Index

_

__call__() (casm.api.API method) (casm.learn.EqualIndividual method) __getitem__() (casm.seqquest.seqquest_io.LcaoIN method) __init__() (casm.api.API method) (casm.learn.EqualIndividual method) (casm.learn.FittingData method) (casm.learn.TrainingData method) (casm.plotting.ConvexHullPlot method) (casm.plotting.GridPlot method) (casm.plotting.Histogram method) (casm.plotting.PlotTypeCommand method) (casm.plotting.PlottingData method) (casm.plotting.RankPlot method) (casm.plotting.Scatter method) (casm.plotting.TapAction 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.qewrapper.Relax method) (casm.quantumespresso.FreezeError method) (casm.quantumespresso.NbandsError method) (casm.quantumespresso.Relax method) (casm.quantumespresso.qeio.AtomicPositions method) (casm.quantumespresso.qeio.AtomicSpecies method) (casm.quantumespresso.qeio.Cell method) (casm.quantumespresso.qeio.CellParameters method) (casm.quantumespresso.qeio.Control method) (casm.quantumespresso.qeio.Electrons method) (casm.quantumespresso.qeio.IndividualSpecies method) (casm.quantumespresso.qeio.Infile method) (casm.quantumespresso.qeio.Ions method) (casm.quantumespresso.qeio.KPoints method) (casm.quantumespresso.qeio.Outfile method) (casm.quantumespresso.qeio.Poscar method) (casm.quantumespresso.qeio.QErun method) (casm.quantumespresso.qeio.Site method) (casm.quantumespresso.qeio.System method) (casm.questwrapper.Relax method) (casm.seqquest.Relax method) (casm.seqquest.seqquest_io.Cell method) (casm.seqquest.seqquest_io.Geom method) (casm.seqquest.seqquest_io.LcaoIN method) (casm.seqquest.seqquest_io.LcaoOUT method) (casm.seqquest.seqquest_io.SeqquestIO method) (casm.seqquest.seqquest_io.Site method) (casm.vasp.Converge method) (casm.vasp.FEXCFError method) (casm.vasp.FreezeError method) (casm.vasp.IbzkptError method) (casm.vasp.InisymError 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.vasp.io.Incar method) (casm.vasp.io.IndividualSpecies method) (casm.vasp.io.Kpoints 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.vaspwrapper.Converge method) (casm.vaspwrapper.Relax method)

_API__API (casm.api.API attribute) _check_string_tag() (casm.quantumespresso.qeio.Cell method) (casm.quantumespresso.qeio.Control method) (casm.quantumespresso.qeio.Electrons method) (casm.quantumespresso.qeio.Ions method) (casm.quantumespresso.qeio.System method) (casm.vasp.io.Incar method), [1] _check_units() (casm.quantumespresso.qeio.AtomicPositions method) (casm.quantumespresso.qeio.CellParameters method) (casm.quantumespresso.qeio.KPoints method) _command_via_capi() (casm.project.Project method) _DirectoryStructure__all_settings() (casm.project.DirectoryStructure method) _make_natural_type() (casm.quantumespresso.qeio.Cell method) (casm.quantumespresso.qeio.Control method) (casm.quantumespresso.qeio.Electrons method) (casm.quantumespresso.qeio.Ions method) (casm.quantumespresso.qeio.System method) (casm.vasp.io.Incar method), [1] _Project__load() (casm.project.Project method) _Project__refresh() (casm.project.Project method) _Project__unload() (casm.project.Project method) _read_atominfo() (casm.quantumespresso.qeio.Poscar method) (casm.seqquest.seqquest_io.Geom method) (casm.vasp.io.Poscar method), [1] _read_atominfo_from_infile() (casm.quantumespresso.qeio.Poscar method) _read_atominfo_legacy() (casm.vasp.io.Poscar method), [1] _read_basis() (casm.quantumespresso.qeio.Poscar method) (casm.seqquest.seqquest_io.Geom method) (casm.vasp.io.Poscar method), [1] _read_basis_atominfo_from_outfile() (casm.quantumespresso.qeio.Poscar method) _read_basis_from_infile() (casm.quantumespresso.qeio.Poscar method) _read_basis_legacy() (casm.vasp.io.Poscar method), [1] _read_flags() (casm.quantumespresso.qeio.Poscar method) (casm.vasp.io.Poscar method), [1] _read_lattice() (casm.quantumespresso.qeio.Poscar method) (casm.seqquest.seqquest_io.Cell method) (casm.vasp.io.Poscar method), [1] _read_lattice_from_infile() (casm.quantumespresso.qeio.Poscar method) _read_lattice_from_outfile() (casm.quantumespresso.qeio.Poscar method) _read_seq_file() (casm.seqquest.seqquest_io.Cell method) (casm.seqquest.seqquest_io.Geom method) _read_seq_stream() (casm.seqquest.seqquest_io.Cell method) (casm.seqquest.seqquest_io.Geom method) _set_on_hull() (casm.plotting.ConvexHullPlot method) _settings_checker() (casm.vaspwrapper.Converge method) _sort_hull_line() (casm.plotting.ConvexHullPlot method) _verify_blocks() (casm.quantumespresso.qeio.Infile method) _verify_tags() (casm.quantumespresso.qeio.Cell method) (casm.quantumespresso.qeio.Control method) (casm.quantumespresso.qeio.Electrons method) (casm.quantumespresso.qeio.Ions method) (casm.quantumespresso.qeio.System method) (casm.vasp.io.Incar method), [1]

