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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
    • Subpackages
      • epsman.elecStructure package
      • epsman.repo package
        • Submodules
        • Module contents
      • epsman.sym package
      • epsman.web package
    • Submodules
    • Module contents
ePSman
  • epsman package
  • epsman.repo package
  • View page source

epsman.repo package

Submodules

  • epsman.repo.figshare_test module
  • epsman.repo.jobJSON module
    • readNBdetailsJSON()
    • writeNBdetailsJSON()
  • epsman.repo.nbHeaderPost module
    • constructFooter()
    • constructHeader()
    • getInfo()
    • writeFooter()
    • writeHeader()
    • writeReadme()
  • epsman.repo.pkgFiles module
    • buildPkg()
    • checkArch()
    • convert_bytes()
    • getFilesPkg()
    • setJobRoot()
  • epsman.repo.remoteUpload module
    • convert_bytes()
    • readNBdetailsJSON()
    • splitArchFiles()
    • uploadRepoFiles()
    • writeNBdetailsJSON()
  • epsman.repo.zenodo_test module

Module contents

Repo functions

Tools for building pkgs and uploading to repositories for ePS jobs.

These are usually run headless on remote machine.

Most code is called via methods in .._repo.py.

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© Copyright 2018, Paul Hockett.

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