esp

Helpers for generating ESP and electric field data using external tools

Modules

`exceptions`	Exceptions raised when generating ESP and electric field data
`psi4`	Compute ESP and electric field data using Psi4
`qcresults`	Reconstruct ESP and electric field data from existing QC records
`storage`	Store ESP and electric field data in SQLite databases

Classes

DFTGridSettings

An enumeration of the possible DFT grid settings to use when computing properties using PSI4.

ESPGenerator

A base class for classes which are able to generate the electrostatic potential of a molecule on a specified grid.

ESPSettings

A class which contains the settings to use in an ESP calculation.

PCMSettings

A class which describes the polarizable continuum model (PCM) to include in the calculation of an ESP.

`DFTGridSettings`	An enumeration of the possible DFT grid settings to use when computing properties using PSI4.
`ESPGenerator`	A base class for classes which are able to generate the electrostatic potential of a molecule on a specified grid.
`ESPSettings`	A class which contains the settings to use in an ESP calculation.
`PCMSettings`	A class which describes the polarizable continuum model (PCM) to include in the calculation of an ESP.