A

add_data() (casm.project.Selection method) add_errdir() (casm.quantumespresso.Relax method) (casm.seqquest.Relax method) (casm.vasp.Converge method) (casm.vasp.Relax method) add_rundir() (casm.quantumespresso.Relax method) (casm.seqquest.Relax method) (casm.vasp.Converge method) (casm.vasp.Relax method) add_src_data() (in module casm.plotting) all (casm.project.Selection attribute) all_bset() (casm.project.DirectoryStructure method)

all_calctype() (casm.project.DirectoryStructure method) all_clex_name() (casm.project.DirectoryStructure method) all_composition_axes (casm.project.Project attribute) all_eci() (casm.project.DirectoryStructure method) all_ref() (casm.project.DirectoryStructure method) API (class in casm.api) AtomicPositions (class in casm.quantumespresso.qeio) AtomicPositionsError AtomicSpecies (class in casm.quantumespresso.qeio) AtomicSpeciesError auto (casm.questwrapper.Relax attribute) (casm.vaspwrapper.Converge attribute) (casm.vaspwrapper.Relax attribute)

B

basis (casm.project.Prim attribute) basis() (casm.project.DirectoryStructure method) basis_dict() (casm.quantumespresso.qeio.Poscar method) (casm.seqquest.seqquest_io.Geom method) (casm.vasp.io.Poscar method), [1]

bset (casm.project.ClexDescription attribute) bset_dir() (casm.project.DirectoryStructure method) bspecs() (casm.project.DirectoryStructure method)

C

calc_settings_dir() (casm.project.DirectoryStructure method) calctype (casm.project.ClexDescription attribute) calctype_dir() (casm.project.DirectoryStructure method) calculated_properties() (casm.project.DirectoryStructure method) casm.vasp.io (module) casm_dir() (casm.project.DirectoryStructure method) casm_directories (casm.questwrapper.Relax attribute) (casm.vaspwrapper.Converge attribute) (casm.vaspwrapper.Relax attribute) casm_exe (casm.project.Project attribute) casm_settings (casm.questwrapper.Relax attribute) (casm.vaspwrapper.Converge attribute) (casm.vaspwrapper.Relax attribute) Cell (class in casm.quantumespresso.qeio) (class in casm.seqquest.seqquest_io) CellError CellParameters (class in casm.quantumespresso.qeio) CellParametersError checkhull() (in module casm.learn) checkspecs() (in module casm.learn) chemical_reference() (casm.project.DirectoryStructure method) clear() (casm.vasp.io.SpeciesDict method), [1] clex (casm.questwrapper.Relax attribute) (casm.vaspwrapper.Converge attribute) (casm.vaspwrapper.Relax attribute) clex_hull_style() (in module casm.plotting) ClexDescription (class in casm.project) clexulator_dir() (casm.project.DirectoryStructure method) clexulator_o() (casm.project.DirectoryStructure method) clexulator_so() (casm.project.DirectoryStructure method) clexulator_src() (casm.project.DirectoryStructure method) clust() (casm.project.DirectoryStructure method) collect() (casm.vaspwrapper.Converge method) command() (casm.project.Project method) command_list() (casm.api.API method) complete() (casm.quantumespresso.Relax method) (casm.seqquest.Relax method) (casm.vasp.Converge method) (casm.vasp.Relax method)

