CHANGELOG 6.21 KB
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version 1.2.1
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* FIXED issue #39 Time scale in Gromacs converter was incorrect

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version 1.2.0
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* ADDED issue #27 Better error handling when an error occurs when running an analysis from the GUI
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* ADDED issue #10 Implemented Gromacs trajectory converter
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* FIXED issue #36 Jobs could not be launched on Windows machines
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* FIXED issue #35 Result of RBT was incorrect /!\ Modifies API (removes stepwise parameter) /!\ Modifies job behavior
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* 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
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* FIXED issue #30 Normalization of VACF total value was incorrect /!\ Modifies job behavior
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* 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
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* FIXED issue #26 Data can be deleted from the GUI
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* FIXED issue #25 The plotter is now compliant with all matplotlib versions (was crashing on ubuntu-xenial)
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* FIXED issue #24 Q vectors in CCF Job were incorrect /!\ Modifies job behavior
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* FIXED issue #21 "Save a template for new analysis" button produced an error
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* FIXED issue #20 Opening the theoretical help on MacOS is now OK
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* FIXED issue #18 The items of the checkable combobox are now checkable on Windows
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* FIXED issue #16 The file filter combo box is now available from the input file dialog on MacOS
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* CHANGED (internal) issue #34 source code is moved to Src/ instead of MDANSE/
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* CHANGED (internal) MDANSE can now be built without documentation
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* CHANGED (internal) issue #33 The macOS dmg is now ligher than before
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* CHANGED (internal) MDANSE is now built with system python on macOS (2.7.10)
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version 1.1.3
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* FIXED issue #19 Users could not display user definitions
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* FIXED issue #17 The plotter crashed when user was clicking on "plot in new window"
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version 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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version 1.1.1
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* FIXED issue #14 Package name was not valid for debian package in 1.1.0 version
* CHANGED Moving artifacts for more convenient user downloading

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version 1.1.0
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* ADDED issue #12 MDANSE has now three different development phases (beta, rc, release)
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* ADDED issue #11 MDANSE is now compliant with 16.04 and 18.04 Ubuntu systems
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* CHANGED Replacing all "output_file" occurences by "output_files" /!\ Modifies API /!\
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* FIXED issue #13 The changelog was not updated in the windows installer
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* FIXED issue #9 updated the macos build scripts in order to have an universal dmg
* FIXED issue #7 suppression of the appearance of an error dialog when closing widgets
* ADDED (internal) Reference data files integrated in functional tests
* CHANGED (internal) MDANSE is now build on new build servers (2018)
* CHANGED (internal) Complete refactoring of build scripts
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version 1.0.11
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* bug fix when converting MS trajectories due to a too small value for recursionlimit parameter

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version 1.0.10
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* bug fix due to missing import in ElementsDatabaseEditor
* bug fix when loading trajectory with missing unknown MMTK atoms

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version 1.0.9
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* use the short git commit id instead of long

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version 1.0.8
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* bug fix when getting git commit id in long format

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version 1.0.7
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* = 1.0.6.a

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version 1.0.6.a
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* bug fix when setting the commit id in __pkginfo__

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version 1.0.6
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* the bug report button opens now the default mail client for sending bug report
* the __pkginfo__ is now updated with the commit id when MDANSE is built

version 1.0.5
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* bug fix on macos when closing the application from the Finder: the jobs manager thread was not properly closed
* the macos dmg file was corrupted due to the use of pkg_resources module for storing resources

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version 1.0.4.rc4
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* bug fix in coordination number analysis: some pairs were never taken into account
* bug fix when transmutating atoms from an atom selection different to 'all'

version 1.0.4.rc3
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* bug fix in debian packager: add the python-setuptools dependency
* improved LAMMPS converter: the parsing of the config file is more tolerance in term of required keyword format

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version 1.0.4.rc2
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* added support for gitflow bugfix branch to gitlab config file
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* the DL_POLY converter is now compliant with DL_POLY 4
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* added the mass tolerance to LAMMP converter
* updated the LAMMP example trajectory with more accurate masses

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version 1.0.4.rc1
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* bug fix in IWidget: the label of the configurator was not taken into account
* bug fix path_to_module function: the list of directories has to be parsed backwards
* raise an error when none or more than atom matches the mass stored in the LAMMPS config file
* modified the label for r value

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version 1.0.3.e:
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* bug fix relative to REGISTRY update

version 1.0.3.d:
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* redirected the sys.stdout and sys.stderr to the LOGGER
* implemented a write method so as ConsoleHandler behaves as a file-like object
* the job short name appears now explicitely in the saved job files
* small refactoring of MDANSE __init__
* small refactoring of ClassRegistry
* removed the explicit imports of the framework classes
* the plotter show the last loaded data now
* bug fix in rmsd job: the PBC were not applied to the calculation
* bug fix in AtomSelectionConfigurator::get_indexes
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* bug fix when saving user definitions
* bug fix with the initial size of the user definitions plugins
* updated the job template writing
* small refactoring of the save job template command line option
* removed unused imports
* removed white spaces

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version 1.0.3.c:
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* bug fix with JobControllerPanel in case of crashing jobs
* regression fixed due to trials to get rid of relative imports MDANSE/Externals/pubsub package

version 1.0.3.a:
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* updated `MDANSE/__pkginfo__.py` module
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