[Python 3.9] Improve isodesmic and add element balance constraints - #2695

Merged

JacksonBurns merged 41 commits into

feat/resonance_scipyfrom

feat/isodesmic_scipy

Aug 5, 2024

Commits on Jul 24, 2024

Update year in license

hwpang
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JacksonBurns
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ca0091a
imports sorting by formatter

hwpang
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bd60215
Add improvements by @amarkpayne

hwpang
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d90e4fb
Add constraints for element balance

hwpang
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b78765f
Add pyutilib to catch ApplicationError

hwpang
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1b052aa
Formatting by formatter

hwpang
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a929f2c
Catch TypeError

hwpang
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57faf2f
WIP

hwpang
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6938a88
Modify based on review comment

hwpang
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bd7f2b5
Better way to initialize empty list

hwpang
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bbc0030
Improve code readability to get enumerated constraints

hwpang
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7fa4cf1
Constraint cation/anion/neutral target to cation/anion/neutral reference species

hwpang
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b28281d
Add warning for easy debugging

hwpang
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3544b2f
Switch to use scipy

hwpang
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24bf4e5
Remove unused imports and correct obj fnc

hwpang
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59e0cf1
Remove unused package, add version constraint to scipy

hwpang
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fd96df6
Remove options of solver

hwpang
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e75c15e
Add comment to make test more readable

hwpang
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46e930f
Use keyword variable

hwpang
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a61e34b
Add comment

hwpang
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05a7d49
Add comment to test

hwpang
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e3cc59e
remove lpsolve55 from environments, tests, functions, docstrings, & docs
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bb44414
convert helper function args to kwargs for partial to work, hide function
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d47a1f5
re-try running M1 macs on native hardware rather than x86 emulation
JacksonBurns
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54efa64
ugh, typo
JacksonBurns
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12f2968

Commits on Jul 25, 2024

pass constraints as a tuple
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5407567
fix return type for clar call
JacksonBurns
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baf260a
update return types in cython header
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db6e632
yet more incorrect return types
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91d74cd
use python warnings module instead of removed numpy warnings passthrough
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fb19d02
fix incorrect use of `getattr`
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f30b04a
add back the cclib version restriction
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ff4ef4e
allow empty return to be properly excepted
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28d2fbf
fix usage of `n` for iteration
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be69fb2
make dict_keys -> str conversion explicit so it will run
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5e7b266
re-limit the version of cantera to undo the API breaks
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551926d
incorrect placement of parens
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c1d6902

Commits on Jul 26, 2024

make tuple cast more explicit
JacksonBurns
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10e79c2

Commits on Aug 5, 2024

explicit cast of set to str
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46b9c92
remove disused pyomo components
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9092cd5
fix usage of warning
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4f8f268