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dft code for aiida incompatible with janus
bug
Something isn't working
janus
#196
opened Jul 5, 2024 by
federicazanca
Structures overwritten when saving EoS structures
bug
Something isn't working
janus
#188
opened Jun 11, 2024 by
ElliottKasoar
Structure name not passed to optimizer via phonons
enhancement
New feature or request
janus
#187
opened Jun 10, 2024 by
ElliottKasoar
Update/make pressure units consistent
enhancement
New feature or request
janus
#186
opened Jun 10, 2024 by
ElliottKasoar
Add SinglePoint.run setting for invalidate_calc?
enhancement
New feature or request
janus
#184
opened Jun 5, 2024 by
ElliottKasoar
Add auto restart for MD
enhancement
New feature or request
janus
#169
opened May 30, 2024 by
ElliottKasoar
Add option for pressure ramp in MD
enhancement
New feature or request
janus
#141
opened May 8, 2024 by
ElliottKasoar
md summary and log shall follow same naming scheme as the rest of the files
#132
opened May 4, 2024 by
alinelena
md_summary prints null instead of default values.
enhancement
New feature or request
janus
#128
opened May 3, 2024 by
alinelena
Add visualisation via ZnDraw
enhancement
New feature or request
janus
#121
opened Apr 25, 2024 by
ElliottKasoar
Migrate janus functionality
enhancement
New feature or request
janus
#117
opened Apr 22, 2024 by
ElliottKasoar
3 tasks
Consider alternative log options
enhancement
New feature or request
janus
#102
opened Apr 5, 2024 by
ElliottKasoar
Add option for intel devices?
enhancement
New feature or request
janus
#95
opened Mar 28, 2024 by
ElliottKasoar
Make writing MD trajectory optional
enhancement
New feature or request
janus
#93
opened Mar 27, 2024 by
ElliottKasoar
Add configuration of output file headers
enhancement
New feature or request
janus
#90
opened Mar 26, 2024 by
ElliottKasoar
Add carbon tracker
enhancement
New feature or request
janus
#68
opened Mar 12, 2024 by
ElliottKasoar
add data reduction to hdf5
enhancement
New feature or request
janus
#37
opened Feb 22, 2024 by
alinelena
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