Do not fetch GBW file by default #73
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danielhollas
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## develop #73 +/- ##
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- Coverage 57.33% 57.27% -0.06%
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- Hits 911 909 -2
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danielhollas
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ORCA stores molecular wavefunction in a binary GBW file, which can then be used to restart a calculation or used as a wavefunction guess. Currently, in OrcaCalculation we always fetch this file as part of the retrieved folder. This is not ideal since these files can get very big and it is not possible to delete them once the workflow finishes since they become part of the AiiDA provenance. I simply remove the GBW file from the default retrieve list. User can still add it when needed via inputs.metadata.options.additional_retrieve_list
The additional_retrieve_list option is now available as inputs.metadata.options.additional_retrieve_list since AiiDA 1.6.0. aiidateam/aiida-core#4423
The only remaining supported keyword in settings Dict was 'cmdline' for passing extra command line parameters. However, I had a look at ORCA manual and orca binary actually does not support any other params besides the input file. The only exception are extra MPI params, that must be passed **after** the input file, not before, as was done here, and needs to be escaped by quotes. See section "Hints of the use of Parallel ORCA" in the manual. If we ever need to support this, it's better to give it a different and more specific name anyway. Until then let's remove the settings input to keep the code clean.
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Paging @mbercx in case you have a bit of time to give this PR your blessing. (it's very annoying the Github does not allow me to add you as a reviewer, not sure if this can be tweaked in repo settings?) |
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Ah, I seem to have missed this ping, apologies @danielhollas! As penance, I will review #72 in great detail once it's ready.
I actually wasn't aware of this one. 😅 I guess we can remove it from our settings too then! |
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@mbercx no worries, no penance needed. 😄 |
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@pzarabadip thanks for merging and publishing a new version! 👏 |
ORCA stores molecular wavefunction in a binary GBW file, which can then be used to restart a calculation or used as a wavefunction guess. Currently, in
OrcaCalculationwe always fetch this file as part of the retrieved folder. However, this is not ideal since these files can get very big and it is not possible to delete them once the workflow finishes since they become part of the AiiDA provenance.This PR is a subset of #72. Here I simply remove the GBW file from the default retrieve list. User can still add it when needed via
inputs.metadata.options.additional_retrieve_list.In #72, I proposed a new separate keyword that would instruct the calcjob to attach the GBW file as a SinglefileData output node, for easier manipulation. But as @mbercx explained in a detailed comment #72 (comment), we might want to instead have a more general input node
parent_calc_folder, which is in line how other AiiDA plugins handle these big files and restarts.I am postponing that design discussion to a future PR, since I am now in a rush to publish a first working version of my App.
Hence this PR does only the minimal thing to unblock me. Since this is a breaking change, it should be released as a version
0.7.Since we're doing a breaking change anyway, I decided to do a little cleanup and remove the
settingsinput Dict since it is not really needed (at least for now).additional_retrieve_listis now supported directly in aiida-core since 1.6.0.CalcJob: allow to specify additional files to be retrieved throughmetadata.optionsaiidateam/aiida-core#4423cmdlinekeyword is useless. See the commit message for details.Step towards #68