version 1.5.0 -------------- * FIXED issue #58 Some LAMMPS files could not be converted with MDANSE * FIXED issue #57 On macOS, MDANSE did not use the embedded python * CHANGED LAMMPS converter accepts now "0" as the number of steps (=> automatic detection of the steps number) * CHANGED Defautl mass tolerance in LAMMPS converter in now 10^-3 instead of 10^-5 * CHANGED (internal) netCDF version hass been updated on macOS version 1.4.0 -------------- * FIXED issue #56 Layout on Windows differed from macOS and Linux (we keep Windows Layout: "Data" on top, "Plugins" below) * FIXED issue #55 Plotter (1D, 2D, Plotter, NetCDF Plotter) had several issues (see https://code.ill.fr/scientific-software/mdanse/issues/55) * FIXED issue #54 Some Gromacs trajectories cannot be opened (due to the presence of "M" dummy atoms) * FIXED issue #53 VASP NPT trajectories could not be opened * FIXED issue #52 QVector circular lattice generator created an error * FIXED issue #51 SFFSF job was accessible from MMTK trajectory and molecular viewer * FIXED issue #50 Some results could be inconsistent when using multiple atom selections * FIXED issue #49 Some LAMMPS files could not be converted * FIXED issue #48 There was an error in NDTSF analysis * FIXED issue #47 GUI converter did not close * CHANGED (internal) Docker build has been changed * CHANGED (internal) macOS build has been changed version 1.3.1 -------------- * 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. version 1.3.0 -------------- * 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 version 1.2.1 -------------- * FIXED issue #39 Time scale in Gromacs converter was incorrect version 1.2.0 -------------- * 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) version 1.1.3 -------------- * FIXED issue #19 Users could not display user definitions * FIXED issue #17 The plotter crashed when user was clicking on "plot in new window" version 1.1.2 -------------- * 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 version 1.1.1 -------------- * FIXED issue #14 Package name was not valid for debian package in 1.1.0 version * CHANGED Moving artifacts for more convenient user downloading version 1.1.0 -------------- * ADDED issue #12 MDANSE has now three different development phases (beta, rc, release) * ADDED issue #11 MDANSE is now compliant with 16.04 and 18.04 Ubuntu systems * CHANGED Replacing all "output_file" occurences by "output_files" /!\ Modifies API /!\ * FIXED issue #13 The changelog was not updated in the windows installer * 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 version 1.0.11 ------------- * bug fix when converting MS trajectories due to a too small value for recursionlimit parameter version 1.0.10 ------------- * bug fix due to missing import in ElementsDatabaseEditor * bug fix when loading trajectory with missing unknown MMTK atoms version 1.0.9 ------------- * use the short git commit id instead of long version 1.0.8 ------------- * bug fix when getting git commit id in long format version 1.0.7 ------------- * = 1.0.6.a version 1.0.6.a ---------------- * bug fix when setting the commit id in __pkginfo__ version 1.0.6 ---------------- * 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 ---------------- * 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 version 1.0.4.rc4 ---------------- * 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 ---------------- * 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 version 1.0.4.rc2 ---------------- * added support for gitflow bugfix branch to gitlab config file * the DL_POLY converter is now compliant with DL_POLY 4 * added the mass tolerance to LAMMP converter * updated the LAMMP example trajectory with more accurate masses version 1.0.4.rc1 ---------------- * 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 version 1.0.3.e: ---------------- * bug fix relative to REGISTRY update version 1.0.3.d: ---------------- * 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 * 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 version 1.0.3.c: ---------------- * 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: ---------------- * updated `MDANSE/__pkginfo__.py` module