Index

_

__init__() (casm.api.API method) (casm.learn.EqualIndividual method) (casm.learn.FittingData method) (casm.learn.TrainingData method) (casm.project.ClexDescription method) (casm.project.DirectoryStructure method) (casm.project.Prim method) (casm.project.Project method) (casm.project.ProjectSettings method) (casm.project.Selection method) (casm.project.StructureInfo method) (casm.vasp.Converge method) (casm.vasp.FEXCFError method) (casm.vasp.FreezeError method) (casm.vasp.IbzkptError method) (casm.vasp.InisymError method) (casm.vasp.io.CmagspinAttr method) (casm.vasp.io.Incar method) (casm.vasp.io.IndividualSpecies method) (casm.vasp.io.Kpoints method) (casm.vasp.io.OrbitalOccupation method) (casm.vasp.io.Oszicar method) (casm.vasp.io.Outcar method) (casm.vasp.io.Poscar method) (casm.vasp.io.Site method) (casm.vasp.io.SpeciesDict method) (casm.vasp.io.VaspIO method) (casm.vasp.io.Vasprun method) (casm.vasp.NbandsError method) (casm.vasp.NoConvergeError method) (casm.vasp.Relax method) (casm.vasp.SgrconError method) (casm.vasp.SubSpaceMatrixError method) (casm.vasp.WavecarError method) (casm.vaspwrapper.Converge method) (casm.vaspwrapper.Relax method) (casm.vaspwrapper.VaspCalculatorBase method)

A

all (casm.project.Selection attribute) all_composition_axes (casm.project.Project attribute) API (class in casm.api) atom_properties (casm.project.StructureInfo.self attribute), [1]

atom_type (casm.project.StructureInfo.self attribute), [1] auto (casm.vaspwrapper.Converge attribute) (casm.vaspwrapper.Relax attribute) (casm.vaspwrapper.VaspCalculatorBase attribute)

B

basis (casm.project.Prim attribute)

bset (casm.project.ClexDescription attribute)

C

calctype (casm.project.ClexDescription attribute) (casm.vaspwrapper.Relax attribute) (casm.vaspwrapper.VaspCalculatorBase attribute) casm.vasp.io module casm_capture() (in module casm.api) casm_command() (in module casm.api) casm_directories (casm.vaspwrapper.Converge attribute) casm_settings (casm.vaspwrapper.Converge attribute) checkhull() (in module casm.learn) checkspecs() (in module casm.learn) clex (casm.vaspwrapper.Converge attribute) ClexDescription (class in casm.project) CmagspinAttr (class in casm.vasp.io) code (casm.project.Project attribute) command_list() (in module casm.api)

complete_job() (in module casm.vasp) composition_axes (casm.project.Project attribute) config_properties() (casm.vaspwrapper.Relax method) config_setup() (casm.vaspwrapper.Relax method) configdir (casm.vaspwrapper.Converge attribute) configname (casm.vaspwrapper.Converge attribute) continue_job() (in module casm.vasp) Converge (class in casm.vasp) (class in casm.vaspwrapper) coordinate_mode (casm.project.Prim attribute) crash_check() (in module casm.vasp) create_halloffame() (in module casm.learn) crystal_family (casm.project.Prim attribute) crystal_symmetry_hm (casm.project.Prim attribute) crystal_symmetry_s (casm.project.Prim attribute) crystal_system (casm.project.Prim attribute) cv (casm.learn.FittingData attribute)

D

data (casm.learn.FittingData attribute) (casm.learn.TrainingData attribute) (casm.project.Selection attribute) DEFAULT_VASP_COPY_LIST (in module casm.vasp.io)

DEFAULT_VASP_MOVE_LIST (in module casm.vasp.io) DEFAULT_VASP_REMOVE_LIST (in module casm.vasp.io) dir (casm.project.Project attribute) direct_fit() (in module casm.learn) DirectoryStructure (class in casm.project)

E

eci (casm.project.ClexDescription attribute) empty_individual() (in module casm.learn) EqualIndividual (class in casm.learn) err (casm.project.Project attribute) error_check() (in module casm.vasp) example_input_DirectSelection() (in module casm.learn)

example_input_GeneticAlgorithm() (in module casm.learn) example_input_IndividualBestFirst() (in module casm.learn) example_input_Lasso() (in module casm.learn) example_input_LassoCV() (in module casm.learn) example_input_PopulationBestFirst() (in module casm.learn) example_input_RFE() (in module casm.learn)

F

FEXCFError (class in casm.vasp) filename (casm.learn.TrainingData attribute) filetype (casm.learn.TrainingData attribute) finalize() (casm.vaspwrapper.Relax method)

fit_and_select() (in module casm.learn) FittingData (class in casm.learn) FreezeError (class in casm.vasp) from_configuration_dir() (casm.vaspwrapper.Relax method)

G

get_incar_tag() (in module casm.vasp.io) get_neighbor_list_info() (in module casm.info)

get_prim_info() (in module casm.info) get_supercell_info() (in module casm.info) get_vasp_input_files() (casm.vaspwrapper.Relax method)

H

hull_dist (casm.learn.TrainingData attribute)

hull_dist_name (casm.learn.TrainingData attribute)

I

IbzkptError (class in casm.vasp) Incar (class in casm.vasp.io) IncarError

IndividualSpecies (class in casm.vasp.io) InisymError (class in casm.vasp) ionic_steps() (in module casm.vasp.io)

