pygauss package

Subpackages

• pygauss.cclib_patch package
  • Subpackages
    • pygauss.cclib_patch.parser package
      • Submodules
        • pygauss.cclib_patch.parser.data module
        • pygauss.cclib_patch.parser.gausscomparser module
        • pygauss.cclib_patch.parser.gaussianparser module
      • Module contents
  • Module contents
• pygauss.chemlab_patch package
  • Subpackages
    • pygauss.chemlab_patch.graphics package
      • Subpackages
        • pygauss.chemlab_patch.graphics.renderers package
          • Submodules
            • pygauss.chemlab_patch.graphics.renderers.atom module
            • pygauss.chemlab_patch.graphics.renderers.ballandstick module
            • pygauss.chemlab_patch.graphics.renderers.bond module
            • pygauss.chemlab_patch.graphics.renderers.line module
            • pygauss.chemlab_patch.graphics.renderers.triangles module
          • Module contents
      • Module contents
    • pygauss.chemlab_patch.io package
      • Subpackages
        • pygauss.chemlab_patch.io.handlers package
          • Module contents
      • Module contents
  • Module contents
• pygauss.chemview_patch package
  • Submodules
    • pygauss.chemview_patch.viewer module
  • Module contents
• pygauss.tests package
  • Submodules
    • pygauss.tests.test_molecule module
  • Module contents

Submodules

• pygauss.analysis module
• pygauss.docs module
• pygauss.file_io module
• pygauss.isosurface module
• pygauss.molecule module
• pygauss.transformations module
  • Requirements
• pygauss.utils module

Module contents

Python Gaussian chemical computation output analysis

This is a layer on top of the cclib/chemlab/chemview packages for analysing Gaussian input/output.

pygauss.get_test_folder()

return a folder obj of test data

pygauss.load_object(filename)

pygauss.load_object_meta(filename)

pygauss.run_nose(doctests=False, verbose=False)

pygauss.save_object(obj, filename, descript='')