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GEMDAT
Python toolkit for molecular dynamics analysis
https://gemdat.readthedocs.io
Apache License 2.0
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accelerate MSD calc.
#285
tfamprikis
closed
6 months ago
4
Refactor 3d plots module
#284
stefsmeets
closed
6 months ago
0
Implement Haven ratio
#283
stefsmeets
closed
6 months ago
3
Refactor Volume class to support multiple data types
#282
stefsmeets
closed
6 months ago
5
Vesta add energy landscape to data file
#281
stefsmeets
closed
6 months ago
1
rename all displacement_per_site to displacement_per_atom
#280
v1kko
closed
7 months ago
0
fix periodic jumps of matplotlib jumps_3d plot
#279
v1kko
closed
7 months ago
1
Added some plotly plots
#278
v1kko
closed
7 months ago
1
Update notebooks in documentation build
#277
stefsmeets
closed
7 months ago
2
VESTA plots
#276
SCiarella
closed
5 months ago
5
Path enhancements
#275
SCiarella
closed
4 months ago
5
MSD enhancements
#274
SCiarella
closed
6 months ago
0
Fix displacement plot labels
#273
SCiarella
closed
7 months ago
3
Percolation analysis through jump graph
#272
v9lgraf
opened
7 months ago
9
Finding neighbours and common neighbors for supercells
#271
v9lgraf
opened
7 months ago
3
Plotly output for notebooks might be broken (this is how to fix it)
#270
v1kko
closed
7 months ago
3
Calculate the Haven's Ratio
#269
v1kko
closed
6 months ago
2
Create a plot with activation energy and jumps plot as shown by victor
#268
v1kko
closed
4 months ago
1
Advanced jumps/percolation analysis
#267
v1kko
closed
4 months ago
1
Allow loading of cache file without vasprun.xml file
#266
v1kko
closed
7 months ago
4
Calculate transitions with custom radii per site type
#265
stefsmeets
closed
7 months ago
10
Make api more accessible, part 2
#264
stefsmeets
closed
7 months ago
1
Include new notebooks in documentation
#263
SCiarella
closed
7 months ago
2
Add straight path as method on `optimal_path()`
#262
stefsmeets
closed
7 months ago
2
Fix docs build
#261
stefsmeets
closed
7 months ago
0
Add more plotly plots
#260
stefsmeets
closed
7 months ago
1
Make user api more intuitive
#259
stefsmeets
closed
7 months ago
0
Multiple paths
#258
SCiarella
closed
7 months ago
1
Fix documentation build
#257
stefsmeets
closed
7 months ago
0
Small tweaks to Transitions
#256
stefsmeets
closed
7 months ago
0
Fix RDF test
#255
stefsmeets
closed
8 months ago
1
Problem importing trajectory with newest gemdat version
#254
v9lgraf
closed
8 months ago
3
Fix wrong `n_floating` bug
#253
stefsmeets
closed
8 months ago
0
`.n_floating` returns the wrong number
#252
stefsmeets
closed
8 months ago
0
Refactor sites methods/attrs into other classes
#251
stefsmeets
closed
8 months ago
2
Turn Jumps.rates and Jumps.activation energies into dataframes
#250
stefsmeets
closed
8 months ago
0
Use dataframes where possible
#249
stefsmeets
closed
8 months ago
0
Improve MSD calculation
#248
SCiarella
closed
8 months ago
0
jumps calculation: switched joined prerequisites to independent prerequisites
#247
v1kko
closed
8 months ago
0
Return structure with occupancy set as Composition
#246
stefsmeets
closed
8 months ago
1
Split time / distance constraint for jump definition
#245
stefsmeets
closed
8 months ago
0
Change return type for occupancy
#244
stefsmeets
closed
8 months ago
0
Check 3d jumps plot
#243
v1kko
closed
7 months ago
1
Add method to extend trajectory
#242
stefsmeets
closed
8 months ago
5
b65577 breaks rdf plot 1, investigate
#241
v1kko
closed
8 months ago
4
SitesData contains data and functions that do not belong there
#240
v1kko
closed
8 months ago
2
Add multiple pathfinding options
#239
SCiarella
closed
8 months ago
0
Fix number of sites by type
#238
AstyLavrinenko
closed
8 months ago
0
Use multiple starting point to compute the MSD
#237
SCiarella
closed
8 months ago
4
Merge consecutive trajectories
#236
SCiarella
closed
8 months ago
0
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