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Intro:

  • ePSman: Management tools for ePolyScat job generation & execution
  • ePSman Overview

Basic demos:

  • ePSman ESgamess class notes & demos: molecule and Gamess job handling class
  • ESjob class - electronic structure file handling & ePS job creation
  • ESjob class - pt. 2 ePS job creation & run jobs

ESgamess class demos 2024:

  • ESgamess: molecule and Gamess job handling class (basic demo)
  • ESgamess: molecule and Gamess job handling class (symmetry and transformations demo)
  • ESmulti class - electronic structure computation for multiple geometries and bondscans

Function ref:

  • epsman package
ePSman
  • Overview: module code

All modules for which code is available

  • epsman.elecStructure.ESclass
  • epsman.elecStructure.ESclass_bk100621
  • epsman.elecStructure.ESjob
  • epsman.elecStructure.util
  • epsman.epsJob
  • epsman.epsProcessor
  • epsman.repo.jobJSON
  • epsman.repo.nbHeaderPost
  • epsman.repo.pkgFiles
  • epsman.repo.remoteUpload
  • epsman.sym.convertSyms
  • epsman.sym.defineSyms
  • epsman.web.buildSphinxHTML

© Copyright 2018, Paul Hockett.

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