Csse layout 550 error #458
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Requesting review @davidbrownell, @krachwal, @rfievet, @ketanbj, @varun646, @jyoung3131 |
| mdl = model_wrapper(data, qcelemental.models.v1.AtomicInput) | ||
| elif isinstance(data, qcelemental.models.v2.AtomicInput): | ||
| mdl = model_wrapper(data, qcelemental.models.v2.AtomicInput) | ||
| v1_model = getattr(qcelemental.models.v1, "AtomicInput") |
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Is there a reason to access AtomicInput this way rather than though an import? If so, it would be helpful to add a comment to explain why that is necessary.
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Not a particularly good reason -- I switched in here in programs/model.py (where it's always AtomicInput) so the analog was clearer with procedures/model.py https://github.com/MolSSI/QCEngine/pull/458/files#diff-2e40dbc50862d2bd8716a45e9dafab44cb3be4499b972dc1d58b8144ef1ab046R63 where the flavor or Input isn't fixed.
| @@ -7,7 +7,8 @@ | |||
| from pathlib import Path | |||
| from typing import TYPE_CHECKING, Any, ClassVar, Dict | |||
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| from qcelemental.models.v2 import AtomicResult, BasisSet | |||
| from qcelemental.models.v1 import AtomicResult as AtomicResult | |||
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It looks like as AtomicResult can be removed.
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Thanks, that's the second time I've messed that line up. First time was something like ... import AtomicInput as AtomicResult, which was confusing. I've fixed this and added a comment for your previous comment in the next PR.
| @@ -7,7 +7,8 @@ | |||
| from pathlib import Path | |||
| from typing import TYPE_CHECKING, Any, ClassVar, Dict | |||
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| from qcelemental.models.v2 import AtomicResult, BasisSet | |||
| from qcelemental.models.v1 import AtomicResult as AtomicResult | |||
| from qcelemental.models.v2 import BasisSet | |||
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* failedoperation.input_data as object when possible * fix more tests, incl. d3/d4 return FailedOp and RandomError treated same as others * fix the rest, incl. let dicts be cast to models based on schema_version field if present * fix xtb * fixes for py38 and dftd3 * fix for adcc * test dftd3 on windows * try windows and new d3 * fix * test path * regular testing lanes
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