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PQAnalysis
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PQAnalysis

Use PQAnalysis

  • Getting Started
  • Learn the Python API
  • Example data
  • From trajectory to figure
  • Analyses
    • Radial Distribution Function
      • RDF: Theory and Validity
    • Mean Square Displacement
      • MSD: Theory and Validity
    • VACF and Spectra
      • VACF: Theory and Validity
    • Vibrational Analysis
      • Vibrations: Theory and Validity
    • Total Linear Momentum
  • Python Functions
  • Command Line
  • Files and Formats
    • Analysis input files
    • Atom selections
    • Analysis Output Files
    • Native format
    • CSV and TSV
    • XVG and xmgrace
    • Additional outputs
    • Converting existing output
    • RDF
    • MSD
    • VACF and charge-flux correlation
    • Broadened spectrum
    • Total linear momentum
    • Vibrational analysis
  • Package Reference
  • References

Develop PQAnalysis

  • Development
    • Architecture
    • Adding an Analysis
    • Scientific Validation
    • Release Process
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cli¶

This module provides a set of command line tools for the PQAnalysis package.

Submodules¶

  • add_molecules
  • build_nep_traj
  • build_spectrum
  • check_momentum
  • continue_input
  • convert
  • gen2xyz
  • main
  • msd
  • rdf
  • rst2xyz
  • traj2box
  • traj2extxyz
  • traj2qmcfc
  • vacf
  • vibrations
  • xyz2gen
  • xyz2rst
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  • cli
    • Submodules