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Add ASE ingester and generalize other ingestion utilities #1509
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…ests - Update test error messages for new validator
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Codecov Report
@@ Coverage Diff @@
## master #1509 +/- ##
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+ Coverage 90.95% 91.01% +0.06%
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Files 74 74
Lines 4411 4475 +64
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+ Hits 4012 4073 +61
- Misses 399 402 +3
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Hi @JPBergsma, will merge this tomorrow, let me know if you want to have a second look first and I'll hold off. |
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I had a quick look and everything seems OK.
This PR adds
from_ase
as a new ingester type (following #1296 for pymatgen) and generalises the ingester functionality into a.ingest_from
method of the base adapter, e.g.,Also adds several utilities for e.g., normalizing formulae and other fields. These are now used in the adapters and spread across various utils modules (to avoid circular imports).