Skip to content

Maurer group documentation

Python

Initializing search

maurergroup/MaurerGroupDocs

Home
Group handbook
Technical guides
Tags
Contributing

Maurer group documentation

maurergroup/MaurerGroupDocs

Home
Group handbook
Group handbook
- Induction
- Lab handbook
- Group responsibilities
- Meetings and communication
- Conference travel
- Printing and scanning (Vienna)
- Writing and presenting
  Writing and presenting
- Recommended reading
- Useful software and licences
Technical guides
Technical guides
- Software development and coding
  Software development and coding
- Computers and HPC
  Computers and HPC
- Electronic structure
  Electronic structure
  - ASE
  - FHI-aims
    FHI-aims
    
    Compiling and running
    
    Installing with EasyBuild
    
    ΔSCF / XPS tutorial
  - CASTEP
    CASTEP
    
    Compiling and running
    
    XPS and NEXAFS
    
    DeltaSCF and MolPDOS
  - GPAW
  - VASP
  - ORCA
  - TURBOMOLE
  - JDFTx
  - CC4S
  - Environ
  - ASI
  - Embedding Integral Generator
- Machine learning
  Machine learning
- Visualisation and rendering
  Visualisation and rendering
  - OVITO
  - PyMOL
  - Blender
- Complex research workflows
  Complex research workflows
  - Adaptive ML for gas-surface dynamics
- Experimental surface science
Tags
Contributing

OWwpYB3K1+BXNfQ20gfS0g==;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

This content is protected with AES encryption.

Contact your administrator for access to this page.

September 17, 2026 September 19, 2023

Copyright © 2022-2026 Reinhard Maurer

Made with Material for MkDocs