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[WIP] Integration with MPContribs #146

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[WIP] Integration with MPContribs #146

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9020b53
quantity.from_key_value
tschaume Oct 31, 2018
2cdd342
formation_enthalpy_per_mole
tschaume Oct 31, 2018
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6 changes: 6 additions & 0 deletions propnet/core/quantity.py
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Original file line number Diff line number Diff line change
Expand Up @@ -240,6 +240,12 @@ def as_dict(self):
"@module": "propnet.core.quantity",
"@class": "Quantity"}

@classmethod
def from_key_value(cls, key, value):
for symbol_type, prop in DEFAULT_SYMBOLS.items():
if key == symbol_type or key in prop.display_symbols:
return cls(symbol_type, ureg.parse_expression(value))

@classmethod
def from_weighted_mean(cls, quantities):
"""
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7 changes: 7 additions & 0 deletions propnet/symbols/properties/formation_enthalpy_per_mole.yaml
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Original file line number Diff line number Diff line change
@@ -0,0 +1,7 @@
name: formation_enthalpy_per_mole
units: eV / mol
display_names: [Formation Enthalpy per Mole]
display_symbols: ["ΔH"]
shape: 1
comment: ''
category: property