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stfc
/
janus-core
Tools for machine learnt interatomic potentials
https://stfc.github.io/janus-core/
BSD 3-Clause "New" or "Revised" License
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Fix sequences of atoms
#245
ElliottKasoar
closed
3 weeks ago
0
Delete duplicate struct from CLI summary
#244
ElliottKasoar
closed
3 weeks ago
0
Rename geomopt flags
#243
ElliottKasoar
closed
3 weeks ago
0
Inputs duplicated in summary
#242
ElliottKasoar
closed
3 weeks ago
1
Trajectory errors for non-single point calculations
#241
ElliottKasoar
closed
3 weeks ago
0
support calculator lists
#240
alinelena
opened
4 weeks ago
1
per atom descriptors
#239
alinelena
closed
3 weeks ago
0
Add version for sevennet
#238
ElliottKasoar
closed
4 weeks ago
0
[skip ci] [do not merge]update readme with install info
#237
alinelena
closed
4 weeks ago
2
Update sevenn
#236
ElliottKasoar
closed
4 weeks ago
0
Installation error for torch-scatter
#235
ElliottKasoar
closed
4 weeks ago
1
Investigate slow tests
#234
ElliottKasoar
opened
4 weeks ago
7
Replace formatting/linting with ruff
#233
ElliottKasoar
closed
2 weeks ago
0
Fix matgl
#232
alinelena
closed
4 weeks ago
0
Ci
#231
alinelena
opened
4 weeks ago
0
Use table writer in phonon/md
#230
oerc0122
closed
1 week ago
0
Add table writer to utils for standard format tables
#229
oerc0122
closed
4 weeks ago
1
Fix CLI help
#228
ElliottKasoar
closed
1 month ago
0
Update documentation
#227
ElliottKasoar
closed
3 weeks ago
2
add sevennet support
#226
alinelena
closed
4 weeks ago
0
Tidy calculations
#225
ElliottKasoar
closed
3 weeks ago
0
Refactor calculations
#224
ElliottKasoar
closed
1 month ago
0
add support for nequip
#223
alinelena
opened
1 month ago
3
Change default output extensions to extxyz
#222
ElliottKasoar
closed
1 month ago
0
Update Atoms info from calculated results
#221
ElliottKasoar
closed
1 month ago
3
Update MACE version
#220
ElliottKasoar
closed
1 month ago
0
Update for mace 0.3.6
#219
ElliottKasoar
closed
1 month ago
2
Fix setting calculator for list of Atoms
#218
ElliottKasoar
closed
1 month ago
1
Multiple calculators not independent
#217
ElliottKasoar
closed
1 month ago
0
Tidy MD stats variable names
#216
ElliottKasoar
closed
1 month ago
0
Add final file option for MD
#215
ElliottKasoar
closed
1 month ago
0
Test Windows and MacOS
#214
ElliottKasoar
opened
1 month ago
2
Unify model path inputs for MLIPs
#213
ElliottKasoar
closed
1 month ago
0
Increase precision of MD stats
#212
ElliottKasoar
closed
1 month ago
0
Increase precision of MD stats
#211
ElliottKasoar
closed
1 month ago
0
correct units for pressure, previously were not set for geometry opti…
#210
alinelena
closed
1 month ago
0
unit for pressure set after filter set
#209
alinelena
closed
1 month ago
0
Fix setting devices
#208
ElliottKasoar
closed
1 month ago
0
Tidy phonons Python interface
#207
ElliottKasoar
closed
3 weeks ago
0
Tidy/unify calculations options
#206
ElliottKasoar
closed
3 weeks ago
0
Add Bussi thermostat
#205
ElliottKasoar
opened
1 month ago
0
Fix writing structures for phonons and EoS
#204
ElliottKasoar
closed
1 month ago
0
Track carbon usage for calculations
#203
ElliottKasoar
closed
1 month ago
0
Standardise model path keyword
#202
ElliottKasoar
closed
1 month ago
1
Change pressure from bar to GPa
#201
ElliottKasoar
closed
1 month ago
1
Stresses, forces, and energy not read from xyz
#200
harveydevereux
closed
1 month ago
6
Update MD stat names
#199
ElliottKasoar
closed
1 month ago
0
Custom output file names
#198
MBartkowiakSTFC
closed
1 month ago
1
Downgrade seekpath for aiida-quantumespresso compatibility
#197
ElliottKasoar
closed
1 month ago
1
dft code for aiida incompatible with janus
#196
federicazanca
closed
1 month ago
1
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