Index

Symbols

--angle-tolerance matchest-prim command line option --angtol matchest-pmg-convert-cell command line option --cell-type matchest-pmg-convert-cell command line option --charges matchest-charge-neutral-combinations command line option --comma-sep matchest-kpoints command line option --filetype matchest-spg command line option --in-place matchest-trim-vasprun command line option --input-format matchest-prim command line option --max matchest-kpoints command line option --min matchest-kpoints command line option --nmax matchest-charge-neutral-combinations command line option --no-progress matchest-check-vasp-inputs command line option --no-recursive matchest-check-vasp-inputs command line option --no-sort matchest-view-files-ovito command line option --no-table matchest-check-vasp-inputs command line option --output matchest-check-vasp-inputs command line option matchest-trim-vasprun command line option --output-file matchest-prim command line option --output-format matchest-prim command line option --output-type matchest-pmg-convert-cell command line option --precision matchest-prim command line option

--progress matchest-check-vasp-inputs command line option --queue matchest-check-vasp-inputs command line option --realspace matchest-kpoints command line option --recursive matchest-check-vasp-inputs command line option --sort matchest-view-files-ovito command line option --species matchest-charge-neutral-combinations command line option --symprec matchest-pmg-convert-cell command line option --table matchest-check-vasp-inputs command line option --threshold matchest-prim command line option --type matchest-kpoints command line option --vasp matchest-kpoints command line option --verbose matchest-prim command line option -a matchest-prim command line option -c matchest-pmg-convert-cell command line option -i matchest-trim-vasprun command line option -o matchest-check-vasp-inputs command line option matchest-pmg-convert-cell command line option matchest-prim command line option matchest-trim-vasprun command line option -p matchest-prim command line option -t matchest-prim command line option -v matchest-prim command line option

_

__init__() (matchest.cli.vaspcheck.CalculationInfo method) (matchest.cli.vaspcheck.VASPInputChecker method) (matchest.cli.vaspcheck.VaspScanner method) (matchest.dotcastep.DotCastep method) (matchest.dotcastep.ScfStats method)

A

ase_to_castep_index() (in module matchest.casteputils)

atoms_to_castep() (in module matchest.casteputils) avg_time (matchest.dotcastep.ScfStats property)

C

calc_kpt_tuple() (in module matchest.cli.kpoints) calc_kpt_tuple_naive() (in module matchest.cli.kpoints) calc_kpt_tuple_recip() (in module matchest.cli.kpoints) CalculationInfo (class in matchest.cli.vaspcheck) castep_to_atoms() (in module matchest.casteputils)

check_calculation() (matchest.cli.vaspcheck.VASPInputChecker method) check_calculations() (matchest.cli.vaspcheck.VaspScanner method) computational_cost (matchest.cli.vaspcheck.CalculationInfo property) count_scf_lines() (in module matchest.casteputils) CriticalInputError cutoff_series() (in module matchest.cli.kpoints)

D

DIRECTORY matchest-check-vasp-inputs command line option directory (matchest.cli.vaspcheck.VaspScanner attribute) DOT_CASTEP matchest-castep-scf-info command line option matchest-castep-timing command line option

DotCastep (class in matchest.dotcastep) duration (matchest.dotcastep.ScfStats property)

E

estimate_bands() (matchest.cli.vaspcheck.VASPInputChecker method)

estimate_nkpts() (matchest.cli.vaspcheck.VASPInputChecker method)

F

ffree (matchest.dotcastep.ScfStats property) FILE matchest-vasp-max-force command line option FILENAME matchest-kpoints command line option matchest-spg command line option matchest-vasp-conv command line option

FILES matchest-view-files-ovito command line option find_vasp_calculations() (matchest.cli.vaspcheck.VaspScanner method) find_vasp_calculations_in_queue() (matchest.cli.vaspcheck.VaspScanner method) finish (matchest.dotcastep.ScfStats property)

G

generate_ionic_fix_cons() (in module matchest.casteputils) generate_report() (matchest.cli.vaspcheck.VaspScanner method) get_energy_from_misc() (in module matchest.aiida_utils.pmg) get_entry_from_calc() (in module matchest.aiida_utils.pmg) get_functional() (in module matchest.aiida_utils.vasp) get_increments() (in module matchest.cli.kpoints) get_ir_kpoints_and_weights() (in module matchest.utils.kmesh) (matchest.cli.vaspcheck.VASPInputChecker method)

get_ir_kpoints_and_weights_from_atoms() (in module matchest.utils.kmesh) get_ir_kpoints_and_weights_from_pymatgen() (in module matchest.utils.kmesh) get_kpoints_spacing() (matchest.cli.vaspcheck.VASPInputChecker method) get_primitive() (in module matchest.cli.structure) get_primitive_atoms() (in module matchest.cli.structure) get_spacegroup() (in module matchest.cli.structure) get_u_elem() (in module matchest.aiida_utils.vasp) get_u_map() (in module matchest.aiida_utils.vasp) grid_address_to_recip_coord() (in module matchest.utils.kmesh)

I

incar_path (matchest.cli.vaspcheck.VASPInputChecker attribute) INPUT matchest-pmg-convert-cell command line option INPUT_FILE matchest-prim command line option matchest-trim-vasprun command line option

