dgpost: apidoc documentation

dgpost.run_with_arguments()

Main external execution function.

This is the function executed when dgpost is launched using the executable. It processes the --version command, sets the loglevel based on the number of -v/-q passed, and forwards the infile argument to run().

dgpost.run(path: str, patch: str | None = None) → tuple[dict, dict]

Main API execution function. Loads the recipe from the provided path, patches the file paths specified within the recipe, if necessary, and processes the following entries, in order:

• load,

• extract,

• pivot,

• transform,

• plot,

• save.

Note

When saving a table, its metadata entry will contain dgpost version information, as well as a copy of the recipe used to create the saved object.

Parameters:

path – Path to the job specification, passed to dgpost.utils.parse()

Returns:

A tuple of the loaded datagrams and exported & transformed tables.

Return type:

(datagrams, tables)

Subpackages

• dgpost.transform package
  • Subpackages
    • dgpost.transform.circuit_utils package
      • Submodules
  • Submodules
    • catalysis: common calculations in catalytic testing
      • conversion()
      • selectivity()
      • catalytic_yield()
      • atom_balance()
    • chromatography: chromatographic trace postprocessing library
      • integrate_trace()
      • apply_calibration()
    • complex: utilities for handling complex numbers
      • to_rectangular()
      • to_polar()
    • electrochemistry: calculations relevant in electrochemistry
      • nernst()
      • fe()
      • charge()
      • average_current()
    • impedance: fitting electrochemical impedance spectra
      • fit_circuit()
      • calc_circuit()
      • lowest_real_impedance()
    • mixtures: converting representations of mixtures
      • flows_to_fractions()
      • fractions_to_flows()
    • rates: determining molar rates of chemical species
      • flow_to_molar()
      • batch_to_molar()
    • reflection: utilities for processing reflection coefficient traces
      • prune_cutoff()
      • prune_gradient()
      • qf_kajfez()
      • qf_naive()
      • qf_lorentz()
    • table: utilities for operations with tables
      • sum_namespace()
      • combine_namespaces()
      • combine_columns()
      • set_uncertainty()
      • apply_linear()
      • apply_inverse()
• dgpost.utils package
  • extract()
  • transform()
  • load()
  • parse()
  • save()
  • plot()
  • pivot()
  • Submodules
    • extract: extract and interpolate data into tables
      • Extract
      • get_step()
      • get_constant()
      • extract()
      • extract_obj()
    • helpers: helper functions for the transform package
    • element_from_formula()
    • default_element()
    • name_to_chem()
    • columns_to_smiles()
    • electrons_from_smiles()
    • pQ()
    • separate_data()
    • load_data()
    • kwarg_to_quantity()
    • merge_units()
    • combine_tables()
    • arrow_to_multiindex()
    • keys_in_df()
    • key_to_tuple()
    • get_units()
    • set_units()
    • fill_nans()
    • load: load datagrams and tables
      • Load
      • load()
    • parse: YAML and JSON input handler
    • update_recipe()
    • parse()
    • pivot: reorder tables using columns
      • Pivot
      • pivot()
    • plot: create reproducible plots from tables
      • Plot
      • apply_plot_style()
      • plt_axes()
      • plot()
    • save: save and export tables into files
      • Save
      • save()
    • transform: transform and calculate data in tables
      • Transform
      • transform()

Submodules

• dgpost.main
• run()
• run_with_arguments()