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.)
- Parameters
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.
- Returns
JobInfo (list)
orbInfo (dict) – Properties of ionizing orbital, as determined from (jobInfo, molInfo).
History
- 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.
- epsproc.util.summary.lmSymSummary(data)[source]
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()