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.