digichem result

usage: digichem result [-h] [-I] [-V] [--log_level {DEBUG,INFO,WARNING,ERROR,CRITICAL,OFF}] [-S [SETTING ...]] [--config_files [CONFIG_FILES ...]] [-C [CALC ...]] [-m [MERGE ...]] [-N [NUM_CPU]] [--format {auto,log,yaml,json}] [-i] [-n]
                       [-F FLOAT] [-y | -j | -c | -t | -d | -a | -s] [-f [FILTERS ...]] [-O OUTPUT] [-A]
                       [log_files ...]

Positional Arguments

log_files

a (number of) calculation result file(s) (.log) to extract results from

Default: []

Named Arguments

-C, --calc, --calculation

specify a number of log files that all correspond to the same calculation

Default: []

-m, --merge

a (number of) calculation result file(s) (.log) from which individual results should be merged together, presenting a summary of the merged data rather than each calculation separately

Default: []

-N, --num_cpu

the number of CPUs to use in parallel to parse given log_files, defaults to the number of CPUs on the system

Default: 12

--format

Possible choices: auto, log, yaml, json

the format of the log files to parse, the default is to intelligently guess for each file

Default: “auto”

-i, --ignore

ignore missing properties rather than stopping

Default: False

-n, --none

return an empty value when a missing property is encountered rather than returning nothing at all

Default: False

-F, --float

number format to use for floats in tabular formats (–sumary, –table and –table-property)

Default: “.2f”

-f, --filters

a list of filters to restrict which data is parsed (SCF, MOS, atoms etc)

Default: []

-O, --output

a filename/path to write results to. If none is give, results will be written to stdout, which can also be explicitly requested with ‘-’

Default: “-”

-A, --auto

automatically populate a calculation result directory with result files

Default: False

General Options

General options that control various aspects of silico

-I, --interactive

Run this command interactively

Default: False

-V, --verbose

Increase verbosity, stack with itself to further increase verbosity (each time this option is given, log_level is increased by one stage)

--log_level

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

The level of messages to print

-S, --setting

Set a config option to a value. Options of this type are parsed as if they were a config file (in yaml format) and are then used to set corresponding options, eg -S “absorption_graph: {fwhm: 100}”

Default: []

--config_files

An additional config file to read from. See the master config file for possible config options. Note that the master config file (at silico/data/config/silico.yaml) and user config file (at ~/.config/silico/silico.yaml) are always read automatically and do not need to be specified here. Multiple files may be given and will be processed in the order specified (the last having highest priority)

Default: []

output format

the format to write results to. Only one option from the following may be chosen

-y, --yaml

yaml format

Default: “yaml”

-j, --json

json format

-c, --csv

CSV tabular format; shows one row per result; useful for comparing many results at once

-t, --table

text table format; shows one row per result; useful for comparing many results at once

-d, --csv-property

text property table format; shows one property per table

-a, --table-property

text property table format; shows one property per table

-s, --summary

summary text format