Mdanse

Latest version: v2.0.0b2

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1.3.1

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* FIXED issue 46 There was an error message when closign converter plugins. The error is no more here but the converter still does not close.

1.3.0

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* ADDED Neutron Dynamic Total Structure Factor analysis
* ADDED User can now launch a script with qvector parameters instead of saved qvector definition
* FIXED issue 45 MSD computing on non-orthorombic universe was wrong (fixed with new mmtk version) /!\ Modifies MSD, VACF and DoS, and maybe others... /!\ Units in MMTK have slightly changed
* FIXED issue 44 An error message appeared when display, close and reopen molecular viewer and animation plugins
* FIXED issue 43 The weights are no more normalized with absolute sum /!\ Modifies at least CCF, DCSF and SSF job behavior
* FIXED issue 42 Plotter units could be inconsistent
* FIXED issue 41 Instrument resolution window froze GUI on macOS
* FIXED issue 40 MDANSE could not be used on Ubuntu Bionic systems (due to vtk dependency name)
* FIXED issue 38 Interface was frozen when jobs were launched. A delay of 2s is added at the end of jobs before suppressing the status file

1.2.1

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* FIXED issue 39 Time scale in Gromacs converter was incorrect

1.2.0

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* ADDED issue 27 Better error handling when an error occurs when running an analysis from the GUI
* ADDED issue 10 Implemented Gromacs trajectory converter
* FIXED issue 36 Jobs could not be launched on Windows machines
* FIXED issue 35 Result of RBT was incorrect /!\ Modifies API (removes stepwise parameter) /!\ Modifies job behavior
* FIXED issue 32 Result of DCSF was incorrect (the QVectors changed over frames) /!\ Modifies job behavior
* FIXED issue 31 Result of RMSD was incorrect (the sqrt was not applied) /!\ Modifies job behavior
* FIXED issue 30 Normalization of VACF total value was incorrect /!\ Modifies job behavior
* FIXED issue 29 Some jobs (AC, CCF, DOS, DACF, DCSF, DISF, GACF, GDISF, MSD, PACF, RMSD, VACF) did not behave properly if first time of the MD is not zero /!\ Modifies jobs behaviors
* FIXED issue 28 The time step is now part of the settings for DCD based converters /!\ Modifies API (with default value) /!\ Modifies jobs CHARMM, NAMD and XPLOR behaviors
* FIXED issue 26 Data can be deleted from the GUI
* FIXED issue 25 The plotter is now compliant with all matplotlib versions (was crashing on ubuntu-xenial)
* FIXED issue 24 Q vectors in CCF Job were incorrect /!\ Modifies job behavior
* FIXED issue 21 "Save a template for new analysis" button produced an error
* FIXED issue 20 Opening the theoretical help on MacOS is now OK
* FIXED issue 18 The items of the checkable combobox are now checkable on Windows
* FIXED issue 16 The file filter combo box is now available from the input file dialog on MacOS
* CHANGED (internal) issue 34 source code is moved to Src/ instead of MDANSE/
* CHANGED (internal) MDANSE can now be built without documentation
* CHANGED (internal) issue 33 The macOS dmg is now ligher than before
* CHANGED (internal) MDANSE is now built with system python on macOS (2.7.10)

1.1.3

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* FIXED issue 19 Users could not display user definitions
* FIXED issue 17 The plotter crashed when user was clicking on "plot in new window"

1.1.2

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* ADDED issue 15 An automatic mode for data loading is added to compel with the fact that data filter does not appear in data loading popup on macOS

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