epsproc.util.summary module

epsproc.util.summary.getOrbInfo(jobInfo, molInfo)[source]

Pull orbital information for job from (jobInfo, molInfo) structures and return as Xarray.

20/09/20 v1 Adapted from routines in jobSummary().

epsproc.util.summary.jobSummary(jobInfo=None, molInfo=None, tolConv=0.01)[source]

Print some jobInfo stuff & plot molecular structure. (Currently very basic.)

  • jobInfo (dict, default = None) – Dictionary of job data, as generated by :py:function:`epsproc.IO.headerFileParse()` from source ePS output file.
  • molInfo (dict, default = None) – Dictionary of molecule data, as generated by epsproc.IO.molInfoParse() from source ePS output file.
  • tolConv (float, default = 1e-2) – Used to check for convergence in ExpOrb outputs, which defines single-center expansion of orbitals.

  • JobInfo (list)
  • orbInfo (dict) – Properties of ionizing orbital, as determined from (jobInfo, molInfo).

20/09/20 v2 Added orbInfo dict, and use this to hold all orbital related outputs for return. May break old codes (pre v1.2.6-dev).
Moved orbInfo to a separate function.

Display summary info data tables.

Works nicely in a notebook cell, with Pandas formatted table… but not from function?

For a more sophisticated Pandas conversion, see epsproc.util.conversion.multiDimXrToPD()