Bring the "for RMG" developments into main.#270

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rwest wants to merge 63 commits intomainfrom

Commits on Jul 29, 2024

Update how to cite in README.md
rwest
authored

Commits on Oct 22, 2024

Fixed processfluxes for interfaces
ssun30
committed

Commits on Feb 4, 2025

Merge pull request #266 from ReactionMechanismGenerator/fix_processfluxes
ssun30
authored
include electronchange in reaction reconstruction in phase

mjohnson541
authored and
ssun30
committed
add Marcus kinetics type and allow dGrxn dependence of kinetics

mjohnson541
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ssun30
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handle dGrxn and d dependence of reactions in interfaces and phase calculations

mjohnson541
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ssun30
committed
adapt Domains to dGrxn and d dependence of forward rate coefficient calculations

mjohnson541
authored and
ssun30
committed
add a Marcus reaction to the ORR.rms mechanism for testing

mjohnson541
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ssun30
committed
fix variable naminng

mjohnson541
authored and
ssun30
committed
Added reference potential to Arrheniusq
ssun30
committed
Fixed interfaces not setting phi correctly
ssun30
committed
Parser uses RMG if RDKit fails to get structure
ssun30
committed
Now runs CI upon pushing marcus_development
ssun30
committed
fix getKc call in ReactiveInternalInterface

mjohnson541
authored and
ssun30
committed
add phi and d to newer domains

mjohnson541
authored and
ssun30
committed
phase electron change fixes

mjohnson541
authored and
ssun30
committed
missing domain tweaks for phi/d

mjohnson541
authored and
ssun30
committed
fix FragmentBasedReactiveFilmGrowthInterfaceConstantT interface

mjohnson541
authored and
ssun30
committed
Added default values for wr/wp for Marcus Kinetics
ssun30
committed
Fixed array input format in ORR.rms
ssun30
committed
Changed variable naming in TestReactors
ssun30
committed
Fixed typos

mjohnson541
authored and
ssun30
committed
loosen solver tolerances for some tests
ssun30
committed

Commits on Feb 25, 2025

ignore automatically generated files

hwpang
authored and
JacksonBurns
committed
Add channels

hwpang
authored and
JacksonBurns
committed
Remove yml file as it's not used anymore, using CondaPkg to manage env

hwpang
authored and
JacksonBurns
committed
Switch to CondaPkg, PythonCall, PythonPlot

hwpang
authored and
JacksonBurns
committed
Remove unused dependency

hwpang
authored and
JacksonBurns
committed
Update version

hwpang
authored and
JacksonBurns
committed
bump to 1.10

hwpang
authored and
JacksonBurns
committed
No need to install env beforehand

hwpang
authored and
JacksonBurns
committed
Install with CondaPkg

hwpang
authored and
JacksonBurns
committed
Switch to 1.10 and no need to create env

hwpang
authored and
JacksonBurns
committed
export env path for CondaPkg

hwpang
authored and
JacksonBurns
committed
Update build to use CondaPkg

hwpang
authored and
JacksonBurns
committed
Update installation instruction

hwpang
authored and
JacksonBurns
committed
Use PythonPlot instead of PyPlot

hwpang
authored and
JacksonBurns
committed
Switch to PythonPlot

hwpang
authored and
JacksonBurns
committed
Switch parsing to PythonCall and PythonPlot

hwpang
authored and
JacksonBurns
committed
Switch plotting to pythonplot

hwpang
authored and
JacksonBurns
committed
Use PythonCall syntax in module

hwpang
authored and
JacksonBurns
committed
Don't set jacobian prototype if jacobian is not sparse

hwpang
authored and
JacksonBurns
committed
Switch to pythoncall syntax in test

hwpang
authored and
JacksonBurns
committed
Import necessary packages

hwpang
authored and
JacksonBurns
committed
Use SciMLSensitivity

hwpang
authored and
JacksonBurns
committed
Change rtol

hwpang
authored and
JacksonBurns
committed
Add propane mech test file

hwpang
authored and
JacksonBurns
committed
Use >= 3.9

hwpang
authored and
JacksonBurns
committed
keys(CondaPkg.current_packages()) doesn't actually show the packages that are only available locally

hwpang
authored and
JacksonBurns
committed
Should be molecule

hwpang
authored and
JacksonBurns
committed
skip unused line
JacksonBurns
committed

Commits on May 23, 2025

Commits on May 29, 2025

Merge pull request #268 from hwpang/fix_installation
JacksonBurns
authored