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* move models to models/v1 * fix up imports. tests clean * check pre-commit on full repo * dummy
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Original file line number | Diff line number | Diff line change |
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@@ -20,6 +20,7 @@ Changelog | |
.. +++++ | ||
0.28.0 / 2024-06-21 | ||
------------------- | ||
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Original file line number | Diff line number | Diff line change |
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@@ -1,32 +1 @@ | ||
try: | ||
import pydantic | ||
except ImportError: # pragma: no cover | ||
raise ImportError( | ||
"Python module pydantic not found. Solve by installing it: " | ||
"`conda install pydantic -c conda-forge` or `pip install pydantic`" | ||
) | ||
|
||
from . import types | ||
from .align import AlignmentMill | ||
from .basemodels import AutodocBaseSettings # remove when QCFractal merges `next` | ||
from .basemodels import ProtoModel | ||
from .basis import BasisSet | ||
from .common_models import ComputeError, DriverEnum, FailedOperation, Provenance | ||
from .molecule import Molecule | ||
from .procedures import Optimization # scheduled for removal | ||
from .procedures import OptimizationInput, OptimizationResult | ||
from .results import Result # scheduled for removal | ||
from .results import ResultInput # scheduled for removal | ||
from .results import ResultProperties # scheduled for removal | ||
from .results import AtomicInput, AtomicResult, AtomicResultProperties | ||
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||
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def qcschema_models(): | ||
return [ | ||
AtomicInput, | ||
AtomicResult, | ||
AtomicResultProperties, | ||
BasisSet, | ||
Molecule, | ||
Provenance, | ||
] | ||
from .v1 import * |
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Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -0,0 +1,32 @@ | ||
try: | ||
import pydantic | ||
except ImportError: # pragma: no cover | ||
raise ImportError( | ||
"Python module pydantic not found. Solve by installing it: " | ||
"`conda install pydantic -c conda-forge` or `pip install pydantic`" | ||
) | ||
|
||
from . import types | ||
from .align import AlignmentMill | ||
from .basemodels import AutodocBaseSettings # remove when QCFractal merges `next` | ||
from .basemodels import ProtoModel | ||
from .basis import BasisSet | ||
from .common_models import ComputeError, DriverEnum, FailedOperation, Provenance | ||
from .molecule import Molecule | ||
from .procedures import Optimization # scheduled for removal | ||
from .procedures import OptimizationInput, OptimizationResult | ||
from .results import Result # scheduled for removal | ||
from .results import ResultInput # scheduled for removal | ||
from .results import ResultProperties # scheduled for removal | ||
from .results import AtomicInput, AtomicResult, AtomicResultProperties | ||
|
||
|
||
def qcschema_models(): | ||
return [ | ||
AtomicInput, | ||
AtomicResult, | ||
AtomicResultProperties, | ||
BasisSet, | ||
Molecule, | ||
Provenance, | ||
] |
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