Story of ASE

ASE Workshop
Chalmers, November 19-22, 2019

Jens Jørgen Mortensen, CAMd, Department of Physics, Technical University of Denmark

  • ASE-1.0
  • ASE-2.0
  • ASE-3.0
  • The future

Presenter Notes


It all started with Dacapo (a Fortran USPP plane-wave DFT code):

S. R. Bahn and K. W. Jacobsen, An object-oriented scripting interface to a legacy electronic structure code, Comput. Sci. Eng., Vol. 4, 56-66, 2002,
  • Use Python scripts
  • Write input to netCDF file
  • Communicate with Fortran code through a socket
  • Read output from netCDF file

Presenter Notes