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WIP: Initial creation of defects emmet builder #95

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merged 32 commits into from
Aug 27, 2019

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dbroberg
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@dbroberg dbroberg commented Jun 4, 2019

Initial working version of defects template.

@dwinston dwinston changed the title Initial creation of defects emmet builder WIP: Initial creation of defects emmet builder Jun 4, 2019
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dwinston commented Jun 4, 2019

Thanks for sharing this, @dbroberg.

Builder.process_item must not do I/O -- that means no MPRester calls (in your case, process_item calls get_bulk_gap_data, which calls MPRester ). In fact, there should be no (explicit) use of MPRester in an emmet builder -- you should connect directly to materials and bandstructures stores just like you connect to a tasks store. Builder.get_items should do all data fetching and pass items to process_item for "offline" processing prior to updating target stores in update_targets.

You can define, for testing purposes, simple stores that call MPRester under the hood -- as long as the builder uses only Store interfaces to fetch structures and bandstructures.

We will also need at least a sanity-check test (see test files for other builders) in order to merge this.

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shyamd commented Jun 4, 2019

I'm taking over this builder as @dbroberg is leaving us :(

@shyamd shyamd merged commit 12b1724 into materialsproject:master Aug 27, 2019
utf referenced this pull request in utf/emmet May 8, 2021
…t-2.0.1

Bump pre-commit from 1.21.0 to 2.0.1
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3 participants