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Assorted fixes for disorder and reduced formulae #22

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Merged
merged 29 commits into from
Feb 12, 2025
Merged

Assorted fixes for disorder and reduced formulae #22

merged 29 commits into from
Feb 12, 2025

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ml-evs
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@ml-evs ml-evs commented Feb 4, 2025 •
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  • Fixes for disorder and implicit atoms tagging
  • Use full reduced formula where possible
  • Unpacked coordinates
  • Add license info
  • Make insertion pipeline in docker async and toggleable
  • Update optimade-python-tools and optimade-maker
  • Export info endpoints in JSONL

ml-evs added 24 commits February 4, 2025 12:32
@ml-evs
Handle deuterated reduced formulae
efdc87c
@ml-evs
Handle missing or multi-component formulae
8d164c2
@ml-evs
Add _csd_remark as a searchable field
ea94afb
@ml-evs
Remove nsites check and add simple tests for reduced formulae
60b675f
@ml-evs
Bump optimade-python-tools version to better handle disorder
f820a75
@ml-evs
Add bigger subset test case
18e90dd
@ml-evs
Fix deuterated reduced formula
b0338bc
@ml-evs
Handle another formula edge case
f6892b5
@ml-evs
Bump optimade-python-tools version to better handle disorder
34373d4
@ml-evs
Fix type of z-prime field
edba7c4
@ml-evs
Attempt to use packing automatically
5a8c92f
@ml-evs
Add example license info
ec9974e
@ml-evs
Add ability to exit the API after inserting, to allow asynchronous re…
ff2cef7 
…build of the database
@ml-evs
Run async insertion pipeline in Dockerfile
f3f17b3
@ml-evs
Add ability to turn off insertion pipeline via CSD_OPTIMADE_INSERT …
7c292cb 
…env var
@ml-evs
Update README with more deployment instructions
5492bf7
@ml-evs
Refactoring to allow for implicit_atoms and completed elements list…
4a4ec7b 
…s from formulae directly
@ml-evs
Add fat test for all entries with reuslts saved to disk
a234e6b
@ml-evs
Do not decrypt unless inserting
dabcec5
@ml-evs
Fix typo in Dockerfile
2f74b6a
@ml-evs
Use latest optimade-python-tools pre-release
b9cc898
@ml-evs
Skip bad identifiers in big test
cd8c636
@ml-evs
Move metadata into fixed modules rather than serve
4617fc0
@ml-evs
Export info endpoints dynamically into JSONL
dd60d06
@ml-evs ml-evs merged commit 66a717e into main Feb 12, 2025
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