CalculationSource¶
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class
openff.evaluator.datasets.
CalculationSource
(fidelity=None, provenance=None)[source]¶ Contains any metadata about how a physical property was calculated.
This includes at which fidelity the property was calculated at (e.g Direct simulation, reweighting, …) in addition to the parameters which were used as part of the calculations.
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provenance
¶ A dictionary containing information about how the property was calculated.
- Type
dict of str and Any
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__init__
(fidelity=None, provenance=None)[source]¶ Constructs a new CalculationSource object.
- Parameters
fidelity (str) – The fidelity at which the property was calculated
provenance (dict of str and Any) – A dictionary containing information about how the property was calculated.
Methods
__init__
([fidelity, provenance])Constructs a new CalculationSource object.
from_json
(file_path)Create this object from a JSON file.
json
([file_path, format])Creates a JSON representation of this class.
parse_json
(string_contents[, encoding])Parses a typed json string into the corresponding class structure.
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classmethod
from_json
(file_path)¶ Create this object from a JSON file.
- Parameters
file_path (str) – The path to load the JSON from.
- Returns
The parsed class.
- Return type
cls
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json
(file_path=None, format=False)¶ Creates a JSON representation of this class.
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