Skip to content

Maurer group documentation

Computers and HPC

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

Table of contents

By site
Before you run anything

8z1Et14CCKO+SKmW/uTLig==;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

This content is protected with AES encryption.

Contact your administrator for access to this page.

September 17, 2026 September 17, 2026

Copyright © 2022-2026 Reinhard Maurer

Made with Material for MkDocs