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25 Open 137 Closed
25 Open 137 Closed
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Issues list

Restarting MD should continue, not extend, steps bug Something isn't working
#353 opened Nov 18, 2024 by ElliottKasoar
@ElliottKasoar
Consider context manager for CLI summary
#345 opened Nov 4, 2024 by ElliottKasoar
Update torch/dgl enhancement New/improved feature or request
#328 opened Oct 9, 2024 by ElliottKasoar
4
Use progress bar for singlepoint/descriptors? enhancement New/improved feature or request
#324 opened Oct 8, 2024 by ElliottKasoar
3
Update chgnet to 0.4.0 enhancement New/improved feature or request
#312 opened Sep 30, 2024 by ElliottKasoar
@ElliottKasoar
1
geomopt filter_func argument does not support ase.constraints as advertised bug Something isn't working documentation Improvements or additions to documentation priority Urgent attention required
#311 opened Sep 30, 2024 by ajjackson
1
5
Expand supported models for training enhancement New/improved feature or request priority Urgent attention required
#308 opened Sep 6, 2024 by ElliottKasoar
Improve efficiency of MD restart from stats file enhancement New/improved feature or request
#298 opened Sep 2, 2024 by ElliottKasoar
Add units to info enhancement New/improved feature or request
#277 opened Aug 14, 2024 by ElliottKasoar
Support the online correlator in the cli enhancement New/improved feature or request
#263 opened Aug 9, 2024 by harveydevereux
@harveydevereux
3
Add velocity observables enhancement New/improved feature or request
#262 opened Aug 9, 2024 by harveydevereux
1
@harveydevereux
support calculator lists enhancement New/improved feature or request
#240 opened Aug 2, 2024 by alinelena
1
Add support for nequip calculations enhancement New/improved feature or request priority Urgent attention required
#223 opened Jul 18, 2024 by alinelena
1
@alinelena
3
Add Bussi thermostat enhancement New/improved feature or request
#205 opened Jul 11, 2024 by ElliottKasoar
Add option for pressure ramp in MD enhancement New/improved feature or request
#141 opened May 8, 2024 by ElliottKasoar
units enhancement New/improved feature or request
#131 opened May 4, 2024 by alinelena
md_summary prints null instead of default values. enhancement New/improved feature or request
#128 opened May 3, 2024 by alinelena
2
Refactor MD? enhancement New/improved feature or request
#124 opened Apr 26, 2024 by ElliottKasoar
2
Add visualisation via ZnDraw enhancement New/improved feature or request
#121 opened Apr 25, 2024 by ElliottKasoar
Migrate janus functionality enhancement New/improved feature or request
#117 opened Apr 22, 2024 by ElliottKasoar
2 of 4 tasks
Consider alternative log options enhancement New/improved feature or request
#102 opened Apr 5, 2024 by ElliottKasoar
1
Make writing MD trajectory optional enhancement New/improved feature or request
#93 opened Mar 27, 2024 by ElliottKasoar
@ElliottKasoar
Add configuration of output file headers enhancement New/improved feature or request
#90 opened Mar 26, 2024 by ElliottKasoar
1
corrupted downloads crash janus core enhancement New/improved feature or request
#79 opened Mar 19, 2024 by alinelena
Create examples documentation Improvements or additions to documentation
#34 opened Feb 16, 2024 by ElliottKasoar
14 of 27 tasks
@alinelena @ElliottKasoar
@oerc0122 @federicazanca
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