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ReactionMechanismGenerator / RMG-Py Public

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WIP: RMG-Electrocat#2000

Closed

davidfarinajr wants to merge 36 commits into

mainReactionMechanismGenerator/RMG-Py:mainfrom

electrocatReactionMechanismGenerator/RMG-Py:electrocatCopy head branch name to clipboard

Conversation Commits36 (36)Checks Files changed

Closed

WIP: RMG-Electrocat#2000
davidfarinajr wants to merge 36 commits into
mainfrom
electrocat

Commits

Commits on Jul 29, 2021

added Faraday's Constant `F`
davidfarinajr
committed
added Potential as `V` quantity
davidfarinajr
committed
added `H+` and `e` atomtypes, increment/decrement charge attributes
davidfarinajr
committed
added atomtype unit tests
davidfarinajr
committed
added `gain_charge` and `lose_charge` actions
davidfarinajr
committed
added `is_proton` and `is_electron` group methods
davidfarinajr
committed
added group unit tests
davidfarinajr
committed
added `is_electron` and `is_proton` methods to Atom and Mol
davidfarinajr
committed
added GAIN and LOSE CHARGE actions to Atoms
davidfarinajr
committed
added updated charge method and revised `update` Molecule method
davidfarinajr
committed
do not raise charge exception by default when creating molecule from adj list
davidfarinajr
committed
H -> H0 in find_h_bonds Molecule method
davidfarinajr
committed
try to generate_resonance_structures, and return a deep copy of the molecule if it fails
davidfarinajr
committed
added molecule.pxd declarations
davidfarinajr
committed
added Species `is_electron` and `is_proton` methods
davidfarinajr
committed
do not raise charge exception by default when creating species from adj list
davidfarinajr
committed
added `get_net_charge` method for Species
davidfarinajr
committed
do not forbid ions
davidfarinajr
committed
added `SurfaceChargeTransfer` and `SurfaceChargeTransferBEP` kinetic models
davidfarinajr
committed
added unit tests for SurfaceChargeTranser kinetic model
davidfarinajr
committed
added Molecule unit tests
davidfarinajr
committed
added `electrons` reaction attr and reaction methods for charge transfer reactions
davidfarinajr
committed
added reaction tests for charge transfer reactions
davidfarinajr
committed
adding charged species and electrons to family.py
davidfarinajr
committed
added family test for `Surface_Proton_Electron_Reduction_Alpha` family
davidfarinajr
committed
added support for loading `SurfaceChargeTransfer` kinetics from the database
davidfarinajr
committed
update charge before updating lone pairs for solvation `transform_lone_pairs` method
davidfarinajr
committed
making rules for SurfaceChargeTransfer training reactions
davidfarinajr
committed
added SurfaceChargeTransfer kinetics import
davidfarinajr
committed
added H+ and e to translator
davidfarinajr
committed
update_atomtypes -> update in translator.py
davidfarinajr
committed
added `SurfaceChargeTransfer` to yml
davidfarinajr
committed
added `ElectrodeReactor`
davidfarinajr
committed
added `ElectrodeReactor` to input.py
davidfarinajr
committed
adding `potential` and `ElectrodeReactor` to main.py and model.py
davidfarinajr
committed
used `electrocat` DB branch for testing
davidfarinajr
committed

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