SCIGRESS 3.6.0 release notes:
  • New features:
    • SCIGRESS supports Fujitsu HPC Cloud.
    • Graphics framework rewritten entirely for much better performance.
    • Implemented Custom QSAR that uses just a selected set of descriptors.
    • Implemented MD Spreadsheet - allows massive calculations with the same parameters for a set of samples or different values of a the same parameter of the same sample.
    • Added DGauss procedures to calculate polarizability and dipole vector.
    • Initial implementation of Python scripting that executes SCIGRESS modules - can calculate MO-G and Quantum ESPRESSO experiments, MD-ME simulations and perform basic analyses; calculations can be local or on server.
    • Experimental implementation of Python scripting that controls SCIGRESS GUI - can calculate MD-ME simulations and perform basic analyses.
    • Implemented MD Analyses for selected atoms.
    • Density Distribution analysis enhanced to report the distribution of individual atoms in molecules.
    • Implemented NMR calculation with GAMESS.
    • Implemented support for Car-Parrinello MD simulations with Quantum ESPRESSO.
    • Implemented a wizard for LAMMPS experiments.
    • Implemented import of Gromacs simulations in *.gro format.
    • Added support for varying cell (vc-relax, vc-md) calculations in Quantum ESPRESSO.
    • Added a possibility to display just a fragment of a cell in the trajectory window.
    • AutoQSAR descriptors are saved to a file.
    • Color of MD Trajectory Lines can be specified.
    • Implemented manual placement of a graphics camera for a specific view; can be copied to other samples for a consistent view.
    • Added support for Quantum ESPRESSO through WSL on Windows.
  • Improvements:
    • Clean-up and clarification of Spreadsheet procedures.
    • Multiple improvements in QSAR:
      • molecule count removed from descriptors list,
      • molecule count is verified independently and displays a warning if greater,
      • sample validation as the first step, user decides if evaluation should continue,
      • transformed descriptors are verified by inspection of internal descriptors,
      • fixed screening of deselected descriptors,
      • implemented search descriptors by name,
      • descriptor names are sorted before placing them in a report,
      • implemented descriptor cache,
      • disabled descriptors are not calculated,
      • implemented a footnote for multi-molecule samples,
      • added renaming of descriptor set,
      • added energy dielectric descriptors to the list of available descriptors,
      • microscope (sample preview) works with QSAR Plots,
      • implemented verification of a selected "electronic structure" column,
      • RNG seed can be specified for reproducible results,
      • new tutorial created.
    • Enhanced Status window of MD calculations - “Temperature”, “Pressure” and “Volume” can be displayed.
    • Improved usability of Quantum ESPRESS settings window - implemented persistent settings, many small improvements.
    • Improvements in GAMESS interface: fixed updating coordinates when not converged, implemented updating coordinates when calculations stopped, added reporting of coordinate update.
    • Improved/fixed Potential Parameter Optimization.
    • Much improved scope of SCIGRESS Server config file.
  • Bugfixes.