complete_job() (in module casm.seqquest) (in module casm.vasp) components (casm.project.Prim attribute) composition_axes (casm.project.Project attribute) composition_axes() (casm.project.DirectoryStructure method) config_list() (casm.project.DirectoryStructure method) configdir (casm.questwrapper.Relax attribute) (casm.vaspwrapper.Converge attribute), [1] (casm.vaspwrapper.Relax attribute) configname (casm.questwrapper.Relax attribute) (casm.vaspwrapper.Converge attribute) (casm.vaspwrapper.Relax attribute) configuration_calc_settings_dir() (casm.project.DirectoryStructure method) configuration_dir() (casm.project.DirectoryStructure method) continue_job() (in module casm.seqquest) (in module casm.vasp) Control (class in casm.quantumespresso.qeio) ControlError Converge (class in casm.vasp) (class in casm.vaspwrapper) converged() (casm.quantumespresso.Relax method) (casm.seqquest.Relax method) (casm.vasp.Converge method) (casm.vasp.Relax method) ConvexHullPlot (class in casm.plotting) coordinate_mode (casm.project.Prim attribute) copy() (casm.vasp.io.SpeciesDict method), [1] crash_check() (in module casm.vasp) create_halloffame() (in module casm.learn) crystal_family (casm.project.Prim attribute) crystal_point_group() (casm.project.DirectoryStructure method) 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), [1] data() (casm.project.Project method) default_clex_hull_style (in module casm.plotting) default_dft_hull_style (in module casm.plotting) default_figure_kwargs (in module casm.plotting) DEFAULT_QE_COPY_LIST (in module casm.quantumespresso.qeio) DEFAULT_QE_MOVE_LIST (in module casm.quantumespresso.qeio) DEFAULT_QE_REMOVE_LIST (in module casm.quantumespresso.qeio) DEFAULT_QUEST_COPY_LIST (in module casm.seqquest.seqquest_io) DEFAULT_QUEST_MOVE_LIST (in module casm.seqquest.seqquest_io)

DEFAULT_QUEST_REMOVE_LIST (in module casm.seqquest.seqquest_io) default_scatter_style (in module casm.plotting) 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) degrees_of_freedom (casm.project.Prim attribute) density() (casm.quantumespresso.qeio.KPoints method) (casm.vasp.io.Kpoints method), [1] dft_hull_style() (in module casm.plotting) dir (casm.project.Project attribute) direct_fit() (in module casm.learn) DirectoryStructure (class in casm.project)

E

eci (casm.project.ClexDescription attribute) eci() (casm.project.DirectoryStructure method) eci_dir() (casm.project.DirectoryStructure method) Electrons (class in casm.quantumespresso.qeio) ElectronsError elements (casm.project.Prim attribute) empty_individual() (in module casm.learn) EqualIndividual (class in casm.learn) error() (casm.quantumespresso.FreezeError method) (casm.quantumespresso.NbandsError method) (casm.vasp.FEXCFError method) (casm.vasp.FreezeError static method) (casm.vasp.IbzkptError method) (casm.vasp.InisymError method) (casm.vasp.NbandsError method) (casm.vasp.NoConvergeError method) (casm.vasp.SgrconError method) (casm.vasp.SubSpaceMatrixError method) (casm.vasp.WavecarError method)

error_check() (in module casm.quantumespresso) (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

