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stfc
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janus-core
https://stfc.github.io/janus-core/
BSD 3-Clause "New" or "Revised" License
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Change default output extensions to extxyz
#222
ElliottKasoar
closed
6 hours ago
0
Update Atoms info from calculated results
#221
ElliottKasoar
opened
10 hours ago
0
Update MACE version
#220
ElliottKasoar
closed
19 hours ago
0
Update for mace 0.3.6
#219
ElliottKasoar
closed
19 hours ago
2
Fix setting calculator for list of Atoms
#218
ElliottKasoar
closed
14 hours ago
1
Multiple calculators not independent
#217
ElliottKasoar
closed
14 hours ago
0
Tidy MD stats variable names
#216
ElliottKasoar
closed
18 hours ago
0
Add final file option for MD
#215
ElliottKasoar
closed
1 day ago
0
Test Windows and MacOS
#214
ElliottKasoar
opened
2 days ago
0
Unify model path inputs for MLIPs
#213
ElliottKasoar
closed
1 day ago
0
Increase precision of MD stats
#212
ElliottKasoar
closed
5 days ago
0
Increase precision of MD stats
#211
ElliottKasoar
closed
5 days ago
0
correct units for pressure, previously were not set for geometry opti…
#210
alinelena
closed
5 days ago
0
unit for pressure set after filter set
#209
alinelena
closed
5 days ago
0
Fix setting devices
#208
ElliottKasoar
closed
6 days ago
0
Tidy phonons Python interface
#207
ElliottKasoar
opened
6 days ago
0
Tidy/unify calculations options
#206
ElliottKasoar
opened
6 days ago
0
Add Bussi thermostat
#205
ElliottKasoar
opened
6 days ago
0
Fix writing structures for phonons and EoS
#204
ElliottKasoar
closed
6 days ago
0
Track carbon usage for calculations
#203
ElliottKasoar
closed
6 days ago
0
Standardise model path keyword
#202
ElliottKasoar
closed
1 day ago
1
Change pressure from bar to GPa
#201
ElliottKasoar
closed
6 days ago
1
Stresses, forces, and energy not read from xyz
#200
harveydevereux
closed
1 day ago
6
Update MD stat names
#199
ElliottKasoar
closed
18 hours ago
0
Custom output file names
#198
MBartkowiakSTFC
closed
1 day ago
1
Downgrade seekpath for aiida-quantumespresso compatibility
#197
ElliottKasoar
closed
1 week ago
1
dft code for aiida incompatible with janus
#196
federicazanca
closed
1 week ago
1
Add initial dev documentation
#195
ElliottKasoar
closed
1 week ago
0
Add ALIGNN as optional MLIP
#194
ElliottKasoar
closed
5 days ago
1
invalid model produces no warning
#193
alinelena
closed
3 weeks ago
5
Promote CHGNET and M3GNET to full dependencies
#192
ElliottKasoar
closed
4 weeks ago
1
Add tutorials
#191
ElliottKasoar
closed
1 month ago
0
Block numpy 2.0 as dependency
#190
ElliottKasoar
closed
1 month ago
0
Add correlator with stress correlations
#189
harveydevereux
opened
1 month ago
7
Structures overwritten when saving EoS structures
#188
ElliottKasoar
closed
6 days ago
0
Structure name not passed to optimizer via phonons
#187
ElliottKasoar
closed
6 days ago
0
Update/make pressure units consistent
#186
ElliottKasoar
closed
6 days ago
1
Add on-the-fly correlations of MD observables?
#185
harveydevereux
opened
1 month ago
0
Add SinglePoint.run setting for invalidate_calc?
#184
ElliottKasoar
opened
1 month ago
0
remove nans for real now
#183
alinelena
closed
1 month ago
3
NaNs in SinglePoint CLI output file
#182
ElliottKasoar
closed
1 month ago
1
Update ASE
#181
ElliottKasoar
closed
1 month ago
0
Rename `vectors_only`
#180
ElliottKasoar
opened
1 month ago
1
Allow strings for optimization function names
#179
ElliottKasoar
closed
1 month ago
0
Update ASE
#178
ElliottKasoar
closed
1 month ago
1
Temporarily pin ASE version
#177
ElliottKasoar
closed
1 month ago
0
name ML properties in the results file by architecture, energy become…
#176
alinelena
closed
1 month ago
3
Add integrator kwargs to MD
#175
ElliottKasoar
closed
1 month ago
0
Add VAF and RDF computation
#174
oerc0122
closed
1 month ago
0
Add minimize kwargs for geomopt
#173
ElliottKasoar
closed
1 month ago
0
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