Command line interface

Attempts to find all files for seedname, filtered by inc args (default: all).

Explicit files can be passed using longname arguments. castep_outputs can parse most castep outputs including: .castep, .cell, .param, .geom, .md, .bands, .hug, .phonon_dos, .efield, .xrd_sf, .elf_fmt, .chdiff_fmt, .pot_fmt, .den_fmt, .elastic, .ts, .magres, .tddft, .err, .phonon, .cst_esp

usage: castep_outputs [-h] [-V] [-L {DEBUG,INFO,WARNING,ERROR,CRITICAL}]
                      [-o OUTPUT] [-f {json,ruamel,pyyaml,pprint,print}] [-t]
                      [-A] [--inc-castep] [--inc-cell] [--inc-param]
                      [--inc-geom] [--inc-md] [--inc-bands] [--inc-hug]
                      [--inc-phonon_dos] [--inc-efield] [--inc-xrd_sf]
                      [--inc-elf_fmt] [--inc-chdiff_fmt] [--inc-pot_fmt]
                      [--inc-den_fmt] [--inc-elastic] [--inc-ts]
                      [--inc-magres] [--inc-tddft] [--inc-err] [--inc-phonon]
                      [--inc-cst_esp] [--castep [CASTEP ...]]
                      [--cell [CELL ...]] [--param [PARAM ...]]
                      [--geom [GEOM ...]] [--md [MD ...]]
                      [--bands [BANDS ...]] [--hug [HUG ...]]
                      [--phonon_dos [PHONON_DOS ...]] [--efield [EFIELD ...]]
                      [--xrd_sf [XRD_SF ...]] [--elf_fmt [ELF_FMT ...]]
                      [--chdiff_fmt [CHDIFF_FMT ...]]
                      [--pot_fmt [POT_FMT ...]] [--den_fmt [DEN_FMT ...]]
                      [--elastic [ELASTIC ...]] [--ts [TS ...]]
                      [--magres [MAGRES ...]] [--tddft [TDDFT ...]]
                      [--err [ERR ...]] [--phonon [PHONON ...]]
                      [--cst_esp [CST_ESP ...]]
                      ...

Positional Arguments

seedname

Seed name for data

Named Arguments

-V, --version

show program’s version number and exit

-L, --log

Possible choices: DEBUG, INFO, WARNING, ERROR, CRITICAL

Verbose output

Default: 'WARNING'

-o, --output

File to write output, default: screen

-f, --out-format

Possible choices: json, ruamel, pyyaml, pprint, print

Output format

Default: 'json'

-t, --testing

Set testing mode to produce flat outputs

Default: False

-A, --inc-all

Extract all available information

Default: False

--inc-castep

Extract .castep information

Default: False

--inc-cell

Extract .cell information

Default: False

--inc-param

Extract .param information

Default: False

--inc-geom

Extract .geom information

Default: False

--inc-md

Extract .md information

Default: False

--inc-bands

Extract .bands information

Default: False

--inc-hug

Extract .hug information

Default: False

--inc-phonon_dos

Extract .phonon_dos information

Default: False

--inc-efield

Extract .efield information

Default: False

--inc-xrd_sf

Extract .xrd_sf information

Default: False

--inc-elf_fmt

Extract .elf_fmt information

Default: False

--inc-chdiff_fmt

Extract .chdiff_fmt information

Default: False

--inc-pot_fmt

Extract .pot_fmt information

Default: False

--inc-den_fmt

Extract .den_fmt information

Default: False

--inc-elastic

Extract .elastic information

Default: False

--inc-ts

Extract .ts information

Default: False

--inc-magres

Extract .magres information

Default: False

--inc-tddft

Extract .tddft information

Default: False

--inc-err

Extract .err information

Default: False

--inc-phonon

Extract .phonon information

Default: False

--inc-cst_esp

Extract .cst_esp information

Default: False

--castep

Extract from CASTEP as .castep type

Default: []

--cell

Extract from CELL as .cell type

Default: []

--param

Extract from PARAM as .param type

Default: []

--geom

Extract from GEOM as .geom type

Default: []

--md

Extract from MD as .md type

Default: []

--bands

Extract from BANDS as .bands type

Default: []

--hug

Extract from HUG as .hug type

Default: []

--phonon_dos

Extract from PHONON_DOS as .phonon_dos type

Default: []

--efield

Extract from EFIELD as .efield type

Default: []

--xrd_sf

Extract from XRD_SF as .xrd_sf type

Default: []

--elf_fmt

Extract from ELF_FMT as .elf_fmt type

Default: []

--chdiff_fmt

Extract from CHDIFF_FMT as .chdiff_fmt type

Default: []

--pot_fmt

Extract from POT_FMT as .pot_fmt type

Default: []

--den_fmt

Extract from DEN_FMT as .den_fmt type

Default: []

--elastic

Extract from ELASTIC as .elastic type

Default: []

--ts

Extract from TS as .ts type

Default: []

--magres

Extract from MAGRES as .magres type

Default: []

--tddft

Extract from TDDFT as .tddft type

Default: []

--err

Extract from ERR as .err type

Default: []

--phonon

Extract from PHONON as .phonon type

Default: []

--cst_esp

Extract from CST_ESP as .cst_esp type

Default: []