factor_group() (casm.project.DirectoryStructure method) FEXCFError (class in casm.vasp) filename (casm.learn.TrainingData attribute) filetype (casm.learn.TrainingData attribute) finalize() (casm.questwrapper.Relax method) (casm.vaspwrapper.Converge method) fit_and_select() (in module casm.learn) FittingData (class in casm.learn) fix() (casm.quantumespresso.FreezeError method) (casm.quantumespresso.NbandsError method) (casm.vasp.FEXCFError method) (casm.vasp.FreezeError static method) (casm.vasp.IbzkptError method) (casm.vasp.InisymError method) (casm.vasp.NbandsError method) (casm.vasp.NoConvergeError method) (casm.vasp.SgrconError method) (casm.vasp.SubSpaceMatrixError method) (casm.vasp.WavecarError method)

frange() (casm.vaspwrapper.Converge static method) FreezeError (class in casm.quantumespresso) (class in casm.vasp) fromkeys() (casm.vasp.io.SpeciesDict method), [1]

G

Geom (class in casm.seqquest.seqquest_io) geom() (casm.seqquest.seqquest_io.Geom class method) get() (casm.seqquest.seqquest_io.LcaoIN method) (casm.vasp.io.SpeciesDict method), [1] get_incar_tag() (in module casm.vasp.io), [1]

get_infile_tag() (in module casm.quantumespresso.qeio) get_lattice() (casm.seqquest.seqquest_io.Cell method) get_lcao_tag() (in module casm.seqquest.seqquest_io) get_reciprocal_lattice() (casm.seqquest.seqquest_io.Cell method) GridPlot (class in casm.plotting)

H

Histogram (class in casm.plotting)

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), [1] IncarError, [1] IndividualSpecies (class in casm.quantumespresso.qeio) (class in casm.vasp.io), [1] Infile (class in casm.quantumespresso.qeio) InfileError InisymError (class in casm.vasp) ionic_steps() (in module casm.quantumespresso.qeio) (in module casm.vasp.io), [1]

Ions (class in casm.quantumespresso.qeio) IonsError is_complete() (casm.quantumespresso.qeio.QErun method) (casm.vasp.io.Vasprun method), [1] is_converged() (casm.questwrapper.Relax method) (casm.vaspwrapper.Converge method) items() (casm.vasp.io.SpeciesDict method), [1] iter_read() (casm.quantumespresso.qeio.QErun method) (casm.vasp.io.Vasprun method), [1]

J

job_complete() (in module casm.quantumespresso.qeio) (in module casm.seqquest.seqquest_io) (in module casm.vasp.io), [1]

jobname() (in module casm.wrapper)

K

keys() (casm.vasp.io.SpeciesDict method), [1] KPoints (class in casm.quantumespresso.qeio)

Kpoints (class in casm.vasp.io), [1] KPointsError KpointsError, [1]

L

L (casm.learn.FittingData attribute) lattice (casm.seqquest.seqquest_io.Cell attribute) lattice() (casm.quantumespresso.qeio.Poscar method) (casm.vasp.io.Poscar method), [1] lattice_matrix (casm.project.Prim attribute) lattice_parameters (casm.project.Prim attribute)

lattice_point_group() (casm.project.DirectoryStructure method) lattice_symmetry_hm (casm.project.Prim attribute) lattice_symmetry_s (casm.project.Prim attribute) lattice_system (casm.project.Prim attribute) LcaoIN (class in casm.seqquest.seqquest_io) LcaoOUT (class in casm.seqquest.seqquest_io) lengths() (casm.vaspwrapper.Converge static method)

M

make_string() (casm.quantumespresso.qeio.AtomicPositions method) (casm.quantumespresso.qeio.AtomicSpecies method) (casm.quantumespresso.qeio.Cell method) (casm.quantumespresso.qeio.CellParameters method) (casm.quantumespresso.qeio.Control method) (casm.quantumespresso.qeio.Electrons method) (casm.quantumespresso.qeio.Ions method) (casm.quantumespresso.qeio.KPoints method) (casm.quantumespresso.qeio.System method)

mini() (casm.seqquest.seqquest_io.Cell class method) (casm.seqquest.seqquest_io.Geom class method)

