Release Notes

V1.1 (Beta)

We are pleased to announce the release of LITESOPH version 1.1 (beta), which brings a range of enhancements and updates to improve your experience and productivity. Below are the key changes in this release:

Workflow Mode Enhancements:

  • General Improvements: Integration of Pump-Probe across all engines, and resolution of cloning issues for all workflows, except for Pump-Probe.

  • Engine Specific Updates:

    • GPAW: Fully operational (Previously, pump probe was not working properly)

    • OCTOPUS: All features now functional; previously, only “Compute Spectrum” was operational.

Task Mode Updates:

  • Enhanced post-processing capabilities including Compute Spectrum, Masking, KSD, and Molecular Orbital Population.

  • Successful integration of all the engines in task mode.

  • Automaticly updates to task dependencies to use the most recent related task.

User Interface and Usability Improvements:

  • GUI Enhancements: Immediate updates in the OCTOPUS script upon GUI changes.

  • Laser Design: Refined units on the multiple lasers page for precise design.

  • Script Adjustments: Accurate reflection of box dimension changes in scripts.

  • Stability Improvements: ‘Proceed’ button remains disabled until task completion.

  • ‘Proceed’ button takes you back to the main page in task mode.

Documentation and Support:

  • Extensive updates to documentation for clearer guidance and support.

Future Updates:

  • Under Development:

    • Development of cloning functionality for the Pump-Probe workflow.

    • Windows compatibility efforts to enhance accessibility.

    • Multiplicity option and Spin unrestricted calculation are currently disabled.

    • Implementing more features for NwChem.

    • Integration of TAS in task mode.

  • Ongoing works:

    • Non-Adiabatic dynamics

    • QMMM tools for large scale systems

    • Plasmonicity Index calulator

    • Aggregate Hamiltonian mapper