Current Version: 2026.1

Current Version: 2026.1#

Machine-learning Calculator#

  • Integration of MACE Machine-Learning Potentials: Added support for single-point, geometry optimization, molecular dynamics, equation of state and nudged elastic band calculations .

  • Built-in library of pretrained models:

    • MACE-MPA-0

    • MACE MP-b3

    • MACE MP-b2

    • MACE MP-b

    • Native support to load, manage, and execute custom user-trained MACE models

  • Local and remote execution environments tailored for ML calculations.

Job Submission and Monitoring#

  • Automated batch processing: batch submission tool supports simultaneous submission of multiple projects.

  • Improved job tracking: Provides cleared updates and improved stability of monitoring ongoing runs.

Molecular Dynamics#

  • Expanded thermostats and barostats: NVT Langevin, Ansersen, Berendsen, Bussi, and NPT Berendsen.

  • Added cell optimization modes and revised external pressure options.

  • Revised default values for thermostat and barostat parameters for better baseline stability.

Geometry optimization#

  • Added cell optimization modes and revised external pressure options.

Version: 2026.0#

SIESTA Calculator#

  • Support for the SIESTA preview version with implicit solvent:

    • Automatic update of pseudopotentials (to fulfill .psf needed requirement) when the implicit feature is selected.

    • Guidance on the XC functional choice according to the pseudopotential availability in the database.

    • More robust and user friendly SIESTA binary downloaders

Miscellany#

  • Support for projects with unavailable or missing pseudopotentials.

  • More robust import of CIF structural files.

Version: 2025.1#

SIESTA calculator#

  • Full support for SIESTA 5.4.

  • Support for SIESTA preview versions with

    • Hybrid XC functionals.

  • Faster geometry optimization using native SIESTA implementation.

  • Pseudopotentials update automatically (to fulfill .psf needed requirement) when the implicit feature is selected.

  • Improved SIESTA input customization.

Quantum ESPRESSO calculator#

  • Support for Spin-Orbit Coupling (SOC).

  • Support for hybrid XC functionals.

  • Fermi surface calculation with QE.

  • Adjustment of pseudopotentials depending on chosen spin option.

  • More reliable default calculation parameters.

Nudged Elastic Band (NEB), Equation Of State (EOS) and Convergence Tools Projects#

  • Intermediate results can now be viewed.

Phonons Project#

  • Tracking of project progress is now possible.

General improvements#

  • Support for the Altair Grid Engine job scheduler.

  • More reliable remote connections with two-factor authentication.

  • Generalized forces are now tracked during geometry optimization.

Deprecations and breaking changes#

  • Python 3.8 is not supported anymore.

  • SIESTA 4.0 is excluded from possible calculators for new projects.

  • It is the last version of ASAP that supports Ubuntu 20.04.

Version: 2025.0#

SIESTA calculator#

  • Full support for SIESTA 5.2.

  • Built-in downloader for both parallel and serial SIESTA versions.

  • Pseudopotentials update automatically based on your settings.

  • New input options for faster SCF convergence.

Quantum ESPRESSO calculator#

  • Now supports Quantum ESPRESSO 7.x.

  • Built-in downloader for serial QE.

  • QE Input files are fully customizable.

  • Greater control over pseudopotential selection.

Analysis#

  • (NEB) View intermediate results for the type of projects NEB, equation of state, and convergence tools:BZ sampling.

  • (Transport) Improved TranSIESTA analysis widget.

Other improvements#

  • Release notes now accessible from the main menu.

ASAP Pro Transport#

  • Siesta 5.2 can now be used for TranSIESTA.

Version: 2024.1#

Parameter widget#

(Properties) Potential & work function option available in properties section.

Calculator-SIESTA#

SIESTA 5.0 is available as a new calculator.

Analysis#

  • (Single-point) Work function can now be computed.

  • (Transport) k-resolved transmission can now be plotted.

Miscellany#

  • Support for offline licenses.

  • Support for floating licenses.

  • Psml pseudopotential support (through SIESTA5.0 calculator).

  • Enhanced DFT+U table.

Others miscellany fixes#

SIESTA calculator improvements#

  • Fixed inconsistencies when the system contains ghost atoms.

  • Enforced consistency between DFT+U parameters and pseudopotentials.

  • Improved dipole correction settings.

Quantum Espresso calculator improvements#

  • Fixed QE failing when run on remote environments.

  • Update pseudos when changing XC functional.

Transport project improvements#

  • SIESTA 5.0 can be used as a TranSIESTA executable.

  • Fixed transport merger tool failing with some nanotubes.

  • Fixed problems with electrode lengths.

  • Fixed transport preprocessing failing on file systems without link support.

  • Better analysis widgets for transport calculations.

  • Added k-resolved transmission to transport analysis.

Licensing improvements#

  • Improved device detection.

  • License-checking mechanism more resilient to device failures.

General improvements#

  • Fixed various issues with the management of remote connections.

  • The remote config checker now detects failures with RC files.

  • Command-line options can be specified when submitting remote jobs.

  • Fixed defaults for Bloch coefficients.

  • Fixed inconsistencies in atom indices for slabs.

  • Fixed inconsistencies when reverting from a custom basis set.

  • Fixed total energy output for molecular dynamics.

  • Fixed the name of the saved LDOS grid file.

  • Improved mechanism to select pseudopotentials.

  • Improved data flow for NEB calculations.

  • Improved settings for magnetic moments.

  • Access online docs from the Help menu.

Version: 2024.0#

Projects#

  • (Transport) Implemented the possibility of importing FDF (TranSIESTA input file) file from a transiesta calculation.

Parameter widget#

  • (Properties) Fermi surface implementation (available also for 2D systems).

Calculator-Quantum Espresso (now compatible with the following ASAP workflows: Single-point, Geometry Optimisation, EOS, NEB & Vibrations)#

  • The recently implemented Quantum Espresso calculator has been significantly improved.

  • The net charge (tot_charge) parameter is added to Quantum Espresso calculator.

  • The number of computed bands can be controlled for Quantum Espresso calculator.

  • The NEB project can use the Quantum Espresso calculator.

  • The Vibrations project can use Quantum Espresso calculator.

  • New parameters have been added to the GUI-QE interface, including the number of computed bands and the net charge parameter.

Analysis#

  • (single-point) Analysis of Fermi surface.

  • (LDOS) Iso-surfaces of the Local Density of States (LDOS) can be plotted for the sum of the spin-up and spin-down densities.

  • (Transport) In the transport post processing analysis widget, the data corresponding to the plot can be exported.

Miscellany#

Contents