Welcome to ePSman - job management tools for ePolyScat

Intro:

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

Basic demos:

• ePSman ESgamess class notes & demos: molecule and Gamess job handling class
  • Imports
  • Molecule creation routines
  • pyGamess wrapper
  • Symmetry & frame transformations
  • Additional Gamess parameters
  • Additional transformations
  • Minimal job pipeline to generate electronic structure & input files for ePolyScat
  • Generating electronic strucutres for a range of geometries
• ESjob class - electronic structure file handling & ePS job creation
  • Imports
  • Class creation
  • Molden file creation demo
  • Create ePolyScat input from Gamess source
  • Versions
• ESjob class - pt. 2 ePS job creation & run jobs
  • Imports
  • Class creation with host
  • Build ePS job
  • Energies & job chuncking
  • More about ePS input files
  • Versions

ESgamess class demos 2024:

• ESgamess: molecule and Gamess job handling class (basic demo)
  • Imports
  • Molecule creation routines
  • pyGamess wrapper
  • Symmetry & frame transformations
  • Additional Gamess parameters
  • Additional transformations
  • Minimal job pipeline to generate electronic structure & input files for ePolyScat
  • Versions
• ESgamess: molecule and Gamess job handling class (symmetry and transformations demo)
  • Imports
  • Create molecule
  • pyGamess wrapper
  • Symmetry & frame transformations
  • Versions
• ESmulti class - electronic structure computation for multiple geometries and bondscans
  • Bondscans - init from reference molecule and scan a bond
  • Generating electronic strucutres for a range of geometries
  • Versions

Function ref:

• epsman package
  • Subpackages
    • epsman.elecStructure package
      • Submodules
      • Module contents
    • epsman.repo package
      • Submodules
      • Module contents
    • epsman.sym package
      • Submodules
      • Module contents
    • epsman.web package
      • Submodules
      • Module contents
  • Submodules
    • epsman.epsJob module
      • epsJob
    • epsman.epsProcessor module
      • epsProcessor
  • Module contents
    • ePSman Generation functions

Indices and tables

• Index

• Module Index

• Search Page