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ASAP v23.0 released (No replies)

3 months ago
SIMUNE TEAM 3 months ago

We are happy to announce a new release of ASAP v23.0. 

ASAP,  Atomistic Simulation Advanced Platform, is a platform for creating atomistic models, steering and analysing results of ab-initio calculations. ASAP includes structure builder, various algorithmic workflows, local and remote jobs control, and comprehensive analysis tools.

New in ASAP v.23.0: 

  • Automated workflow for electronic Transport calculations with NEGF formalism using TranSIESTA: device builder and visualiser, geometry relaxation, Bloch expansion of the electrodes, full control of integration contours, transport post-processing restart, charge correction.
  • Powerful remote tasks control widget. Password-based authentication for remote connections with Paramiko.
  • Extended analysis for Molecular dynamics (MSD, RMSD, diffusion coefficient auto-correlation functions)
  • Visualization of density iso-surfaces. 

ASAP’s features:

  • Cross Platform performance: ASAP can operate on Linux, Mac, Windows operating systems.
  • Ready to use: ASAP is supplied as a ready-to-use package with all necessary libraries and solvers supplied.
  • Interactive GUI: Widgets for visualization, analysis of results.
  • Local and remote control run
  • Automated Convergence tools (BZ sampling, mesh cutoff)
  • Powerful solvers: EMT, SIESTA, TranSIESTA
  • Single Point, Geometry Optimisation, NEB, MD
  • Phonons and vibrations
  • Optical response
  • Electronic Transport calculations
  • Fitting interaction potentials with analytic functions

Request a trial version of ASAP at 

Please visit our YouTube channel: 

Best wishes,


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Ab initio (from electronic structure) calculation of complex processes in materials