pyiron.dft.master package

Submodules

pyiron.dft.master.convergence_encut_parallel module

class pyiron.dft.master.convergence_encut_parallel.ConvergenceEncutParallel(project, job_name='encut_conv')[source]

Bases: pyiron.atomistics.master.parallel.AtomisticParallelMaster

collect_output()[source]

Collect the output files of the external executable and store the information in the HDF5 file. This method has to be implemented in the individual meta jobs derived from the ParallelMaster.

plot(plt_show=True)[source]
class pyiron.dft.master.convergence_encut_parallel.EncutConvergenceJobGenerator(job)[source]

Bases: pyiron.base.master.parallel.JobGenerator

static job_name(parameter)[source]
static modify_job(job, parameter)[source]
parameter_list

(list)

Type:Returns

pyiron.dft.master.convergence_encut_serial module

class pyiron.dft.master.convergence_encut_serial.ConvergenceEncutSerial(project, job_name)[source]

Bases: pyiron.atomistics.master.serial.SerialMaster

Parameters:
  • project
  • job_name
create_next(job_name=None)[source]
Parameters:job_name

Returns:

pyiron.dft.master.convergence_encut_serial.convergence_goal(self)[source]

pyiron.dft.master.convergence_kpoint_parallel module

class pyiron.dft.master.convergence_kpoint_parallel.ConvergenceKpointParallel(project, job_name='encut_conv')[source]

Bases: pyiron.atomistics.master.parallel.AtomisticParallelMaster

collect_output()[source]

Collect the output files of the external executable and store the information in the HDF5 file. This method has to be implemented in the individual meta jobs derived from the ParallelMaster.

plot(plt_show=True)[source]
write_input()[source]

Write the input files - this contains the GenericInput of the ParallelMaster as well as reseting the submission status.

class pyiron.dft.master.convergence_kpoint_parallel.KpointConvergenceJobGenerator(job)[source]

Bases: pyiron.base.master.parallel.JobGenerator

static job_name(parameter)[source]
static modify_job(job, parameter)[source]
parameter_list

(list)

Type:Returns

pyiron.dft.master.murnaghan_dft module

class pyiron.dft.master.murnaghan_dft.MurnaghanDFT(project, job_name='murnaghan')[source]

Bases: pyiron.atomistics.master.murnaghan.Murnaghan

get_encut()[source]
get_structure(iteration_step=-1)[source]

Returns: Structure with equilibrium volume

set_encut(encut)[source]
set_kpoints(mesh=None, scheme='MP', center_shift=None, symmetry_reduction=True, manual_kpoints=None, weights=None, reciprocal=True)[source]

Module contents