The Higher Education and Research forge

Home My Page Projects Code Snippets Project Openings nMOLDYN
Summary Activity Forums Tracker Tasks Docs Surveys News SCM Files

Project Filelist for nMOLDYN

File Release Notes and Changelog

Release Name: 3.0.5

No release notes

Change Log
3.0.5:
======
    
Bug fixes:
----------
    - The acroread_path configuration variable at start up was not set correctly on Windows
    - Wrong formula implemented in PairDistributionFunction
    - Smoothed Static Coherent Structur Factor analysis could not be launched
    - Launching nMOLDYN on command-line using a script with -i options did not work properly
    - When setting up the logfile, it was always put in the default location whatever the preferences values.
    - When performing an analysis benchmark, when several test sets was run on a row, displaying the contents of a successful of
      failed test of one of the test set always displayed the one of the last set.
    - The group selection dialog was buggy
    - The Reorientational Correlation Function was not properly normalized
    - The Forcite trajectory converter did not work from the GUI
    - The Discover trajectory converter did not work for system with no PBC
    - Compatibility between 32/64 bit version (hopefully ...)

News:
-----
    - A new documentation is available
    - Parallelization is fully supported on Windows, Linux and hopefully Mac
    - The Radial Distribution analysis has been renamed PairDistributionFunction
    - Adding of DensityFunction calculation in PairDistributionFunction analysis
    - Removed the "Check job status" onglet. It was not useful anymore because it
      was redundant with the message displayed on the console and the logfile.
      Moreover, it was not user-friendly to have to open a new nMOLDYN instance
      to check for a running analysis o another instance ...
    - Reintroduced the xrange and yrange settings in the plotting interface
    - Some improvments in the Export plot functionnality
    - Updated and refreshed the API (still many things to do here)
    - Partial terms for msd, vacf and dos in cluded
    - Internal code reorganization: Chemistry and Mathematics modules created.
    - Back converter from NetCDF to VASP CONTCAR and XDATCAR
    - New Windows installer
    - nMOLDYN icon for windows version
    - New version checker available in command-line and from the GUI.
    - The CHANGELOG can be read from the GUI by settings in the preferences 
      the path to a text editor

To do:
------
    - New NetCDF plotter:
          * several plots displayable
          * do not use Tkagg anymore
          * superplot button within a 2D plot
          * Dialog with the variables name (+ None) and the settings
    - Correct the paths that are not properly set with os.normpath
    - Case of the paths defined in the preferences that does not exist
      (e.g. PREFERENCES.outputfilepath triggers a crash at the end of 
      the analysis if it does not exist)
    - Create Write_Output_File_Header