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Halogens kinetics #472

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e2fec0f
added F_Abstraction family with autogen tree
davidfarinajr Jul 13, 2021
566aa8f
added Cl_Abstraction family with autogen tree
davidfarinajr Jul 13, 2021
5ff0123
added Br_Abstraction family with autogen tree
davidfarinajr Jul 13, 2021
a0c9dd0
added XY_Addition_MulitpleBond with autogen tree
davidfarinajr Jul 13, 2021
7a72973
added 1,2_XY_interchange family
davidfarinajr Jul 13, 2021
ae97484
added Disproportionation-Y family with autogen tree
davidfarinajr Jul 13, 2021
b8900be
added halogen nodes to H_Abstraction family tree
davidfarinajr Apr 26, 2021
81658d0
added H_Abstraction training reactions with halogens
davidfarinajr Apr 26, 2021
799923c
added halogen nodes to Disproportionation family tree
davidfarinajr Apr 26, 2021
172a027
added Disproportionation training reactions with halogens
davidfarinajr Apr 26, 2021
86aeb9e
added halogen nodes to R_Addition_MultipleBond family tree
davidfarinajr Apr 26, 2021
d1a6332
Added R_Addition_MulitpleBond training reactions for halogens
davidfarinajr Apr 26, 2021
d4e9881
added halogen nodes to 1,2_Insertion_carbene family tree
davidfarinajr Apr 26, 2021
b42315b
added 1,2_Insertion_carbene halogen training reactions
davidfarinajr Apr 26, 2021
d226df0
added `Val7` to 1+2_Cycloaddition groups
davidfarinajr Apr 26, 2021
2f418fa
added `Val7` to 1,2-Birad_to_alkene groups
davidfarinajr Apr 26, 2021
1288022
added `Val7` to top of 1,2_Insertion_CO family tree
davidfarinajr Apr 26, 2021
24229ee
added training reactions for 1,2_insertion_CO
davidfarinajr Apr 26, 2021
17b0399
added halogen nodes to 1,3_Insertion_CO2
davidfarinajr Apr 26, 2021
647ab8e
added `Val7` to top of 1,3_Insertion_ROR
davidfarinajr Apr 26, 2021
7f4c121
added halogen nodes to Birad_R_Recombination
davidfarinajr Apr 26, 2021
9a5b69a
added Birad_R_Recombination training reactions
davidfarinajr Apr 26, 2021
8316d2b
added `Val7` to intra_H_migration reaction family
davidfarinajr Apr 26, 2021
02ee643
added intra_H_migration training reactions
davidfarinajr Apr 26, 2021
72436d5
added halogen nodes to Singlet_Carbene_Intra_Disproportionation react…
davidfarinajr Apr 26, 2021
db887e5
added a training reaction for Singlet_Carbene_Intra_Disproportionation
davidfarinajr Apr 26, 2021
0d042eb
added halogen nodes to CO_Disproportionation reaction family
davidfarinajr Apr 26, 2021
abc30fb
added CO_Disproportionation training reactions
davidfarinajr Apr 26, 2021
b5ce7fa
added halogen nodes to R_Recombination
davidfarinajr Apr 26, 2021
8442802
added R_Recombination training reactions
davidfarinajr Apr 26, 2021
baadd8b
added `Val7` to Intra_Dispropotionation groups
davidfarinajr Apr 26, 2021
b63b13b
added `Val7` to Intra_ene_reaction groups
davidfarinajr Apr 26, 2021
af78aea
added `Val7` to Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH groups
