Project Filelist for nMOLDYN
File Release Notes and Changelog
Release Name: 3.0.5
No release notes
Change Log
3.0.5:
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Bug fixes:
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- 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:
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- 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:
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- 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