epsman package

Subpackages

• epsman.elecStructure package
  • Submodules
    • epsman.elecStructure.ESclass module
      • EShandler
      • moldenCCLIBReformatted
    • epsman.elecStructure.ESclass_bk100621 module
      • EShandler
      • fileParse()
      • moldenCCLIBReformatted
    • epsman.elecStructure.ESjob module
      • ESjob
    • epsman.elecStructure.ESmulti module
    • epsman.elecStructure.gamess module
    • epsman.elecStructure.util module
      • ePSman electronic structure utility functions
      • readMoldenGeoms()
  • Module contents
• 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
• epsman.sym package
  • Submodules
    • epsman.sym.convertSyms module
      • convertSymsGamessePS()
      • setePSPGlabel()
    • epsman.sym.defineSyms module
      • getGamessSymmetries()
      • getePSsymmetries()
  • Module contents
• epsman.web package
  • Submodules
    • epsman.web.buildSphinxHTML module
      • genSphinxIndex()
  • Module contents

Submodules

• epsman.epsJob module
  • epsJob
    • epsJob.checkFiles()
    • epsJob.checkLocalFiles()
    • epsJob.createJobDirTree()
    • epsJob.getFileList()
    • epsJob.initConnection()
    • epsJob.multiEChunck()
    • epsJob.pullFile()
    • epsJob.pullFileDict()
    • epsJob.pushFile()
    • epsJob.pushFileDict()
    • epsJob.runJobs()
    • epsJob.setAttribute()
    • epsJob.setAttributesFromDict()
    • epsJob.setGenFile()
    • epsJob.setHost()
    • epsJob.setHostDefns()
    • epsJob.setJob()
    • epsJob.setJobPaths()
    • epsJob.setPaths()
    • epsJob.setScripts()
    • epsJob.setWrkDir()
    • epsJob.syncFilesDict()
    • epsJob.tidyJobs()
    • epsJob.writeGenFile()
    • epsJob.writeInp()
• epsman.epsProcessor module
  • epsProcessor
    • epsProcessor.buildArch()
    • epsProcessor.buildSite()
    • epsProcessor.buildUploads()
    • epsProcessor.checkArchFiles()
    • epsProcessor.checkRepoFiles()
    • epsProcessor.cpESFiles()
    • epsProcessor.delRepoItem()
    • epsProcessor.fileListCheck()
    • epsProcessor.getArchLogs()
    • epsProcessor.getNotebookJobList()
    • epsProcessor.getNotebookList()
    • epsProcessor.getNotebooks()
    • epsProcessor.initRepo()
    • epsProcessor.nbDetailsSummary()
    • epsProcessor.nbWriteHeader()
    • epsProcessor.pkgOverride()
    • epsProcessor.publishRepoItem()
    • epsProcessor.publishUploads()
    • epsProcessor.readNBdetailsJSON()
    • epsProcessor.runNotebooks()
    • epsProcessor.searchRepo()
    • epsProcessor.setESFiles()
    • epsProcessor.setNotebookTemplate()
    • epsProcessor.submitUploads()
    • epsProcessor.tidyNotebooks()
    • epsProcessor.updateArch()
    • epsProcessor.updateUploads()
    • epsProcessor.updateWebNotebookFiles()
    • epsProcessor.uploadRepoFiles()
    • epsProcessor.writeJobJSON()
    • epsProcessor.writeNBdetailsJSON()

Module contents

ePSman Generation functions

16/02/21 Updating packaging and structure.

• Converted to proper package structure + setup.py.

• Restrucutred main class.

03/10/19 Converting to class-based version to allow for transparent param settings.

Imports moved to __init__.py

02/10/19 First development version, based on old shell scripts (circa 2010, 2015).

Dev on Bemo, see

http://localhost:8889/notebooks/python/remote/N2_tests/ePS_input_write_file_tests_290919.ipynb http://localhost:8889/notebooks/python/remote/N2_tests/ePSman_dev_021019.ipynb