Welcome to PyBigDFT’s documentation!

This package is a collection of Python Modules that are conceived for pre- and post- processing of BigDFT input and output files. Such modules are supposed to enhance the BigDFT experience by high-level approach. Also, calculators and workflows are supposed to be created and inspected with modules of the PyBigDFT package.

The documentation of this package is described in

• How to write documentation in this package

Module Members

Input file representation and usage from Python

• BigDFT.Inputfiles module

Input Actions on the BigDFT input file

• BigDFT.InputActions module
  • Basic Setup and common functionalities
  • Self-Consistent-Field setup and algorithms
  • Input-Output and restart
  • Post-Processing and other functionalities
  • Setting atomic-based information and other functionalities

Analysis of Logfiles and Ground-state related properties

• BigDFT.Logfiles module

• BigDFT.DoS module

• BigDFT.PDoS module

Processing of Fragment-related quantities

• BigDFT.Systems module

• BigDFT.Fragments module

• BigDFT.Atoms module

• BigDFT.IO module

Processing of Linear Response Calculations and excitations

• BigDFT.LRTDDFT module

Calculators to be used with BigDFT package to trigger runs of the code

• BigDFT.Calculators module

Organize runs and analyze output in a dataset

• BigDFT.PostProcessing module

• BigDFT.Visualization module

• BigDFT.Datasets module

Tools for the analysis of Biological systems

• BigDFT.BioQM module

Interoperability with other chemistry programs

• BigDFT.Interop.ASEInterop module

• BigDFT.Interop.BabelInterop module

• BigDFT.Interop.DFTBInterop module

• BigDFT.Interop.DispersionInterop module

• BigDFT.Interop.MRChemInterop module

• BigDFT.Interop.PSI4Interop module

• BigDFT.Interop.RDKitInterop module

• BigDFT.Interop.XTBInterop module

• BigDFT.Interop.OpenMMInterop module

• BigDFT.Interop.RemoteManagerInterop module

Index of the Package

• PyBigDFT
  • BigDFT package
    • Subpackages
      • BigDFT.Database package
        • Submodules
          • BigDFT.Database.Molecules module
        • Module contents
      • BigDFT.Interop package
        • Submodules
          • BigDFT.Interop.ASEInterop module
          • BigDFT.Interop.BabelInterop module
          • BigDFT.Interop.DFTBInterop module
          • BigDFT.Interop.DNAviewerInterop module
          • BigDFT.Interop.DispersionInterop module
          • BigDFT.Interop.MRChemInterop module
          • BigDFT.Interop.NWChemInterop module
          • BigDFT.Interop.OpenMMInterop module
          • BigDFT.Interop.PSI4Interop module
          • BigDFT.Interop.PolarisInterop module
          • BigDFT.Interop.RDKitInterop module
          • BigDFT.Interop.RemoteManagerInterop module
          • BigDFT.Interop.XTBInterop module
        • Module contents
      • BigDFT.scripts package
        • Subpackages
          • BigDFT.scripts.psppar package
            • Module contents
        • Submodules
          • BigDFT.scripts.DeltaTest module
          • BigDFT.scripts.InputGenerator module
        • Module contents
    • Submodules
      • BigDFT.Atoms module
      • BigDFT.BZ module
      • BigDFT.BioQM module
      • BigDFT.CDFT module
      • BigDFT.Calculators module
      • BigDFT.Datasets module
      • BigDFT.DoS module
      • BigDFT.Fragments module
      • BigDFT.IO module
      • BigDFT.InputActions module
        • Basic Setup and common functionalities
        • Self-Consistent-Field setup and algorithms
        • Input-Output and restart
        • Post-Processing and other functionalities
        • Setting atomic-based information and other functionalities
      • BigDFT.Inputfiles module
      • BigDFT.LRTDDFT module
      • BigDFT.LogUtils module
      • BigDFT.Logfiles module
      • BigDFT.PDoS module
      • BigDFT.PointParticles module
      • BigDFT.PostProcessing module
      • BigDFT.Spillage module
      • BigDFT.Stats module
      • BigDFT.Systems module
      • BigDFT.UnitCells module
      • BigDFT.Visualization module
      • BigDFT.check_examples module
      • BigDFT.wahba module
    • Module contents
  • conftest module

Indices and tables

• Index

• Module Index

• Search Page