GUI – Neu in GUI 2018

Neu in GUI 2018

The GUI will support many of the newly implemented features, including support for AMS.

Highlights in GUI 2018

  • Grand Canonical Monte Carlo (GCMC) for ReaxFF (e.g. battery discharge)
  • Faster bond guesses
  • Better graph code
  • Change units in input panes by right-clicking
  • Support for intermediate structures in ASE-NEB
  • Export CIF & BGF
  • Quick property predictions via COSMO-RS module
  • LDOS (STM images)
  • Crystal Orbital Overlap Populations (COOP)
  • Visualize NMR spin-spin coupling
  • More information for fragment analysis (SFOs)
  • Open multiple files
  • Visualize nD-PES scans

Complete list of new functionalities in the GUI 2018 release

In comparison to ADF-GUI 2017, the ADF-GUI 2018 release offers the following new functionality:

  • General GUI features:
    • Support AMS, both input and handling AMS/engine output
    • Support most of the new features and changes (changed input structure) in the computational codes
    • Many small improvements and bug fixes
    • For periodic systems: mapping atoms to (unit) cells improved
    • Quantum ESPRESSO 6.2 support
    • Graph code reworked: faster, improved looks and better at exporting graphs as images (default .png)
    • Bond Guess code: faster and better
    • Aromatic and multiple bonds visualization improved
    • Automatic fallback to OpenGL1.2, preventing start-up problems
  • ADFinput:
    • Disable user interface items that are not applicable
    • BAND, DFTB, MOPAC and UFF now via AMS
    • ReaxAms module: ReaxFF via AMS
    • Some AMS featuers (PES Scan, MD) also available for ADF
    • AMS MD including temperature and pressure regimes
    • Unit changes (click on unit to change it)
    • Reorganized input code: expert input options available for AMS and engines
    • nD PES Scan setup
    • ReaxFF Elastic wall, eReaxFF, GCMC, bondboost, CVHD, local temperature, Support key
    • BAND charged fragments
    • QE Car-Parrinello MD (beta)
    • ADF LT/IRC rerun SP jobs now also work with for fragment jobs (thus performing a fragment analysis at all points along the path)
    • Minor editing improvements: update bond length when bond order or atoms change, show selection order
    • NEB via ASE: intermediate geometries supported
    • Elasticity (via AMS)
    • Export to CIF (for periodic systems only) and BGF (in addition to XYZ, MOL and SDF)
    • Copy will copy as .xyz format for external programs
    • Property Estimation (using group contribution method)
  • ADFview:
    • Isosurface with phase (for complex orbitals)
    • Vector fields as vectors and / or streamlines
    • LDOS with BAND
    • Calculated selected transition densities / potentials only
    • RISM / POLTDDFT support
    • Open any .vtk with scalar or vector fields, .xyz for atoms
    • Better default iso/contour values, select iso value based on percentage of field contained inside surface
    • More control over grid used for visualization, supergrid (enclosing multiple molecules) when multiple files open
    • Picture saving improved
    • STL export (for 3D printing)
  • ADFspectra:
    • Stick spectra
    • NMR spin-spin coupling visualization, (automatic or manual) averaging supported
    • Copy-Paste (experimental) data for comparison
    • Handling of multiple curves is easier
    • Table with details is now part of main window
    • Negative (imaginary) frequencies removed from graph, visible in table
  • BANDstructure:
    • Speed improvements
    • BAND COOP DOS support
    • Both BandStructure and DOS image may be exported
  • ADFmovie:
    • 2D PES graph
    • eReaxFF support
    • MD results from AMS MD
    • atomic vectors (gradients, velocities, ... )
    • Color atoms by atomic property (temperature, ...)
  • ADFlevels:
    • SFO information in help balloons
    • open SFOs from main result file
    • open FOs from fragment file
  • KFBrowser:
    • AMS integration
    • Select related file (if AMS produces more result files for the same job)
  • ADFjobs:
    • Improved error reporting from jobs
    • Job list faster
    • File handling options: operate on any file listed in ADFjobs, delete any file (thus not just per job)
    • Open multiple files (if possible in the same module, like ADFview or ADFlevels)
    • Sound feedback (activate via GUIPrefs, ADFjobs panel)

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