CHANGELOG 8.87 KB
Newer Older
Remi Perenon's avatar
Remi Perenon committed
1
2
version 1.5.0
--------------
Remi Perenon's avatar
Remi Perenon committed
3
* ADDED issue #59 Added smart_association in LAMMPS converter. When two or more masses are matching in a LAMMPS trajectory, and smart_association is set to True, we select the nearest one.
Remi Perenon's avatar
Remi Perenon committed
4
* FIXED issue #58 Some LAMMPS files could not be converted with MDANSE
Remi Perenon's avatar
Remi Perenon committed
5
* FIXED issue #57 On macOS, MDANSE did not use the embedded python
Remi Perenon's avatar
Remi Perenon committed
6
7
* 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
Remi Perenon's avatar
Remi Perenon committed
8
* CHANGED (internal) netCDF version hass been updated on macOS
Remi Perenon's avatar
Remi Perenon committed
9

Remi Perenon's avatar
Remi Perenon committed
10
11
version 1.4.0
--------------
Remi Perenon's avatar
Remi Perenon committed
12
* FIXED issue #56 Layout on Windows differed from macOS and Linux (we keep Windows Layout: "Data" on top, "Plugins" below)
Remi Perenon's avatar
Remi Perenon committed
13
* FIXED issue #55 Plotter (1D, 2D, Plotter, NetCDF Plotter) had several issues (see https://code.ill.fr/scientific-software/mdanse/issues/55)
Remi Perenon's avatar
Remi Perenon committed
14
* FIXED issue #54 Some Gromacs trajectories cannot be opened (due to the presence of "M" dummy atoms)
Remi Perenon's avatar
Remi Perenon committed
15
* FIXED issue #53 VASP NPT trajectories could not be opened
Remi Perenon's avatar
Remi Perenon committed
16
* FIXED issue #52 QVector circular lattice generator created an error
Remi Perenon's avatar
Remi Perenon committed
17
* FIXED issue #51 SFFSF job was accessible from MMTK trajectory and molecular viewer
Remi Perenon's avatar
Remi Perenon committed
18
* FIXED issue #50 Some results could be inconsistent when using multiple atom selections
Remi Perenon's avatar
Remi Perenon committed
19
* FIXED issue #49 Some LAMMPS files could not be converted
Remi Perenon's avatar
Remi Perenon committed
20
* FIXED issue #48 There was an error in NDTSF analysis
Remi Perenon's avatar
Remi Perenon committed
21
* FIXED issue #47 GUI converter did not close
Remi Perenon's avatar
Remi Perenon committed
22
* CHANGED (internal) Docker build has been changed
Remi Perenon's avatar
Remi Perenon committed
23
* CHANGED (internal) macOS build has been changed
Remi Perenon's avatar
Remi Perenon committed
24

Remi Perenon's avatar
Remi Perenon committed
25
26
27
28
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.

Remi Perenon's avatar
Remi Perenon committed
29
30
version 1.3.0
--------------
Remi Perenon's avatar
Remi Perenon committed
31
* ADDED Neutron Dynamic Total Structure Factor analysis
Remi Perenon's avatar
Remi Perenon committed
32
* ADDED User can now launch a script with qvector parameters instead of saved qvector definition
Remi Perenon's avatar
Remi Perenon committed
33
34
* 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
Remi Perenon's avatar
Remi Perenon committed
35
* FIXED issue #43 The weights are no more normalized with absolute sum /!\ Modifies at least CCF, DCSF and SSF job behavior
Remi Perenon's avatar
Remi Perenon committed
36
* FIXED issue #42 Plotter units could be inconsistent
Remi Perenon's avatar
Remi Perenon committed
37
38
* 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)
Remi Perenon's avatar
Remi Perenon committed
39
* 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
Remi Perenon's avatar
Remi Perenon committed
40

Remi Perenon's avatar
Remi Perenon committed
41
42
43
44
version 1.2.1
--------------
* FIXED issue #39 Time scale in Gromacs converter was incorrect