N

n_features (casm.learn.FittingData attribute) (casm.learn.TrainingData attribute) n_independent_compositions (casm.project.Prim attribute) n_samples (casm.learn.FittingData attribute) (casm.learn.TrainingData attribute) name (casm.project.ClexDescription attribute) (casm.project.Project attribute)

NbandsError (class in casm.quantumespresso) (class in casm.vasp) NoConvergeError (class in casm.vasp) not_converging() (casm.quantumespresso.Relax method) (casm.seqquest.Relax method) (casm.vasp.Converge method) (casm.vasp.Relax method) nullstream() (casm.api.API method)

O

open_halloffame() (in module casm.learn) open_input() (in module casm.learn) ostringstream_delete() (casm.api.API method) ostringstream_new() (casm.api.API method) ostringstream_to_str() (casm.api.API method)

Oszicar (class in casm.vasp.io), [1] OszicarError, [1] Outcar (class in casm.vasp.io), [1] OutcarError, [1] Outfile (class in casm.quantumespresso.qeio) OutfileError

P

p (casm.plotting.GridPlot attribute) path (casm.project.Project attribute) (casm.project.Selection attribute) penalty (casm.learn.FittingData attribute) plot() (casm.plotting.PlotTypeCommand class method) PlottingData (class in casm.plotting) PlotTypeCommand (class in casm.plotting) pop() (casm.vasp.io.SpeciesDict method), [1] popitem() (casm.vasp.io.SpeciesDict method), [1] POS() (casm.project.DirectoryStructure method) (casm.seqquest.seqquest_io.Cell class method) (casm.seqquest.seqquest_io.Geom class method) Poscar (class in casm.quantumespresso.qeio) (class in casm.vasp.io), [1] PoscarError, [1], [2] prim (casm.project.Project attribute) Prim (class in casm.project) prim() (casm.project.DirectoryStructure method) primclex_delete() (casm.api.API method)

primclex_new() (casm.api.API method) primclex_null() (casm.api.API method) primclex_refresh() (casm.api.API method) 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) project_settings() (casm.project.DirectoryStructure method) ProjectSettings (class in casm.project) properties() (casm.qewrapper.Relax static method) (casm.questwrapper.Relax static method) (casm.vaspwrapper.Converge static method) (casm.vaspwrapper.Relax static method) property (casm.project.ClexDescription attribute) property_dir() (casm.project.DirectoryStructure method)

Q

qe_input_file_names() (in module casm.qewrapper) QErun (class in casm.quantumespresso.qeio) QErunError QEWrapperError QUANTUM_ESPRESSO_BLOCK_LIST (in module casm.quantumespresso.qeio) QUANTUM_ESPRESSO_BOOL_LIST (in module casm.quantumespresso.qeio) QUANTUM_ESPRESSO_CARD_LIST (in module casm.quantumespresso.qeio) QUANTUM_ESPRESSO_CARD_OBJ_LIST (in module casm.quantumespresso.qeio) QUANTUM_ESPRESSO_FLOAT_LIST (in module casm.quantumespresso.qeio) QUANTUM_ESPRESSO_INT_LIST (in module casm.quantumespresso.qeio) QUANTUM_ESPRESSO_NAMELIST_LIST (in module casm.quantumespresso.qeio)

QUANTUM_ESPRESSO_NAMELIST_OBJ_LIST (in module casm.quantumespresso.qeio) QUANTUM_ESPRESSO_STR_LIST (in module casm.quantumespresso.qeio) QUANTUM_ESPRESSO_TOTAL_LIST (in module casm.quantumespresso.qeio) QuantumEspressoError QuantumEspressoIOError QuantumEspressoWarning query() (casm.project.Selection method) (in module casm.project) QUEST_INPUT_FILE_LIST (in module casm.seqquest.seqquest_io) quest_input_file_names() (in module casm.questwrapper) QuestWrapperError

