

Checks if the lock file ‘vasp.lock’ is there, i.e. if VASP is still working.

dft_managers.vasp_manager.kill(vasp_process_id)

Kills the VASP process.

dft_managers.vasp_manager.read_dft_energy()

Reads DFT energy from the last line of Vasp’s OSZICAR or from vasptriqs.h5

dft_managers.vasp_manager.read_dft_iter()

Reads DFT iteration number from the last line of the OSZICAR or from Vasp’s vasptriqs.h5

dft_managers.vasp_manager.read_irred_kpoints(kpts)

Reads the indices of the irreducible k-points from the OUTCAR.

dft_managers.vasp_manager.remove_legacy_projections_suppressed()

Removes legacy file vasp.suppress_projs if present.

dft_managers.vasp_manager.run_charge_update()

Performs one step of the charge update with VASP by creating the vasp.lock file and then waiting until it gets delete by VASP when it has finished.

dft_managers.vasp_manager.run_initial_scf(number_cores, vasp_command, mpi_exe_param, cluster_name)

Starts the VASP child process. Takes care of initializing a clean environment for the child process. This is needed so that VASP does not get confused with all the standard slurm environment variables. Returns when VASP has completed its initial scf cycle.

Parameters:

number_cores: int, the number of cores that vasp runs on

vasp_command: string, the command to start vasp

cluster_name: string, name of the cluster so that settings can be tailored to it