Remi Perenon's avatar
Remi Perenon committed
45
46
version 1.2.0
--------------
eric pellegrini's avatar
eric pellegrini committed
47
* ADDED issue #27 Better error handling when an error occurs when running an analysis from the GUI
eric pellegrini's avatar
eric pellegrini committed
48
* ADDED issue #10 Implemented Gromacs trajectory converter
Remi Perenon's avatar
Remi Perenon committed
49
* FIXED issue #36 Jobs could not be launched on Windows machines
Remi Perenon's avatar
Remi Perenon committed
50
* FIXED issue #35 Result of RBT was incorrect /!\ Modifies API (removes stepwise parameter) /!\ Modifies job behavior
Remi Perenon's avatar
Remi Perenon committed
51
52
* 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
Remi Perenon's avatar
Remi Perenon committed
53
* FIXED issue #30 Normalization of VACF total value was incorrect /!\ Modifies job behavior
Remi Perenon's avatar
Remi Perenon committed
54
55
* 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
eric pellegrini's avatar
eric pellegrini committed
56
* FIXED issue #26 Data can be deleted from the GUI
eric pellegrini's avatar
eric pellegrini committed
57
* FIXED issue #25 The plotter is now compliant with all matplotlib versions (was crashing on ubuntu-xenial)
Remi Perenon's avatar
Remi Perenon committed
58
* FIXED issue #24 Q vectors in CCF Job were incorrect /!\ Modifies job behavior
Remi Perenon's avatar
Remi Perenon committed
59
* FIXED issue #21 "Save a template for new analysis" button produced an error
eric pellegrini's avatar
eric pellegrini committed
60
* FIXED issue #20 Opening the theoretical help on MacOS is now OK
eric pellegrini's avatar
eric pellegrini committed
61
* FIXED issue #18 The items of the checkable combobox are now checkable on Windows
eric pellegrini's avatar
eric pellegrini committed
62
* FIXED issue #16 The file filter combo box is now available from the input file dialog on MacOS
Remi Perenon's avatar
Remi Perenon committed
63
* CHANGED (internal) issue #34 source code is moved to Src/ instead of MDANSE/
Remi Perenon's avatar
Remi Perenon committed
64
* CHANGED (internal) MDANSE can now be built without documentation
Remi Perenon's avatar
Remi Perenon committed
65
* CHANGED (internal) issue #33 The macOS dmg is now ligher than before
Remi Perenon's avatar
Remi Perenon committed
66
* CHANGED (internal) MDANSE is now built with system python on macOS (2.7.10)
Remi Perenon's avatar
Remi Perenon committed
67

Remi Perenon's avatar
Remi Perenon committed
68
69
70
version 1.1.3
--------------
* FIXED issue #19 Users could not display user definitions
eric pellegrini's avatar
eric pellegrini committed
71
* FIXED issue #17 The plotter crashed when user was clicking on "plot in new window"
Remi Perenon's avatar
Remi Perenon committed
72

73
74
75
76
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

77
78
79
80
81
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

Remi Perenon's avatar
Remi Perenon committed
82
version 1.1.0
83
--------------
Remi Perenon's avatar
Remi Perenon committed
84
* ADDED issue #12 MDANSE has now three different development phases (beta, rc, release)
eric pellegrini's avatar
eric pellegrini committed
85
* ADDED issue #11 MDANSE is now compliant with 16.04 and 18.04 Ubuntu systems
Remi Perenon's avatar
Remi Perenon committed
86
* CHANGED Replacing all "output_file" occurences by "output_files" /!\ Modifies API /!\
Remi Perenon's avatar
Remi Perenon committed
87
* FIXED issue #13 The changelog was not updated in the windows installer
Remi Perenon's avatar
Remi Perenon committed
88
89
90
91
92
* 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
93

94
95
96
97
version 1.0.11
-------------
* bug fix when converting MS trajectories due to a too small value for recursionlimit parameter

98
99
100
101
102
version 1.0.10
-------------
* bug fix due to missing import in ElementsDatabaseEditor
* bug fix when loading trajectory with missing unknown MMTK atoms

103
104
105
106
version 1.0.9
-------------
* use the short git commit id instead of long

107
108
109
110
version 1.0.8
-------------
* bug fix when getting git commit id in long format

111
112
113
114
version 1.0.7
-------------
* = 1.0.6.a

115
116
117
118
version 1.0.6.a
----------------
* bug fix when setting the commit id in __pkginfo__

119
120
121
122
123
124
125
126
127
128
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

129
130
131
132
133
134
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
135
136
137
138
----------------
* 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

eric pellegrini's avatar
eric pellegrini committed
139
version 1.0.4.rc2
140
----------------
eric pellegrini's avatar
eric pellegrini committed
141
* added support for gitflow bugfix branch to gitlab config file
eric pellegrini's avatar
eric pellegrini committed
142
* the DL_POLY converter is now compliant with DL_POLY 4
143
144
145
* added the mass tolerance to LAMMP converter
* updated the LAMMP example trajectory with more accurate masses

146
147
148
149
150
151
152
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

153
154
155
156
157
version 1.0.3.e:
----------------
* bug fix relative to REGISTRY update

version 1.0.3.d:
eric pellegrini's avatar
eric pellegrini committed
158
----------------
eric pellegrini's avatar
eric pellegrini committed
159
160
161
162
163
164
165
166
167
* 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
eric pellegrini's avatar
eric pellegrini committed
168
169
170
171
172
173
174
* 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

175
version 1.0.3.c:
eric pellegrini's avatar
eric pellegrini committed
176
177
178
179
180
181
182
----------------
* 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
183