Welcome to pysurf’s documentation!

Contents:

• PySurf-FSSH: New Plugin for PySurf to Perform Nonadiabatic Dynamics using FSSH
  • Requirements
  • Documentation:
  • Credits:
• Installation
  • From sources
• Tutorial: Write an Interpolator
  • Example: Nearest Neighbor Interpolator
• Tutorial: Add a Model System
  • Example: 1D Harmonic Oscillator
• Tutorial: Write a Abinitio-Interface
  • Example: Adopter to the Atomic Simulation Environment
  • Example: PySCF interface:
• Tutorial: Write a Sampler
  • Example: Gromacs Trajectory Sampler
• Tutorial: Single Point Calculation
• Tutorial: Trajectory Surface Hopping
• Step 1: Sampling
• Step 2: Setup the calculations
• Step 3: Start the calculations
• Tutorial: Write your own Workflow
  • Example: Single Point Calculation
• Surface Provider
  • SurfacePointProvider
  • Database
• Database
• SAMPLING
  • Sampling:
  • SamplingDB:
• Usage
• Contributing
  • Types of Contributions
  • Get Started!
  • Pull Request Guidelines
  • Tips
  • Deploying
• Credits
  • Development Lead
  • Contributors
  • Acknowledgment
• History
  • 0.1.0 (2019-09-18)

Indices and tables

• Index

• Module Index

• Search Page