David Farina Jr

added test for Tmin Tmax in kinetics data

2

### Motivation or Problem Kinetics data should have Tmin and Tmax, but the tests do not check for it. See https://github.com/ReactionMechanismGenerator/RMG-database/issues/573 ### Description of Changes Added a test to check...

ArrheniusBM fitting procedure

1

### Motivation or Problem - ArrBM does not properly handle case when E0 < 0 - ArrBM does not fit to single reaction where `dHrxn > 4 * w0/10` or...

Sticking coefficient greater than 1 due to reaction degeneracy

1

### Bug Description Multiply by reaction path degeneracy greater than 1 may create sticking coefficients greater than 1. Example with NO2: ### Expected Behavior Sticking coefficient should be between 0...

Adding halogens kinetics (twin with DB)

4

This PR is a simultaneous with https://github.com/ReactionMechanismGenerator/RMG-database/pull/515 It adds a commit to swap labels for halogen abstraction reactions since these families are their own reverse (similar to h abstraction). It...

Invalid k(E) at high T for BM rate rule estimate

1

@ChrisBNEU and I are testing my halogens pdep PR with the [1,3-hexadiene pyrolysis](http://reactionmechanismgenerator.github.io/RMG-Py/users/rmg/examples.html#hexadiene-pyrolysis) example (without mopac). RMG is crashing on main branch with this error ``` Warning: For path reaction...

Surface auto tree gen support with metal attrs

6

### Motivation or Problem Adding auto tree gen support for Surface families and improving kinetics estimates based on metal attrs. ### Description of Changes - modified `get_bde` method to get...

### Motivation or Problem When loading and saving the database, the entries are automatically re-ordered and re-indexed using the `get_entries_to_save` function. While it is nice to have this option, sometimes...

WIP: RMG-Electrocat

34

This is a WIP PR for RMG-electrocat. The current goals of this PR are: 1) enable RMG to process charged species 2) add electrons - as Element/Atom/Molecule/Species or perhaps separate...

Add training reactions from library

6

### Motivation or Problem I was working on a script to add training reactions from a library, then I found this awesome python notebook that already does this :). This...

Training reactions constraints

4

This PR added a `constraints` param to the `add_rules_from_training` method so that the user can use certain criteria to pick and choose which training reactions to include (and exclude) when...