Improve isodesmic and add element balance constraints - #2596

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hwpang wants to merge 31 commits into

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hwpang:isodesmic_2024

Commits on Jan 24, 2024

Update year in license
hwpang
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c0392be
imports sorting by formatter
hwpang
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1ab7aa6

Commits on Jan 25, 2024

Add improvements by @amarkpayne
hwpang
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bebe146
Add constraints for element balance
hwpang
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e50d2f3
Add pyutilib to catch ApplicationError
hwpang
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74455e3
Formatting by formatter
hwpang
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a88b115
Catch TypeError
hwpang
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a34e5f6

Commits on Jan 30, 2024

WIP
hwpang
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d0ebc42
Add representation string
hwpang
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95b4fda
Sort bond atom to reduce redundancy
hwpang
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305e8ba
Sort feature to enhance reproducibility for featurizing
hwpang
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4aa54d6
Get constraints with new methods as constraint map no longer exists
hwpang
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a778411
Remove the element components as we implement element constraints in different ways
hwpang
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29491fd
Update test results
hwpang
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8482786

Commits on Apr 22, 2024

Merge branch 'main' into isodesmic_2024
hwpang
authored
e902dee

Commits on Jun 11, 2024

Modify based on review comment
hwpang
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326d10b
Merge branch 'isodesmic_2024' of https://github.com/hwpang/RMG-Py into isodesmic_2024
hwpang
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73dac7b
Better way to initialize empty list
hwpang
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6dc598d
Improve code readability to get enumerated constraints
hwpang
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223dc4f
Constraint cation/anion/neutral target to cation/anion/neutral reference species
hwpang
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218dbad
Add warning for easy debugging
hwpang
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a160da8
Switch to use scipy
hwpang
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68c9d5d
Merge branch 'main' into isodesmic_2024
hwpang
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2262cef
Merge branch 'isodesmic_2024' of https://github.com/hwpang/RMG-Py into isodesmic_2024
hwpang
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c983c5e
Remove unused imports and correct obj fnc
hwpang
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2d41364
Remove unused package, add version constraint to scipy
hwpang
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dbb9177
Remove options of solver
hwpang
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8d6f8e3
Add comment to make test more readable
hwpang
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43d3900
Use keyword variable
hwpang
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8fd72e6
Add comment
hwpang
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80895c4
Add comment to test
hwpang
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3391abf