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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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refactor phonons
#310
alinelena
opened
4 hours ago
0
Catch unsupported descriptor calculations
#309
ElliottKasoar
opened
1 week ago
0
Expand supported models for training
#308
ElliottKasoar
opened
1 week ago
0
Add mesh CLI option and fix thermal mesh
#307
ElliottKasoar
opened
1 week ago
0
Fix singlepoint summary
#306
ElliottKasoar
closed
1 week ago
0
mesh is missing as an option for phonons
#305
alinelena
opened
1 week ago
2
add nequip support
#304
alinelena
opened
1 week ago
0
add orb support... tricky
#303
alinelena
opened
1 week ago
1
Out of date Atoms info for MD
#302
ElliottKasoar
opened
1 week ago
2
Add plotting for EoS
#301
ElliottKasoar
opened
1 week ago
0
Improve unit testing efficiency
#300
ElliottKasoar
closed
1 week ago
0
Create missing directories for logging
#299
ElliottKasoar
closed
1 week ago
0
Improve efficiency of MD restart from stats file
#298
ElliottKasoar
opened
1 week ago
0
Tidy code
#297
ElliottKasoar
closed
1 week ago
0
Update typer and Optional CLI parameters
#296
ElliottKasoar
closed
1 week ago
0
Save system name to info from file stem
#295
ElliottKasoar
closed
2 weeks ago
0
Make directories when building filenames
#294
ElliottKasoar
closed
2 weeks ago
0
add system name label
#293
alinelena
closed
2 weeks ago
4
Add auto restart
#292
ElliottKasoar
closed
1 week ago
6
Fix set_calc default when reading structure file
#291
ElliottKasoar
closed
2 weeks ago
0
reusing and extxyz file wrote by janus crashes the workflow
#290
alinelena
opened
2 weeks ago
11
Remove duplicated descriptors log
#289
ElliottKasoar
closed
2 weeks ago
0
Fix summary duplication
#288
ElliottKasoar
closed
2 weeks ago
0
Fix MD file names
#287
ElliottKasoar
closed
3 weeks ago
0
Inconsistent MD filenames
#286
ElliottKasoar
closed
3 weeks ago
0
Adds Velocity, ShearStress, StressDiagonal, observables
#285
harveydevereux
opened
3 weeks ago
0
post_process uses full correlation, fix filter_atoms
#284
harveydevereux
closed
3 weeks ago
1
Add file inputs to all calculations
#283
ElliottKasoar
closed
3 weeks ago
1
Update ALIGNN testing
#282
ElliottKasoar
closed
4 weeks ago
0
Fix MD CLI file prefix
#281
ElliottKasoar
closed
3 weeks ago
1
Set consistent log and summary file names
#280
ElliottKasoar
closed
2 weeks ago
2
MD filenames missing variables
#279
ElliottKasoar
closed
3 weeks ago
1
Auto write results
#278
ElliottKasoar
closed
1 month ago
0
Add units to info
#277
ElliottKasoar
opened
1 month ago
0
Inconsistent ALIGNN tests
#276
ElliottKasoar
closed
4 weeks ago
4
Expose symmetry_tolerance and angle_tolerance for geomopt CLI
#275
ElliottKasoar
closed
1 month ago
1
Fix post process issues
#274
oerc0122
closed
4 weeks ago
0
Set write_results if write_kwargs are specified for phonons etc.
#273
ElliottKasoar
closed
1 month ago
0
Optimisation of CLI startup time
#272
ajjackson
opened
1 month ago
6
Remove ANSI sequences from stdout in tests
#271
ElliottKasoar
closed
1 month ago
0
ANSI sequences in CLI help
#270
ElliottKasoar
closed
1 month ago
0
`--file-prefix` does not create directories
#269
ajjackson
closed
2 weeks ago
0
Visual progress information during phonon calculations
#268
ajjackson
opened
1 month ago
1
Tab completion slow and raises warnings
#267
ajjackson
opened
1 month ago
1
Fix write params
#266
ElliottKasoar
closed
1 month ago
0
Add carbon emissions for training
#265
ElliottKasoar
closed
1 month ago
0
Add carbon tracking for training
#264
ElliottKasoar
closed
1 month ago
0
Support the online correlator in the cli
#263
harveydevereux
opened
1 month ago
3
Add velocity observables
#262
harveydevereux
opened
1 month ago
0
Key error when writing geomopt trajectory
#261
ElliottKasoar
closed
1 month ago
1
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