R

rank_select_cutoff_style (in module casm.plotting) RankPlot (class in casm.plotting) rankplot_style() (in module casm.plotting) read() (casm.quantumespresso.qeio.AtomicPositions method) (casm.quantumespresso.qeio.AtomicSpecies method) (casm.quantumespresso.qeio.Cell method) (casm.quantumespresso.qeio.CellParameters method) (casm.quantumespresso.qeio.Control method) (casm.quantumespresso.qeio.Electrons method) (casm.quantumespresso.qeio.Infile method) (casm.quantumespresso.qeio.Ions method) (casm.quantumespresso.qeio.KPoints method) (casm.quantumespresso.qeio.Outfile method) (casm.quantumespresso.qeio.Poscar method) (casm.quantumespresso.qeio.System method) (casm.seqquest.seqquest_io.LcaoIN method) (casm.seqquest.seqquest_io.LcaoOUT method) (casm.vasp.io.Incar method), [1] (casm.vasp.io.Kpoints method), [1] (casm.vasp.io.Oszicar method), [1] (casm.vasp.io.Outcar method), [1] (casm.vasp.io.Poscar method), [1] read_from_infile() (casm.quantumespresso.qeio.Poscar method) read_from_outfile() (casm.quantumespresso.qeio.Poscar method) read_mini_POS() (casm.seqquest.seqquest_io.Cell method) (casm.seqquest.seqquest_io.Geom method) read_POS() (casm.seqquest.seqquest_io.Cell method) (casm.seqquest.seqquest_io.Geom method) read_seq() (casm.seqquest.seqquest_io.Cell method) (casm.seqquest.seqquest_io.Geom method) read_settings() (in module casm.qewrapper) (in module casm.questwrapper) (in module casm.vaspwrapper) reciprocal_lattice (casm.seqquest.seqquest_io.Cell attribute) reciprocal_lattice() (casm.quantumespresso.qeio.Poscar method) (casm.vasp.io.Poscar method), [1]

reciprocal_volume() (casm.quantumespresso.qeio.Poscar method) (casm.seqquest.seqquest_io.Cell method) (casm.vasp.io.Poscar method), [1] ref (casm.project.ClexDescription attribute) ref_dir() (casm.project.DirectoryStructure method) refresh() (casm.project.Project method) rel_tol (casm.learn.EqualIndividual attribute) Relax (class in casm.qewrapper) (class in casm.quantumespresso) (class in casm.questwrapper) (class in casm.seqquest) (class in casm.vasp) (class in casm.vaspwrapper) RelaxError report_status() (casm.qewrapper.Relax method) (casm.questwrapper.Relax method) (casm.vaspwrapper.Converge method) (casm.vaspwrapper.Relax method) rewrite_poscar_info() (casm.quantumespresso.qeio.Infile method) root_dir() (casm.project.DirectoryStructure method) run() (casm.qewrapper.Relax method) (casm.quantumespresso.Relax method) (casm.questwrapper.Relax method) (casm.seqquest.Relax method) (casm.vasp.Converge method) (casm.vasp.Relax method) (casm.vaspwrapper.Converge method) (casm.vaspwrapper.Relax method) (in module casm.quantumespresso) (in module casm.seqquest) (in module casm.vasp) run_settings() (casm.qewrapper.Relax method) (casm.questwrapper.Relax method) (casm.vaspwrapper.Converge method) (casm.vaspwrapper.Relax method)