InputCheckError is_hybrid_dft (matchest.cli.vaspcheck.CalculationInfo attribute), [1] issues (matchest.cli.vaspcheck.CalculationInfo attribute), [1]

K

kpar (matchest.cli.vaspcheck.CalculationInfo attribute), [1] kpoints_main() (in module matchest.cli.kpoints)

kpoints_path (matchest.cli.vaspcheck.VASPInputChecker attribute) kspacing_series() (in module matchest.cli.kpoints)

L

load_mp_struct() (in module matchest.aiida_utils.pmg)

M

matchest module matchest-castep-scf-info command line option DOT_CASTEP matchest-castep-timing command line option DOT_CASTEP matchest-charge-neutral-combinations command line option --charges --nmax --species matchest-check-vasp-inputs command line option --no-progress --no-recursive --no-table --output --progress --queue --recursive --table -o DIRECTORY matchest-kpoints command line option --comma-sep --max --min --realspace --type --vasp FILENAME matchest-pmg-convert-cell command line option --angtol --cell-type --output-type --symprec -c -o INPUT OUTPUT matchest-prim command line option --angle-tolerance --input-format --output-file --output-format --precision --threshold --verbose -a -o -p -t -v INPUT_FILE matchest-spg command line option --filetype FILENAME

matchest-trim-vasprun command line option --in-place --output -i -o INPUT_FILE TAG_TO_REMOVE matchest-vasp-conv command line option FILENAME matchest-vasp-max-force command line option FILE matchest-view-files-ovito command line option --no-sort --sort FILES matchest.aiida_utils.pmg module matchest.aiida_utils.vasp module matchest.casteputils module matchest.cli.geomconv module matchest.cli.kpoints module matchest.cli.structure module matchest.cli.vaspcheck module matchest.dotcastep module matchest.utils.kmesh module max_cost_threshold (matchest.cli.vaspcheck.VASPInputChecker attribute) mean_ionic_loop (matchest.dotcastep.DotCastep property) mean_loop (matchest.dotcastep.DotCastep property) (matchest.dotcastep.ScfStats property) mean_scf_steps (matchest.dotcastep.DotCastep property) metadata (matchest.cli.vaspcheck.CalculationInfo attribute) min_cost_threshold (matchest.cli.vaspcheck.VASPInputChecker attribute) module matchest matchest.aiida_utils.pmg matchest.aiida_utils.vasp matchest.casteputils matchest.cli.geomconv matchest.cli.kpoints matchest.cli.structure matchest.cli.vaspcheck matchest.dotcastep matchest.utils.kmesh

N

n_atoms (matchest.cli.vaspcheck.CalculationInfo attribute), [1] n_bands (matchest.cli.vaspcheck.CalculationInfo attribute), [1] n_electrons (matchest.cli.vaspcheck.CalculationInfo attribute), [1]

n_kpoints (matchest.cli.vaspcheck.CalculationInfo attribute), [1] ncore (matchest.cli.vaspcheck.CalculationInfo attribute), [1] npar (matchest.cli.vaspcheck.CalculationInfo attribute), [1] ntasks (matchest.cli.vaspcheck.CalculationInfo attribute), [1]

O

outcar_info (matchest.cli.vaspcheck.CalculationInfo attribute), [1]

OUTPUT matchest-pmg-convert-cell command line option

P

parallel_info (matchest.dotcastep.DotCastep property) parse() (matchest.dotcastep.DotCastep method) parse_geom_info() (matchest.dotcastep.DotCastep method) parse_incar() (matchest.cli.vaspcheck.VASPInputChecker method) parse_kpoints() (matchest.cli.vaspcheck.VASPInputChecker method) parse_outcar() (matchest.cli.vaspcheck.VASPInputChecker method) parse_poscar_elements() (matchest.cli.vaspcheck.VASPInputChecker method)

parse_poscar_structure() (matchest.cli.vaspcheck.VASPInputChecker method) parse_potcar() (matchest.cli.vaspcheck.VASPInputChecker method) parse_submit_script() (matchest.cli.vaspcheck.VASPInputChecker method) path (matchest.cli.vaspcheck.CalculationInfo attribute), [1] poscar_path (matchest.cli.vaspcheck.VASPInputChecker attribute) potcar_path (matchest.cli.vaspcheck.VASPInputChecker attribute) print_vasp_conv() (in module matchest.cli.geomconv)

R

read_popn() (in module matchest.casteputils)

reduce_formula_no_polyanion() (in module matchest.aiida_utils.pmg) root_dir (matchest.cli.vaspcheck.VASPInputChecker attribute)

S

scfs (matchest.dotcastep.DotCastep property) ScfStats (class in matchest.dotcastep)

show_progress (matchest.cli.vaspcheck.VaspScanner attribute) sort_atoms_castep() (in module matchest.casteputils) start (matchest.dotcastep.ScfStats property)

T

TAG_TO_REMOVE matchest-trim-vasprun command line option

take_popn() (in module matchest.casteputils)

V

VASPInputChecker (class in matchest.cli.vaspcheck)

VaspScanner (class in matchest.cli.vaspcheck)

W

wrap_text() (in module matchest.cli.vaspcheck)