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Restructure the Materials Project [WIP] #698

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merged 27 commits into from
Apr 18, 2023

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espottesmith
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Title is a little lofty, but that's basically what we're doing here. This PR (mainly) moves things around and renames them to follow a new structure for the MP API:

  • Create three base endpoints/prefixes: /materials, /molecules, and /legacy.
  • Move all existing materials-based endpoints under /materials
  • Put all of the MPcules data/web apps under /molecules
  • Move the current /molecules (from JCESR/ the Electrolyte Genome Project) to /legacy/jcesr

This is listed as WIP for two reasons:

  1. I should probably get approval for such sweeping structural change, and I want to give others a chance to make tweaks.
  2. I should probably go back through emmet-core and emmet-builders and remove references to "MPcules", since it appears we won't be using that name for the API/Web site (or at least, not much).

Only API has been touched, and all API tests pass locally.

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codecov-commenter commented Apr 13, 2023

Codecov Report

Patch coverage: 100.00% and project coverage change: -2.78 ⚠️

Comparison is base (9778756) 90.65% compared to head (ec24c8c) 87.87%.

Additional details and impacted files
@@            Coverage Diff             @@
##             main     #698      +/-   ##
==========================================
- Coverage   90.65%   87.87%   -2.78%     
==========================================
  Files         148      120      -28     
  Lines       11450     7210    -4240     
==========================================
- Hits        10380     6336    -4044     
+ Misses       1070      874     -196     
Impacted Files Coverage Δ
...i/emmet/api/routes/legacy/jcesr/query_operators.py 88.63% <ø> (ø)
...mmet/api/routes/materials/bonds/query_operators.py 100.00% <ø> (ø)
...routes/materials/charge_density/query_operators.py 100.00% <ø> (ø)
...et/api/routes/materials/chemenv/query_operators.py 100.00% <ø> (ø)
...api/routes/materials/dielectric/query_operators.py 100.00% <ø> (ø)
...api/routes/materials/elasticity/query_operators.py 100.00% <ø> (ø)
...api/emmet/api/routes/materials/electrodes/utils.py 93.54% <ø> (ø)
.../materials/electronic_structure/query_operators.py 93.24% <ø> (ø)
...routes/materials/grain_boundary/query_operators.py 100.00% <ø> (ø)
.../api/routes/materials/magnetism/query_operators.py 100.00% <ø> (ø)
... and 32 more

... and 41 files with indirect coverage changes

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@espottesmith
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Alright, I've gone through and changed some names in emmet-core and emmet-builders. I was too lazy to create a new directory structure to group all of the materials stuff (though it should be done at some point).

@munrojm
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munrojm commented Apr 18, 2023

@espottesmith thanks again for all this restructuring. Everything looks good to me. Are you happy to have it merged now?

@munrojm munrojm added release:patch Patch updates release:minor and removed release:patch Patch updates labels Apr 18, 2023
@espottesmith
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Yep, happy to have it merged if you are.

@munrojm munrojm merged commit 8c60027 into materialsproject:main Apr 18, 2023
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3 participants