S

save() (casm.project.Selection method) save_halloffame() (in module casm.learn) saveas() (casm.project.Selection method) scale() (casm.seqquest.seqquest_io.Cell method) (casm.seqquest.seqquest_io.Geom method) scalex() (casm.seqquest.seqquest_io.Cell method) (casm.seqquest.seqquest_io.Geom method) scaley() (casm.seqquest.seqquest_io.Cell method) (casm.seqquest.seqquest_io.Geom method) scalez() (casm.seqquest.seqquest_io.Cell method) (casm.seqquest.seqquest_io.Geom method) Scatter (class in casm.plotting) scatter_series_style() (in module casm.plotting) scel_list() (casm.project.DirectoryStructure method) score() (casm.plotting.RankPlot method) scoring (casm.learn.FittingData attribute) sel (casm.learn.TrainingData attribute) Selection (class in casm.project) seq() (casm.seqquest.seqquest_io.Cell class method) (casm.seqquest.seqquest_io.Geom class method) SeqQuestError SeqquestIO (class in casm.seqquest.seqquest_io) SeqQuestWarning set() (casm.seqquest.seqquest_io.LcaoIN method) set_available_tags() (casm.vasp.io.SpeciesDict method), [1] set_incar_tag() (in module casm.vasp.io), [1] set_infile_tag() (in module casm.quantumespresso.qeio) set_input_defaults() (in module casm.learn) setdefault() (casm.vasp.io.SpeciesDict method), [1] settings (casm.project.Project attribute) (casm.questwrapper.Relax attribute) (casm.vaspwrapper.Converge attribute) (casm.vaspwrapper.Relax attribute) settings_path_crawl() (casm.project.DirectoryStructure method) setup() (casm.qewrapper.Relax method) (casm.quantumespresso.Relax method) (casm.questwrapper.Relax method) (casm.seqquest.Relax method) (casm.vasp.Converge method) (casm.vasp.Relax method) (casm.vaspwrapper.Converge method) (casm.vaspwrapper.Relax method)

SgrconError (class in casm.vasp) Site (class in casm.quantumespresso.qeio) (class in casm.seqquest.seqquest_io) (class in casm.vasp.io), [1] sort (casm.questwrapper.Relax attribute) (casm.vaspwrapper.Converge attribute) (casm.vaspwrapper.Relax attribute) sort_dft_hull_line() (casm.plotting.ConvexHullPlot method) space_group_number (casm.project.Prim attribute) species_settings() (in module casm.quantumespresso.qeio) (in module casm.seqquest.seqquest_io) (in module casm.vasp.io), [1] SpeciesDict (class in casm.vasp.io), [1] SpeciesError, [1], [2] status() (casm.quantumespresso.Relax method) (casm.seqquest.Relax method) (casm.vasp.Converge method) (casm.vasp.Relax method) stderr() (casm.api.API method) stdout() (casm.api.API method) submit() (casm.qewrapper.Relax method) (casm.questwrapper.Relax method) (casm.vaspwrapper.Converge method) (casm.vaspwrapper.Relax method) SubSpaceMatrixError (class in casm.vasp) super_kpoints() (casm.quantumespresso.qeio.KPoints method) (casm.vasp.io.Kpoints method), [1] supercell_calc_settings_dir() (casm.project.DirectoryStructure method) supercell_dir() (casm.project.DirectoryStructure method) symmetry_dir() (casm.project.DirectoryStructure method) System (class in casm.quantumespresso.qeio) SystemError

T

TapAction (class in casm.plotting) to_cart() (casm.seqquest.seqquest_io.Geom method)

to_json() (in module casm.learn) TrainingData (class in casm.learn)

U

unsort_dict() (casm.quantumespresso.qeio.Poscar method) (casm.seqquest.seqquest_io.Geom method) (casm.vasp.io.Poscar method), [1] update() (casm.quantumespresso.qeio.Poscar method) (casm.seqquest.seqquest_io.Geom method) (casm.seqquest.seqquest_io.LcaoIN method) (casm.vasp.io.Incar method), [1] (casm.vasp.io.Poscar method), [1] (casm.vasp.io.SpeciesDict method), [1] update_clex_hull_glyphs() (in module casm.plotting)

update_dft_hull_glyphs() (in module casm.plotting) update_errdir() (casm.quantumespresso.Relax method) (casm.seqquest.Relax method) (casm.vasp.Converge method) (casm.vasp.Relax method) update_rundir() (casm.quantumespresso.Relax method) (casm.seqquest.Relax method) (casm.vasp.Converge method) (casm.vasp.Relax method) update_scatter_glyphs() (in module casm.plotting)

V

values() (casm.vasp.io.SpeciesDict method), [1] 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) VaspError

