ePSman
RTD
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
epsman.repo.zenodo_test module
View page source
epsman.repo.zenodo_test module