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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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[BUG] Python3.13 stability
#614
MBartkowiakSTFC
opened
2 days ago
0
Set charges using TrajectoryEditor
#613
MBartkowiakSTFC
opened
1 week ago
0
[ENHANCEMENT] Update the MDAnalysis coordinate input widget and configurator
#612
ChiCheng45
opened
1 week ago
0
Add MDAnalysis converter
#611
ChiCheng45
closed
1 week ago
5
Improved output file names
#610
MBartkowiakSTFC
opened
1 week ago
2
[ENHANCEMENT] Trajectory plotting
#609
MBartkowiakSTFC
opened
1 week ago
0
[BUG] Jobs writing to opened files.
#608
ChiCheng45
opened
1 week ago
0
Modify the VASP converter to work with several XDATCAR formats
#607
MBartkowiakSTFC
closed
1 week ago
0
[BUG] Kill MDANSE job when 'No space left on device' errors occur.
#606
ChiCheng45
opened
1 week ago
0
[ENHANCEMENT] Job progress reporting (in command line)
#605
MBartkowiakSTFC
opened
1 week ago
0
Indicate job start and completion
#604
MBartkowiakSTFC
closed
1 week ago
1
Explicitly set the QLocale in the GUI
#603
MBartkowiakSTFC
closed
1 week ago
3
Split trajectory frames into chunks
#602
MBartkowiakSTFC
closed
1 week ago
0
3d viewer fix when switching trajectories
#601
ChiCheng45
closed
2 weeks ago
0
[ENHANCEMENT] Add communication between tabs
#600
MBartkowiakSTFC
closed
1 week ago
1
[ENHANCEMENT] Add checks to output file widgets
#599
MBartkowiakSTFC
opened
2 weeks ago
0
[ENHANCEMENT] Save modified trajectory visualisation settings
#598
MBartkowiakSTFC
opened
2 weeks ago
0
[ENHANCEMENT] Add .gro file support to the Gromacs converter
#597
MBartkowiakSTFC
closed
1 week ago
1
[ENHANCEMENT] Improve trajectory chunking
#596
MBartkowiakSTFC
closed
1 week ago
0
[BUG] German Keyboard GUI Problem
#595
Soulchemist97
closed
1 week ago
0
[ENHANCEMENT] Desktop icon for Linux
#594
pablogila
opened
3 weeks ago
0
[ENHANCEMENT] Visual feedback while running the file converter
#593
pablogila
closed
1 week ago
0
[BUG] Segmentation fault when trying to convert VASP MD trajectory using ASE.
#592
arm61
closed
1 week ago
4
[ENHANCEMENT] Update the radius of gyration job so that is relevant to SANS experiments
#591
ChiCheng45
opened
3 weeks ago
0
Correct dlpoly and instruments
#590
MBartkowiakSTFC
closed
1 month ago
0
[BUG] PDF calculation fails for trajectories containing dummy atoms.
#589
MBartkowiakSTFC
opened
1 month ago
0
Make iterable unpacking backwards compatible
#588
MBartkowiakSTFC
closed
1 month ago
0
Update README.md
#587
MBartkowiakSTFC
closed
1 month ago
0
Update contact details
#586
MBartkowiakSTFC
closed
1 month ago
0
[ENHANCEMENT] Add MDAnalysis converter.
#585
ChiCheng45
closed
1 week ago
0
[BUG] Job progress bar does not reach 100% for idle processes
#584
MBartkowiakSTFC
opened
1 month ago
0
[BUG] Numerical derivatives job failure with small trajectories
#583
ChiCheng45
opened
1 month ago
0
[ENHANCEMENT] Update default value behaviour of the instruments settings
#582
ChiCheng45
closed
1 month ago
0
[BUG] Unfolded trajectory does not make the trajectory contiguous
#581
ChiCheng45
opened
1 month ago
0
[ENHANCEMENT] Remove the cross from the preview tab in the plot holder
#580
ChiCheng45
closed
1 month ago
0
[BUG] Grouping level with RMSF job results plot
#579
ChiCheng45
closed
1 month ago
0
[BUG] Average structure job for simulation without a unit cell
#578
ChiCheng45
opened
1 month ago
0
[BUG] Invalid q_vector settings for range and vector setting but GUI still allows the job to be run
#577
ChiCheng45
closed
1 month ago
0
Disable some or all of the QVTKRenderWindowInteractor hotkeys
#576
ChiCheng45
closed
1 month ago
0
[BUG] 3D view trajectory issues when switching to another trajectory
#575
ChiCheng45
closed
2 weeks ago
0
[BUG] Some visual and status issues with the progress table
#574
ChiCheng45
opened
1 month ago
0
Beta release 2024
#573
MBartkowiakSTFC
closed
1 month ago
10
Update the normalization of the van hove functions
#572
ChiCheng45
closed
1 month ago
0
Update Gromacs converter
#571
MBartkowiakSTFC
closed
1 month ago
0
Change instrument settings of OSIRIS and IRIS
#570
MBartkowiakSTFC
closed
1 month ago
0
[ENHANCEMENT] Update the single plotting so that it uses the linestyle and marker setting
#569
ChiCheng45
opened
1 month ago
0
Molecular Trace fix and plotting improvements
#568
MBartkowiakSTFC
closed
1 month ago
2
[BUG] Atom property changes are lost when the trajectories are changed.
#567
ChiCheng45
opened
1 month ago
0
Fixed the current correlation calculation
#566
ChiCheng45
closed
1 month ago
0
[BUG] Molecular Trace output has no axes
#565
MBartkowiakSTFC
closed
1 month ago
0
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