CatKit: Catalysis Kit

Welcome to CatKit! A staging ground for computational tools which are generally useful for catalysis research. The goal of the project is to provide a communal location for those interested in hosting such tools under a common banner. In doing so, we hope to provide the infrastructure to produce more advanced functionality based on modular components of individual contributors.

Contents

• CatKit
• CatGen
• CatHub
• CatFlow
• Modules
  • Subpackages
    • catkit.gen package
      • Subpackages
        • catkit.gen.analysis package
          • Submodules
          • catkit.gen.analysis.classifier module
          • catkit.gen.analysis.matching module
          • catkit.gen.analysis.reconfiguration module
          • Module contents
      • Submodules
      • catkit.gen.adsorption module
      • catkit.gen.geometry module
      • catkit.gen.molecules module
      • catkit.gen.pathways module
      • catkit.gen.route module
      • catkit.gen.surface module
      • catkit.gen.utils module
      • Module contents
    • catkit.pawprint package
      • Submodules
      • catkit.pawprint.generator module
      • catkit.pawprint.operations module
      • Module contents
    • catkit.flow package
      • Submodules
      • catkit.flow.fwespresso module
      • catkit.flow.fwio module
      • catkit.flow.hpcio module
      • catkit.flow.qeio module
      • Module contents
    • catkit.hub package
      • Subpackages
        • catkit.hub.ase_tools package
          • Submodules
          • catkit.hub.ase_tools.gas_phase_references module
          • Module contents
      • Submodules
      • catkit.hub.ase_connect module
      • catkit.hub.cathubsqlite module
      • catkit.hub.cli module
      • catkit.hub.convert_traj module
      • catkit.hub.create_user module
      • catkit.hub.db2server module
      • catkit.hub.folder2db module
      • catkit.hub.folder_check module
      • catkit.hub.folderreader module
      • catkit.hub.maintain_server module
      • catkit.hub.make_folders_template module
      • catkit.hub.organize module
      • catkit.hub.postgresql module
      • catkit.hub.psql_server_connect module
      • catkit.hub.query module
      • catkit.hub.tools module
      • Module contents
  • catkit.build module
  • catkit.enumeration module
  • catkit.db module
  • catkit.gratoms module
  • catkit.learn module