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| .DS_Store | ||
| .idea/ | ||
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| # Byte-compiled / optimized / DLL files | ||
| __pycache__/ | ||
| *.py[cod] | ||
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| from reaction_completer.completer import ReactionCompleter | ||
| from reaction_completer.completer import ReactionCompleter, balance_recipe | ||
| from reaction_completer.errors import * | ||
| from reaction_completer.material import MaterialInformation |
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| from unittest import TestCase | ||
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| from reaction_completer import balance_recipe | ||
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| class TestElementSubstitution(TestCase): | ||
| def test_simple(self): | ||
| """ | ||
| SrCO3 + Al2O3 + Fe2O3 ==== Sr6(A2O4)6, A=Al, Fe | ||
| """ | ||
| precursors = [ | ||
| { | ||
| "material_formula": "SrCO3", | ||
| "material_string": "SrCO3", | ||
| "composition": [ | ||
| { | ||
| "formula": "SrCO3", | ||
| "elements": {"Sr": "1.0", "C": "1.0", "O": "3.0"}, | ||
| "amount": "1.0" | ||
| } | ||
| ], | ||
| }, | ||
| { | ||
| "material_formula": "Al2O3", | ||
| "material_string": "Al2O3", | ||
| "composition": [ | ||
| { | ||
| "formula": "Al2O3", | ||
| "elements": {"Al": "2.0", "O": "3.0"}, | ||
| "amount": "1.0" | ||
| } | ||
| ], | ||
| }, | ||
| { | ||
| "material_formula": "Fe2O3", | ||
| "material_string": "Fe2O3", | ||
| "composition": [ | ||
| { | ||
| "formula": "Fe2O3", | ||
| "elements": {"Fe": "2.0", "O": "3.0"}, | ||
| "amount": "1.0" | ||
| } | ||
| ], | ||
| }, | ||
| { | ||
| "material_formula": "ZrO2", | ||
| "material_string": "ZrO2", | ||
| "composition": [ | ||
| { | ||
| "formula": "ZrO2", | ||
| "elements": {"Zr": "1.0", "O": "2.0"}, | ||
| "amount": "1.0" | ||
| } | ||
| ] | ||
| }, | ||
| { | ||
| "material_formula": "H2O", | ||
| "material_string": "H2O", | ||
| "composition": [ | ||
| { | ||
| "formula": "H2O", | ||
| "elements": {"O": "1.0", "H": "2.0"}, | ||
| "amount": "1.0" | ||
| } | ||
| ] | ||
| }, | ||
| ] | ||
| targets = [ | ||
| { | ||
| "material_formula": "Sr6(A2O4)6", | ||
| "material_string": "Sr6(A2O4)6", | ||
| "composition": [ | ||
| { | ||
| "formula": "Sr6(Fe2O4)6", | ||
| "elements": {"A": "12.0", "O": "24.0", "Sr": "6.0"}, | ||
| "amount": "1.0" | ||
| } | ||
| ], | ||
| "elements_vars": { | ||
| "A": ["Fe", "Al"] | ||
| }, | ||
| }, | ||
| ] | ||
| text = [ | ||
| "SrCO3, Al2O3 and Fe2O3 are used to synthesize Sr6(A2O4)6, A=Fe, Al.", | ||
| "Milling media is ZrO2", | ||
| "There is some H2O found in the final product." | ||
| ] | ||
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| reactions = balance_recipe(precursors, targets, text) | ||
| self.assertListEqual(reactions, [ | ||
| ( | ||
| 'Sr6(A2O4)6', { | ||
| 'left': {'SrCO3': '6', 'Fe2O3': '6'}, | ||
| 'right': {'Sr6(A2O4)6': '1', 'CO2': '6'} | ||
| }, | ||
| {'A': 'Fe'} | ||
| ), | ||
| ( | ||
| 'Sr6(A2O4)6', { | ||
| 'left': {'SrCO3': '6', 'Al2O3': '6'}, | ||
| 'right': {'Sr6(A2O4)6': '1', 'CO2': '6'} | ||
| }, | ||
| {'A': 'Al'} | ||
| ) | ||
| ]) |