davidfarinajr Apr 26, 2021
4695a34
added `Val7` to Intra_RH_Add_Endocyclic groups
davidfarinajr Apr 26, 2021
afa93a6
added `Val7` to Intra_RH_Add_Exocyclic groups
davidfarinajr Apr 26, 2021
e0333aa
added `Val7` to R_Addition_COm groups
davidfarinajr Apr 26, 2021
a214058
added R_Addition_COm training reactions
davidfarinajr Apr 26, 2021
c616877
created `halogens` set in kinetics recommended families
davidfarinajr Apr 26, 2021
d4d17c9
added 2-BTP kinetic model from NIST
davidfarinajr Apr 26, 2021
d7ef15d
added DTU_mech_CH3Cl kinetic library
davidfarinajr Apr 26, 2021
1bf579a
Added NIST_Fluorine kinetic models
davidfarinajr Apr 26, 2021
c9d8f2f
added YF (HFO-1234yf) kinetic mech
davidfarinajr Apr 26, 2021
9171976
added 1,2_XY_interchange reaction family
davidfarinajr Apr 28, 2021
219414f
use `halogens_kinetics` py branch for testing
davidfarinajr May 19, 2021
a081402
added H abstraction training reaction
davidfarinajr Jun 28, 2021
bc3a0c3
Merge branch 'halogen_families' of https://github.com/ReactionMechani…
davidfarinajr Jul 15, 2021
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2 changes: 1 addition & 1 deletion .github/workflows/CI.yml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -8,7 +8,7 @@ jobs:
strategy:
max-parallel: 5
env: # update this if needed to match a pull request on the RMG-database
RMG_PY_BRANCH: master
RMG_PY_BRANCH: halogens_kinetics
defaults:
run:
shell: bash -l {0}
Expand Down
72 changes: 36 additions & 36 deletions input/kinetics/families/1+2_Cycloaddition/groups.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -59,8 +59,8 @@
group =
"""
1 *3 C u0 p1 {2,S} {3,S}
2 H u0 {1,S}
3 H u0 {1,S}
2 [H,Val7] u0 {1,S}
3 [H,Val7] u0 {1,S}
""",
kinetics = None,
)
Expand All @@ -72,10 +72,10 @@
"""
1 Cs u0 {2,S} {3,S} {4,S} {5,S}
2 *3 C u0 p1 {1,S} {6,S}
3 H u0 {1,S}
4 H u0 {1,S}
5 H u0 {1,S}
6 H u0 {2,S}
3 [H,Val7] u0 {1,S}
4 [H,Val7] u0 {1,S}
5 [H,Val7] u0 {1,S}
6 [H,Val7] u0 {2,S}
""",
kinetics = None,
)
Expand All @@ -87,7 +87,7 @@
"""
1 *3 C u0 p1 {2,S} {3,S}
2 Cb u0 {1,S} {4,B} {5,B}
3 H u0 {1,S}
3 [H,Val7] u0 {1,S}
4 Cb u0 {2,B} {6,B}
5 Cb u0 {2,B} {7,B}
6 Cb u0 {4,B} {8,B}
Expand All @@ -105,12 +105,12 @@
1 Cs u0 {3,S} {4,S} {5,S} {6,S}
2 Cs u0 {3,S} {7,S} {8,S} {9,S}
3 *3 C u0 p1 {1,S} {2,S}
4 H u0 {1,S}
5 H u0 {1,S}
6 H u0 {1,S}
7 H u0 {2,S}
8 H u0 {2,S}
9 H u0 {2,S}
4 [H,Val7] u0 {1,S}
5 [H,Val7] u0 {1,S}
6 [H,Val7] u0 {1,S}
7 [H,Val7] u0 {2,S}
8 [H,Val7] u0 {2,S}
9 [H,Val7] u0 {2,S}
""",
kinetics = None,
)
Expand Down Expand Up @@ -144,8 +144,8 @@
"""
1 *1 CO u0 {2,D} {3,S} {4,S}
2 *2 O u0 {1,D}
3 H u0 {1,S}
4 H u0 {1,S}
3 [H,Val7] u0 {1,S}
4 [H,Val7] u0 {1,S}
""",
kinetics = None,
)
Expand All @@ -157,7 +157,7 @@
"""
1 *1 CO u0 {2,D} {3,S} {4,S}
2 *2 O u0 {1,D}
3 H u0 {1,S}
3 [H,Val7] u0 {1,S}
4 [Cs,O] u0 {1,S}
""",
kinetics = None,
Expand All @@ -170,7 +170,7 @@
"""
1 *1 CO u0 {2,D} {3,S} {4,S}
2 *2 O u0 {1,D}
3 H u0 {1,S}
3 [H,Val7] u0 {1,S}
