Getting Started

This section contains instructions on installing and running ChemShell for the first time.

• Installing ChemShell
  • Prerequisites
  • Compiling ChemShell
    • Linux desktop (e.g. Ubuntu)
    • ARCHER2 (GNU programming environment)
    • Other HPC platforms
  • Optional linking to external codes
    • CASTEP
    • CP2K
    • DL_POLY 5
    • DL_FIELD
    • FHI-aims
    • GAMESS-UK
    • GULP
    • LSDalton
    • NAMD
    • NWChem
  • Optional external add-ons
    • CHARMM forcefield data
    • PDB2PQR
    • Basis Set Exchange (MolSSI-BSE)
  • Clean and recompile
• Installing ChemShell: An Advanced Guide
  • Setup defaults
  • Platform files
  • HPC platforms
  • Troubleshooting
• Installing ChemShell: Setup Options
• Installing ChemShell on Windows (WSL/Ubuntu)
  • GNU Serial
  • GNU Parallel
  • Intel Serial
  • Intel Parallel
  • Testing
  • Building the Documentation
• Running ChemShell: A Quick-Start Guide
  • Linux PC
    • Basic run
    • Advanced run
    • Python interpreter
  • HPC platforms
  • Documentation
• Running ChemShell: An Advanced Guide
  • External codes
  • Parallel ChemShell
  • Direct linking of external codes
  • Task-farming parallelism
  • Global Arrays (GA) memory
• Running ChemShell on HPC clusters
  • Python launcher
  • Submission script
  • Python interpreter
• Test Examples
  • Test driver options
• Tutorials
• Py-ChemShell for Tcl-ChemShell users
  • Running ChemShell
  • Tasks
  • Theories
  • Objects
• Citing ChemShell