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Error from test_run_opt
aiida-mlip
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bug
Something isn't working
#158
opened Oct 17, 2024 by
ElliottKasoar
Update pre-commit
aiida-mlip
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documentation
Improvements or additions to documentation
enhancement
New feature or request
#157
opened Oct 17, 2024 by
ElliottKasoar
Update docs
aiida-mlip
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documentation
Improvements or additions to documentation
#156
opened Oct 16, 2024 by
ElliottKasoar
8 tasks
handle errors from the calculations, can the training go on even if some calculations fail?
aiida-mlip
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#155
opened Jul 31, 2024 by
federicazanca
tests for workgraphs
aiida-mlip
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help wanted
Extra attention is needed
#154
opened Jul 31, 2024 by
federicazanca
Replace opt_kwargs with minimize_kwargs
aiida-mlip
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bug
Something isn't working
#152
opened Jul 18, 2024 by
federicazanca
Remove filepath and useless functions in configfile
aiida-mlip
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bug
Something isn't working
#151
opened Jul 10, 2024 by
federicazanca
add training workchain
aiida-mlip
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enhancement
New feature or request
#148
opened Jul 5, 2024 by
federicazanca
3 of 10 tasks
Model check in config file
aiida-mlip
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bug
Something isn't working
#143
opened Jun 12, 2024 by
federicazanca
change yaml to yml for consistency
aiida-mlip
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#125
opened May 20, 2024 by
federicazanca
Incorrect help for janus config file input
aiida-mlip
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documentation
Improvements or additions to documentation
#124
opened May 16, 2024 by
ElliottKasoar
implement a proper cli
aiida-mlip
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#122
opened May 13, 2024 by
federicazanca
4 tasks
change default inputs
aiida-mlip
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bug
Something isn't working
#114
opened Apr 23, 2024 by
federicazanca
Decide how much technical info should go in the user guide
#112
opened Apr 19, 2024 by
federicazanca
data upload to materials cloud
aiida-mlip
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#105
opened Apr 9, 2024 by
federicazanca
raise errors for geometry optimisation
aiida-mlip
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bug
Something isn't working
#100
opened Mar 19, 2024 by
federicazanca
convert kwargs to Dict
aiida-mlip
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bug
Something isn't working
#99
opened Mar 19, 2024 by
federicazanca
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