A collection of Matt and David's commits from #2316 - #2491

Merged

rwest merged 24 commits into

ReactionMechanismGenerator:mainfrom

Jul 15, 2023

Commits on Jul 2, 2023

add functionality for constant species in Reactor classes

mjohnson541
authored and
rwest
committed
34ed5a3
For surface species calculate solvent correction from the saturated desorbed species

mjohnson541
authored and
rwest
committed
a6742e9
added `max_surface_bond_order` constraint

davidfarinajr
authored and
rwest
committed
49bb3c1
fix bug with max_surface_sites specification

mjohnson541
authored and
rwest
committed
7cee142
handle case when symbol is in all caps

mjohnson541
authored and
rwest
committed
5badbd1
make it possible to explicitly forbid molecules and groups in the input file

mjohnson541
authored and
rwest
committed
92fad47
fig adjacencyListGroup in input

mjohnson541
authored and
rwest
committed
54d9e72

Commits on Jul 14, 2023

Revert "make it possible to explicitly forbid molecules and groups in the input file"
rwest
committed
bd1d25d
add comment attribute to species and reactions in rms yaml file

mjohnson541
authored and
rwest
committed
20adbd1
when rule making is done on one processor don't use pool

mjohnson541
authored and
rwest
committed
4425ac5
add function for averaging kinetics

mjohnson541
authored and
rwest
committed
7d527a3
check reaction exists before checking coverage_dependence

mjohnson541
authored and
rwest
committed
23d88f2
Replace Asserts with ValueErrors
rwest
committed
0a6c456
Remove charge transfer types from average_kinetics (to be reverted)
rwest
committed
2180175
Unit test for average_kinetics method
rwest
committed
9609275
Add documentation (examples) for recently added species constraints.
rwest
committed
88adf99
Check species constraints in consistent order.
rwest
committed
f8fdf43
Unit test for maximumSurfaceBondOrder species constraint.
rwest
committed
f9991fe
Changing 'or or' to 'in set' checks.
rwest
committed
25ff548
Remove obsolete comments.
rwest
committed
409b39d
Update attribute name in a comment.
rwest
committed
6071531
Make check explicitly 'not None'.
rwest
committed
09a39e9
Comment an elegant alternative averaging scheme.
rwest
committed
4013707
Simplify the atomic symbol to number conversion.
rwest
committed
cfe970f