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Block the submission of calculations that would not actually do anything #97

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mbercx opened this issue Jul 18, 2021 · 1 comment · Fixed by #139
Closed

Block the submission of calculations that would not actually do anything #97

mbercx opened this issue Jul 18, 2021 · 1 comment · Fixed by #139
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@csadorf
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enhancement New feature or request priority/important
Projects
2021-07
Milestone
2021-10 (Public R...

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@mbercx
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mbercx commented Jul 18, 2021

Currently, if the user asks to leave the structure "as is", and doesn't specify that she or he wants to calculate the band structure, the work chain will effectively do nothing, just pass the input structure.

Should this be a valid way of using the QEapp, or should we simply block submission since the user is effectively asking it to do nothing?

Currently the submission is accepted, but this leads to an error when generating workchain report:

~/apps/quantum-espresso/aiidalab_qe/report.py in _generate_report_dict(qeapp_wc)
     84         bands_kpoints_distance = qeapp_wc.inputs.bands.bands_kpoints_distance.value
     85 
---> 86     energy_cutoff_wfc = round(pw_parameters["SYSTEM"]["ecutwfc"])
     87     energy_cutoff_rho = round(pw_parameters["SYSTEM"]["ecutrho"])
     88 

UnboundLocalError: local variable 'pw_parameters' referenced before assignment
@mbercx mbercx added question Further information is requested priority/important labels Jul 18, 2021
@mbercx mbercx added this to To do in 2021-07 via automation Jul 18, 2021
@csadorf
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csadorf commented Jul 19, 2021 •
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I think we should probably block the submission.

@csadorf csadorf changed the title ❓ QUESTION: What if the user asks to do pretty much nothing? Block the submission of calculations that would not actually do anything Aug 10, 2021
@csadorf csadorf removed the question Further information is requested label Aug 10, 2021
@yakutovicha yakutovicha mentioned this issue Oct 4, 2021
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@csadorf csadorf added this to the Public Release milestone Oct 4, 2021
@csadorf csadorf self-assigned this Oct 4, 2021
@csadorf csadorf added the enhancement New feature or request label Oct 4, 2021
csadorf added a commit that referenced this issue Oct 26, 2021
@csadorf
Block submission in for work chain settings that would not run anything.
dd1ce1a 
For now either any relaxation or the calculation of bands must be
selected.

Fixes #97.
@csadorf csadorf mentioned this issue Oct 26, 2021
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csadorf added a commit that referenced this issue Oct 28, 2021
@csadorf
Block submission in for work chain settings that would not run anything.
d1e9771 
For now either any relaxation or the calculation of bands must be
selected.

Fixes #97.
csadorf added a commit that referenced this issue Oct 28, 2021
@csadorf
Block submission in for work chain settings that would not run anythi…
7f0121a 
…ng. (#139)

For now either any relaxation or the calculation of bands must be
selected.

Fixes #97.
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@csadorf csadorf

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enhancement New feature or request priority/important
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2021-07
To do
Milestone
2021-10 (Public Release)
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Block submission in for work chain settings that would not run anything. aiidalab/aiidalab-qe
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@csadorf @mbercx