J

job_complete() (in module casm.vasp.io)

jobname() (in module casm.wrapper)

K

Kpoints (class in casm.vasp.io)

KpointsError

L

L (casm.learn.FittingData attribute) lattice_matrix (casm.project.Prim attribute) lattice_parameters (casm.project.Prim attribute)

lattice_symmetry_hm (casm.project.Prim attribute) lattice_symmetry_s (casm.project.Prim attribute) lattice_system (casm.project.Prim attribute)

M

module casm.vasp.io

mol_properties (casm.project.StructureInfo.self attribute), [1] mol_type (casm.project.StructureInfo.self attribute), [1]

N

n_features (casm.learn.FittingData attribute) (casm.learn.TrainingData attribute) n_samples (casm.learn.FittingData attribute) (casm.learn.TrainingData attribute)

name (casm.project.ClexDescription attribute) (casm.project.Project attribute) NbandsError (class in casm.vasp) neighbor_list_info_desc() (in module casm.info) NoConvergeError (class in casm.vasp)

O

open_halloffame() (in module casm.learn) open_input() (in module casm.learn) OrbitalOccupation (class in casm.vasp.io) OrbitalOccupationError

Oszicar (class in casm.vasp.io) OszicarError out (casm.project.Project attribute) Outcar (class in casm.vasp.io) OutcarError

P

path (casm.project.Project attribute) (casm.project.Selection attribute) penalty (casm.learn.FittingData attribute) Poscar (class in casm.vasp.io) PoscarError pre_setup() (casm.vaspwrapper.Relax method) prim (casm.project.Project attribute) Prim (class in casm.project) prim_info_desc() (in module casm.info) print_eci() (in module casm.learn)

print_halloffame() (in module casm.learn) print_individual() (in module casm.learn) print_input_help() (in module casm.learn) print_population() (in module casm.learn) proj (casm.project.Prim attribute) (casm.project.Selection attribute) Project (class in casm.project) project_path() (in module casm.project) ProjectSettings (class in casm.project) properties() (casm.vaspwrapper.Relax method) property (casm.project.ClexDescription attribute)

Q

query() (in module casm.project)

R

read_settings() (in module casm.vaspwrapper) ref (casm.project.ClexDescription attribute) rel_tol (casm.learn.EqualIndividual attribute) Relax (class in casm.vasp) (class in casm.vaspwrapper)

report() (casm.vaspwrapper.Relax method) run() (casm.vaspwrapper.Relax method) (in module casm.vasp) run_cmd() (casm.vaspwrapper.Relax method)

S

save_halloffame() (in module casm.learn) scoring (casm.learn.FittingData attribute) sel (casm.learn.TrainingData attribute) selection (casm.vaspwrapper.Relax attribute) (casm.vaspwrapper.VaspCalculatorBase attribute) Selection (class in casm.project) set_incar_tag() (in module casm.vasp.io) set_input_defaults() (in module casm.learn) settings (casm.project.Project attribute) (casm.vaspwrapper.Converge attribute) setup() (casm.vaspwrapper.Relax method) SgrconError (class in casm.vasp)

Site (class in casm.vasp.io) sort (casm.vaspwrapper.Converge attribute) (casm.vaspwrapper.Relax attribute) (casm.vaspwrapper.VaspCalculatorBase attribute) space_group_number (casm.project.Prim attribute) species_settings() (in module casm.vasp.io) SpeciesDict (class in casm.vasp.io) SpeciesError StructureInfo (class in casm.project) submit() (casm.vaspwrapper.Relax method) SubSpaceMatrixError (class in casm.vasp) supercell_info_desc() (in module casm.info)

T

to_json() (in module casm.learn)

TrainingData (class in casm.learn) type (casm.project.Selection attribute)

V

VASP_INPUT_FILE_LIST (in module casm.vasp.io) vasp_input_file_names() (in module casm.vaspwrapper) VASP_TAG_BOOL_LIST (in module casm.vasp.io) VASP_TAG_FLOAT_LIST (in module casm.vasp.io) VASP_TAG_INT_LIST (in module casm.vasp.io) VASP_TAG_LIST (in module casm.vasp.io) VASP_TAG_SITEF_LIST (in module casm.vasp.io) VASP_TAG_SPECF_LIST (in module casm.vasp.io) VASP_TAG_SPECI_LIST (in module casm.vasp.io)

VASP_TAG_STRING_LIST (in module casm.vasp.io) VaspCalculatorBase (class in casm.vaspwrapper) VaspError VaspIO (class in casm.vasp.io) VaspIOError Vasprun (class in casm.vasp.io) VasprunError VaspWarning VaspWrapperError verbose (casm.project.Project attribute)

W

W (casm.learn.FittingData attribute) WavecarError (class in casm.vasp) weighted_X (casm.learn.FittingData attribute) weighted_y (casm.learn.FittingData attribute) write_eci() (in module casm.project)

write_occupations() (in module casm.vasp.io) write_potcar() (in module casm.vasp.io) write_settings() (in module casm.vaspwrapper) write_species_settings() (in module casm.vasp.io) write_stopcar() (in module casm.vasp.io) write_vasp_input() (in module casm.vasp.io)

X

X (casm.learn.FittingData attribute) (casm.learn.TrainingData attribute)

X_name (casm.learn.TrainingData attribute)

Y

y (casm.learn.FittingData attribute) (casm.learn.TrainingData attribute)

y_name (casm.learn.TrainingData attribute)