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GEMDAT
Python toolkit for molecular dynamics analysis
https://gemdat.readthedocs.io
Apache License 2.0
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Statistical average activation energy for edges in jump network
#328
stefsmeets
opened
4 weeks ago
0
Add LAMMPS trajectory reader
#327
stefsmeets
closed
4 weeks ago
0
Add option to switch between plotting backends
#326
stefsmeets
closed
1 month ago
0
Add method to create a graph from jumps
#325
stefsmeets
closed
4 weeks ago
1
Add plotly plot for shape
#324
SCiarella
closed
4 weeks ago
3
Add warning for multiple paths
#323
SCiarella
closed
1 month ago
0
Approach to percolation with networkx graphs
#322
SCiarella
closed
4 weeks ago
1
Fix ruff config
#321
stefsmeets
closed
1 month ago
0
Fix rdf plotly test
#320
stefsmeets
closed
1 month ago
0
Make backend for plots user configurable
#319
stefsmeets
closed
1 month ago
0
Add shortcut for calculating and plotting RDFs
#318
stefsmeets
closed
1 month ago
0
Move to ruff for autoformatting
#317
stefsmeets
closed
1 month ago
0
Move legacy.py out of main library
#316
stefsmeets
closed
1 month ago
0
Add plotly plot for shape analysis
#315
stefsmeets
closed
4 weeks ago
0
Move legacy.py to scipts
#314
stefsmeets
closed
1 month ago
0
Add plotly plots
#313
stefsmeets
closed
1 month ago
2
Tests are failing
#312
stefsmeets
closed
1 month ago
2
Replace yapf and nbqa by ruff for formatting
#311
stefsmeets
closed
1 month ago
0
Housekeeping
#310
stefsmeets
closed
1 month ago
0
Add option to show shaded area for std
#309
stefsmeets
closed
1 month ago
0
Update captions for plots
#308
stefsmeets
closed
1 month ago
0
Orientational sites
#307
SCiarella
opened
2 months ago
1
Return molecule trajectory from Orientations
#306
stefsmeets
opened
2 months ago
0
Refactor Pathway class
#305
stefsmeets
closed
2 months ago
2
Add zenodo link and how to cite
#304
stefsmeets
closed
2 months ago
0
Update Orientations api
#303
stefsmeets
closed
2 months ago
1
More plotly plots
#302
stefsmeets
closed
1 month ago
1
Tweak method names and update default dimensions
#301
stefsmeets
closed
2 months ago
0
Revise shaded areas for plots
#300
stefsmeets
closed
1 month ago
0
Update captions to all plots
#299
stefsmeets
closed
1 month ago
2
Add citation / zenodo link to readme
#298
stefsmeets
closed
2 months ago
0
Rename 'mean squared angular displacement' to 'autocorrelation' everywhere
#297
SCiarella
closed
2 months ago
2
Streamline Orientations api
#296
stefsmeets
closed
2 months ago
1
Fix broken publish action
#295
stefsmeets
closed
2 months ago
0
Update actions versions
#294
stefsmeets
closed
2 months ago
0
Fix Orientations IO
#293
SCiarella
closed
2 months ago
2
Orientations should return Trajectories instead of np.ndarrays
#292
SCiarella
closed
2 months ago
2
Add option to select MSD algorithm
#291
SCiarella
closed
3 months ago
6
autocorrelation should use unit vectors
#290
tfamprikis
closed
3 months ago
0
orientations function to return non-normalized cartesian vectors
#289
tfamprikis
closed
2 months ago
1
orientations.get_conventional_coordinates()
#288
tfamprikis
closed
2 months ago
2
Orientations methods wrongly assume primitive-to-conventional transformation
#287
tfamprikis
closed
2 months ago
0
rectilinear plot
#286
tfamprikis
closed
2 months ago
2
accelerate MSD calc.
#285
tfamprikis
closed
3 months ago
4
Refactor 3d plots module
#284
stefsmeets
closed
3 months ago
0
Implement Haven ratio
#283
stefsmeets
closed
3 months ago
3
Refactor Volume class to support multiple data types
#282
stefsmeets
closed
3 months ago
5
Vesta add energy landscape to data file
#281
stefsmeets
closed
3 months ago
1
rename all displacement_per_site to displacement_per_atom
#280
v1kko
closed
4 months ago
0
fix periodic jumps of matplotlib jumps_3d plot
#279
v1kko
closed
4 months ago
1
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