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Improve isodesmic and add element balance constraints #2596

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c0392be
Update year in license
hwpang Jan 24, 2024
1ab7aa6
imports sorting by formatter
hwpang Jan 24, 2024
bebe146
Add improvements by @amarkpayne
hwpang Jan 25, 2024
e50d2f3
Add constraints for element balance
hwpang Jan 24, 2024
74455e3
Add pyutilib to catch ApplicationError
hwpang Jan 25, 2024
a88b115
Formatting by formatter
hwpang Jan 25, 2024
a34e5f6
Catch TypeError
hwpang Jan 25, 2024
d0ebc42
WIP
hwpang Jan 30, 2024
95b4fda
Add representation string
hwpang Jan 30, 2024
305e8ba
Sort bond atom to reduce redundancy
hwpang Jan 30, 2024
4aa54d6
Sort feature to enhance reproducibility for featurizing
hwpang Jan 30, 2024
a778411
Get constraints with new methods as constraint map no longer exists
hwpang Jan 30, 2024
29491fd
Remove the element components as we implement element constraints in …
hwpang Jan 30, 2024
8482786
Update test results
hwpang Jan 30, 2024
e902dee
Merge branch 'main' into isodesmic_2024
hwpang Apr 22, 2024
326d10b
Modify based on review comment
hwpang Jun 11, 2024
73dac7b
Merge branch 'isodesmic_2024' of https://github.com/hwpang/RMG-Py int…
hwpang Jun 11, 2024
6dc598d
Better way to initialize empty list
hwpang Jun 11, 2024
223dc4f
Improve code readability to get enumerated constraints
hwpang Jun 11, 2024
218dbad
Constraint cation/anion/neutral target to cation/anion/neutral refere…
hwpang Jun 11, 2024
a160da8
Add warning for easy debugging
hwpang Jun 11, 2024
68c9d5d
Switch to use scipy
hwpang Jun 11, 2024
2262cef
Merge branch 'main' into isodesmic_2024
hwpang Jun 11, 2024
c983c5e
Merge branch 'isodesmic_2024' of https://github.com/hwpang/RMG-Py int…
hwpang Jun 11, 2024
2d41364
Remove unused imports and correct obj fnc
hwpang Jun 11, 2024
dbb9177
Remove unused package, add version constraint to scipy
hwpang Jun 11, 2024
8d6f8e3
Remove options of solver
hwpang Jun 11, 2024
43d3900
Add comment to make test more readable
hwpang Jun 11, 2024
8fd72e6
Use keyword variable
hwpang Jun 11, 2024
80895c4
Add comment
hwpang Jun 11, 2024
3391abf
Add comment to test
hwpang Jun 11, 2024
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