Index

A

analyze_distance_metric() (malada.providers.snapshots.SnapshotsProvider method)

analyze_trajectory() (malada.providers.snapshots.SnapshotsProvider method)

B

base_folder (malada.utils.parameters.Parameters attribute)

BashRunner (class in malada.runners.bashrunner)

C

crystal_structure (malada.utils.parameters.Parameters attribute)

CrystalStructureProvider (class in malada.providers.crystalstructure)

D

DataPipeline (class in malada.pipeline.pipeline) dft_calculator (malada.utils.parameters.Parameters attribute) dft_conv_accuracy_meVperatom (malada.utils.parameters.Parameters attribute) dft_scf_accuracy_per_atom_Ry (malada.utils.parameters.Parameters attribute)

dft_slurm (malada.utils.parameters.Parameters attribute) DFTConvergenceProvider (class in malada.providers.dftconvergence) DFTProvider (class in malada.providers.dft) distance_metric_snapshots (malada.utils.parameters.Parameters attribute) distance_metric_snapshots_cutoff (malada.utils.parameters.Parameters attribute)

E

element (malada.utils.parameters.Parameters attribute)

enforce_pbc() (malada.providers.provider.Provider static method) execution_time (malada.utils.slurmparams.SlurmParameters attribute)

F

from_xml() (malada.utils.slurmparams.SlurmParameters class method)

G

get_mpirunner_process_params() (malada.utils.slurmparams.SlurmParameters method)

K

kelvin_to_eV() (in module malada.utils.custom_converter)

kelvin_to_rydberg() (in module malada.utils.custom_converter)

L

LDOSConvergenceProvider (class in malada.providers.ldosconvergence)

M

malada module malada.pipeline module malada.pipeline.pipeline module malada.providers module malada.providers.crystalstructure module malada.providers.dft module malada.providers.dftconvergence module malada.providers.ldosconvergence module malada.providers.md module malada.providers.mdperformance module malada.providers.provider module malada.providers.snapshots module malada.providers.supercell module malada.runners module malada.runners.bashrunner module malada.runners.runner module malada.runners.runner_interface module malada.runners.slurm_creator module malada.utils module malada.utils.cell_transformations module malada.utils.convergence_guesses module malada.utils.custom_converter module malada.utils.parameters module

malada.utils.slurmparams module malada.utils.vasp_utils module malada.version module maximum_cutoff_try (malada.utils.parameters.Parameters attribute) maximum_kpoint_try (malada.utils.parameters.Parameters attribute) maximum_number_of_timesteps (malada.utils.parameters.Parameters attribute) md_at_gamma_point (malada.utils.parameters.Parameters attribute) md_calculator (malada.utils.parameters.Parameters attribute) md_slurm (malada.utils.parameters.Parameters attribute) md_thermostat_controller (malada.utils.parameters.Parameters attribute) MDPerformanceProvider (class in malada.providers.mdperformance) MDProvider (class in malada.providers.md) module malada malada.pipeline malada.pipeline.pipeline malada.providers malada.providers.crystalstructure malada.providers.dft malada.providers.dftconvergence malada.providers.ldosconvergence malada.providers.md malada.providers.mdperformance malada.providers.provider malada.providers.snapshots malada.providers.supercell malada.runners malada.runners.bashrunner malada.runners.runner malada.runners.runner_interface malada.runners.slurm_creator malada.utils malada.utils.cell_transformations malada.utils.convergence_guesses malada.utils.custom_converter malada.utils.parameters malada.utils.slurmparams malada.utils.vasp_utils malada.version module_loading_string (malada.utils.slurmparams.SlurmParameters attribute) mpi_runner (malada.utils.slurmparams.SlurmParameters attribute)

N

nodes (malada.utils.slurmparams.SlurmParameters attribute) number_of_atoms (malada.utils.parameters.Parameters attribute)

number_of_bands_factor (malada.utils.parameters.Parameters attribute) number_of_snapshots (malada.utils.parameters.Parameters attribute)

P

Parameters (class in malada.utils.parameters) partition_string (malada.utils.slurmparams.SlurmParameters attribute) provide() (malada.providers.crystalstructure.CrystalStructureProvider method) (malada.providers.dft.DFTProvider method) (malada.providers.dftconvergence.DFTConvergenceProvider method) (malada.providers.ldosconvergence.LDOSConvergenceProvider method) (malada.providers.md.MDProvider method) (malada.providers.mdperformance.MDPerformanceProvider method) (malada.providers.provider.Provider method) (malada.providers.snapshots.SnapshotsProvider method) (malada.providers.supercell.SuperCellProvider method)

Provider (class in malada.providers.provider) pseudopotential (malada.utils.parameters.Parameters attribute)

R

run() (malada.pipeline.pipeline.DataPipeline method) run_folder() (malada.runners.bashrunner.BashRunner method) (malada.runners.runner.Runner method) (malada.runners.slurm_creator.SlurmCreatorRunner method)

run_system (malada.utils.parameters.Parameters attribute) Runner (class in malada.runners.runner) RunnerInterface() (in module malada.runners.runner_interface)

S

save() (malada.utils.slurmparams.SlurmParameters method) scf_executable (malada.utils.slurmparams.SlurmParameters attribute) second_to_rydberg_time() (in module malada.utils.custom_converter) SlurmCreatorRunner (class in malada.runners.slurm_creator) SlurmParameters (class in malada.utils.slurmparams)

snapshot_parsing_beginning (malada.utils.parameters.Parameters attribute) snapshot_parsing_criterion (malada.utils.parameters.Parameters attribute) snapshot_parsing_temperature_tolerance_percent (malada.utils.parameters.Parameters attribute) SnapshotsProvider (class in malada.providers.snapshots) SuperCellProvider (class in malada.providers.supercell)

T

tasks_per_node (malada.utils.slurmparams.SlurmParameters attribute)

temperature (malada.utils.parameters.Parameters attribute) time_step_fs (malada.utils.parameters.Parameters attribute)

V

VaspUtils (class in malada.utils.vasp_utils)

W

write_to_incar() (malada.utils.vasp_utils.VaspUtils static method)

write_to_kpoints() (malada.utils.vasp_utils.VaspUtils static method) write_to_potcar_copy() (malada.utils.vasp_utils.VaspUtils static method)