VaspIO (class in casm.vasp.io), [1] VaspIOError, [1] Vasprun (class in casm.vasp.io), [1] VasprunError, [1] VaspWarning VaspWrapperError verbose (casm.project.Project attribute) view_on_tap() (in module casm.plotting) volume() (casm.quantumespresso.qeio.Poscar method) (casm.seqquest.seqquest_io.Cell method) (casm.vasp.io.Poscar method), [1] (casm.vaspwrapper.Converge static method)

W

W (casm.learn.FittingData attribute) WavecarError (class in casm.vasp) weighted_X (casm.learn.FittingData attribute) weighted_y (casm.learn.FittingData attribute) with_traceback() (casm.qewrapper.QEWrapperError method) (casm.quantumespresso.QuantumEspressoError method) (casm.quantumespresso.QuantumEspressoWarning method) (casm.quantumespresso.qeio.AtomicPositionsError method) (casm.quantumespresso.qeio.AtomicSpeciesError method) (casm.quantumespresso.qeio.CellError method) (casm.quantumespresso.qeio.CellParametersError method) (casm.quantumespresso.qeio.ControlError method) (casm.quantumespresso.qeio.ElectronsError method) (casm.quantumespresso.qeio.InfileError method) (casm.quantumespresso.qeio.IonsError method) (casm.quantumespresso.qeio.KPointsError method) (casm.quantumespresso.qeio.OutfileError method) (casm.quantumespresso.qeio.PoscarError method) (casm.quantumespresso.qeio.QErunError method) (casm.quantumespresso.qeio.QuantumEspressoIOError method) (casm.quantumespresso.qeio.SpeciesError method) (casm.quantumespresso.qeio.SystemError method) (casm.questwrapper.QuestWrapperError method) (casm.seqquest.RelaxError method) (casm.seqquest.SeqQuestError method) (casm.seqquest.SeqQuestWarning method) (casm.vasp.VaspError method) (casm.vasp.VaspWarning method) (casm.vasp.io.IncarError method), [1] (casm.vasp.io.KpointsError method), [1] (casm.vasp.io.OszicarError method), [1] (casm.vasp.io.OutcarError method), [1] (casm.vasp.io.PoscarError method), [1] (casm.vasp.io.SpeciesError method), [1] (casm.vasp.io.VaspIOError method), [1] (casm.vasp.io.VasprunError method), [1] (casm.vaspwrapper.VaspWrapperError method)

write() (casm.quantumespresso.qeio.IndividualSpecies method) (casm.quantumespresso.qeio.Poscar method) (casm.quantumespresso.qeio.Site method) (casm.seqquest.seqquest_io.LcaoIN method) (casm.seqquest.seqquest_io.SeqquestIO method) (casm.seqquest.seqquest_io.Site method) (casm.vasp.io.IndividualSpecies method), [1] (casm.vasp.io.Kpoints method), [1] (casm.vasp.io.Poscar method), [1] (casm.vasp.io.Site method), [1] (casm.vasp.io.VaspIO method), [1] write_atomfile() (casm.seqquest.seqquest_io.SeqquestIO method) write_charge() (casm.seqquest.seqquest_io.Site method) write_eci() (in module casm.project) write_geom() (casm.seqquest.seqquest_io.Geom method) write_header() (casm.quantumespresso.qeio.IndividualSpecies method) (casm.vasp.io.IndividualSpecies method), [1] write_pos() (casm.project.Selection method) write_POS() (casm.seqquest.seqquest_io.Cell method) (casm.seqquest.seqquest_io.Geom method) write_potcar() (casm.vasp.io.VaspIO method), [1] (in module casm.vasp.io), [1] write_quantum_espresso_input() (in module casm.quantumespresso.qeio) write_settings() (in module casm.qewrapper) (in module casm.questwrapper) (in module casm.vaspwrapper) write_species_settings() (in module casm.quantumespresso.qeio) (in module casm.vasp.io), [1] write_stopcar() (in module casm.vasp.io), [1] write_vasp_input() (in module casm.vasp.io), [1]

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)