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ISISNeutronMuon
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MDANSE
MDANSE: Molecular Dynamics Analysis for Neutron Scattering Experiments
https://www.isis.stfc.ac.uk/Pages/MDANSEproject.aspx
GNU General Public License v3.0
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Fixed the current correlation calculation
#566
ChiCheng45
opened
1 day ago
0
[BUG] Molecular Trace output has no axes
#565
MBartkowiakSTFC
opened
1 day ago
0
[ENHANCEMENT] Save the some information about the q-vectors that were generated.
#564
ChiCheng45
opened
3 days ago
0
Add missing function name to ResolutionCalculator output
#563
MBartkowiakSTFC
closed
3 days ago
0
Simplify the weight widget
#562
MBartkowiakSTFC
closed
3 days ago
0
Replace atomic trajectory cython version with numpy implementation
#561
raunakkbanerjee
closed
2 days ago
2
ASE converter: access velocities and charges
#560
MBartkowiakSTFC
opened
1 week ago
0
[ENHANCEMENT] Add job completion time.
#559
ChiCheng45
opened
1 week ago
0
Remove or replace several Cython extensions
#558
MBartkowiakSTFC
closed
1 week ago
1
Rob/icd away day code activity
#557
RobBuchananCompPhys
closed
1 week ago
0
[BUG] Angular correlation results depend on the atom ordering of the molecule.
#556
ChiCheng45
opened
1 week ago
1
[ENHANCEMENT] Grey out jobs that can't be run for the selected trajectory.
#555
ChiCheng45
opened
1 week ago
0
Update table header labels
#554
ChiCheng45
closed
1 week ago
0
Update the eccentricity calculation so that it follows more standard equations
#553
ChiCheng45
closed
1 week ago
0
[BUG] Eccentricity has an orientational dependence
#552
ChiCheng45
closed
1 week ago
0
Fix MDANSE when using files with non-standard characters
#551
ChiCheng45
closed
2 weeks ago
0
[ENHANCEMENT] Update the plotter so that the results can be interactively weighted or normalised
#550
ChiCheng45
opened
2 weeks ago
0
Added self part of van Hove function job and updated documentation theory
#549
ChiCheng45
closed
2 weeks ago
3
Visual improvements to GUI
#548
MBartkowiakSTFC
opened
2 weeks ago
0
[BUG] Actions tab issue with trajectory files with filenames which contain emoji characters
#547
ChiCheng45
closed
2 weeks ago
0
Store charge information in trajectory
#546
MBartkowiakSTFC
closed
2 weeks ago
2
[BUG] CenterOfMassesTrajectory changes elements and density
#545
MBartkowiakSTFC
opened
3 weeks ago
0
Add new job which calculates the distinct part of the Van Hove function.
#544
ChiCheng45
closed
2 weeks ago
1
Post-workshop improvements
#543
MBartkowiakSTFC
closed
2 weeks ago
1
Maciej/update workflows
#542
MBartkowiakSTFC
closed
3 weeks ago
0
Remove explicit PyQt6 imports
#541
MBartkowiakSTFC
closed
1 month ago
0
Text output in the plotter
#540
MBartkowiakSTFC
closed
1 month ago
5
Update the keyword variables in weight
#539
MBartkowiakSTFC
closed
1 month ago
0
Position power spectrum
#538
RobBuchananCompPhys
closed
1 month ago
0
Make the sum of partial terms equal to the total for scattering calculations
#537
ChiCheng45
closed
1 month ago
3
Frame setting updates animation while it still running.
#536
ChiCheng45
closed
1 month ago
0
Reset camera after changing trajectory.
#535
ChiCheng45
closed
1 month ago
0
3D viewer crash fix
#534
ChiCheng45
closed
1 month ago
0
[BUG] Fewer than expected q vectors in DCSF calculation
#533
ChiCheng45
closed
1 month ago
1
[BUG] GUI crash when various 3D view setting are changed with no trajectory
#532
ChiCheng45
closed
1 month ago
0
[BUG] Unfolded trajectory with atom selection crash when loading 3d view
#531
ChiCheng45
opened
1 month ago
0
[BUG] How should we deal with the total results when the sum of all weights is zero?
#530
ChiCheng45
opened
2 months ago
0
Instrument profiles prototype
#529
MBartkowiakSTFC
closed
1 week ago
6
[BUG] 3D render distance for very large systems
#528
ChiCheng45
closed
1 month ago
0
Log viewer tab
#527
MBartkowiakSTFC
closed
2 months ago
0
Energy spectrum
#526
RobBuchananCompPhys
closed
1 month ago
1
[ENHANCEMENT] Save per-atom electric charge in the trajectory
#525
MBartkowiakSTFC
opened
2 months ago
0
3D view improvements
#524
MBartkowiakSTFC
closed
2 months ago
0
[BUG] Plot creator table labels.
#523
ChiCheng45
closed
1 week ago
0
Add file extension on autoload if missing
#522
MBartkowiakSTFC
closed
2 months ago
0
[BUG] Autoloading trajectory or results when the extension is put in the filename.
#521
ChiCheng45
closed
2 months ago
0
[BUG] Total Pair Distribution Function is NaN
#520
MBartkowiakSTFC
opened
2 months ago
2
[ENHANCEMENT] Update MDANSE so that log files are always created even with bad inputs. Provide hints about problems with the settings.
#519
ChiCheng45
opened
2 months ago
0
Add a backup solution if unit cell is not defined/usable
#518
MBartkowiakSTFC
closed
2 weeks ago
10
Give the developer version a distinct number
#517
MBartkowiakSTFC
closed
2 months ago
0
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