4 [Cd,Ct,Cb,CO] u0 {1,S}
""",
kinetics = None,
Expand Down Expand Up @@ -222,8 +222,8 @@
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S u0 {1,D}
3 H u0 {1,S}
4 H u0 {1,S}
3 [H,Val7] u0 {1,S}
4 [H,Val7] u0 {1,S}
""",
kinetics = None,
)
Expand All @@ -235,7 +235,7 @@
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S u0 {1,D}
3 H u0 {1,S}
3 [H,Val7] u0 {1,S}
4 [Cs,O,S] u0 {1,S}
""",
kinetics = None,
Expand All @@ -248,7 +248,7 @@
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S u0 {1,D}
3 H u0 {1,S}
3 [H,Val7] u0 {1,S}
4 [Cd,Ct,Cb,CO,CS] u0 {1,S}
""",
kinetics = None,
Expand Down Expand Up @@ -323,10 +323,10 @@
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
3 H u0 {1,S}
4 H u0 {1,S}
5 H u0 {2,S}
6 H u0 {2,S}
3 [H,Val7] u0 {1,S}
4 [H,Val7] u0 {1,S}
5 [H,Val7] u0 {2,S}
6 [H,Val7] u0 {2,S}
""",
kinetics = None,
)
Expand All @@ -338,9 +338,9 @@
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
3 H u0 {1,S}
4 H u0 {1,S}
5 H u0 {2,S}
3 [H,Val7] u0 {1,S}
4 [H,Val7] u0 {1,S}
5 [H,Val7] u0 {2,S}
6 R!H u0 {2,S}
""",
kinetics = None,
Expand All @@ -353,9 +353,9 @@
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
3 H u0 {1,S}
4 H u0 {1,S}
5 H u0 {2,S}
3 [H,Val7] u0 {1,S}
4 [H,Val7] u0 {1,S}
5 [H,Val7] u0 {2,S}
6 [Cs,O,S] u0 {2,S}
""",
kinetics = None,
Expand All @@ -368,9 +368,9 @@
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
3 H u0 {1,S}
4 H u0 {1,S}
5 H u0 {2,S}
3 [H,Val7] u0 {1,S}
4 [H,Val7] u0 {1,S}
5 [H,Val7] u0 {2,S}
6 [Cd,Ct,Cb,CO,CS] u0 {2,S}
""",
kinetics = None,
Expand All @@ -383,8 +383,8 @@
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
3 H u0 {1,S}
4 H u0 {1,S}
3 [H,Val7] u0 {1,S}
4 [H,Val7] u0 {1,S}
5 R!H u0 {2,S}
6 R!H u0 {2,S}
""",
Expand Down
56 changes: 28 additions & 28 deletions input/kinetics/families/1,2-Birad_to_alkene/groups.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -39,10 +39,10 @@
"""
1 *1 Cs u1 {2,S} {3,S} {4,S}
2 *2 Cs u1 {1,S} {5,S} {6,S}
3 H u0 {1,S}
4 H u0 {1,S}
5 H u0 {2,S}
6 H u0 {2,S}
3 [H,Val7] u0 {1,S}
4 [H,Val7] u0 {1,S}
5 [H,Val7] u0 {2,S}
6 [H,Val7] u0 {2,S}
""",
kinetics = None,
)
Expand All @@ -55,9 +55,9 @@
1 *1 Cs u1 {2,S} {3,S} {4,S}
2 *2 Cs u1 {1,S} {5,S} {6,S}
3 [Cs,O2s] u0 {1,S}
4 H u0 {1,S}
5 H u0 {2,S}
6 H u0 {2,S}
4 [H,Val7] u0 {1,S}
5 [H,Val7] u0 {2,S}
6 [H,Val7] u0 {2,S}
""",
kinetics = None,
)
Expand All @@ -78,8 +78,8 @@
2 *2 Cs u1 {1,S} {5,S} {6,S}
3 [Cs,O2s,S2s] u0 c0 {1,S}
4 [Cs,O2s,S2s] u0 c0 {1,S}
5 H u0 {2,S}
6 H u0 {2,S}
5 [H,Val7] u0 {2,S}
6 [H,Val7] u0 {2,S}
""",
kinetics = None,
)
Expand All @@ -92,9 +92,9 @@
1 *1 Cs u1 {2,S} {3,S} {4,S}
2 *2 Cs u1 {1,S} {5,S} {6,S}
3 [Cs,O2s,S2s] u0 c0 {1,S}
4 H u0 {1,S}
4 [H,Val7] u0 {1,S}
5 [Cs,O2s,S2s] u0 c0 {2,S}
6 H u0 {2,S}
6 [H,Val7] u0 {2,S}
""",
kinetics = None,
)
Expand All @@ -109,7 +109,7 @@
3 [Cs,O2s,S2s] u0 c0 {1,S}
4 [Cs,O2s,S2s] u0 c0 {1,S}
5 [Cs,O2s,S2s] u0 c0 {2,S}
6 H u0 {2,S}
6 [H,Val7] u0 {2,S}
""",
kinetics = None,
)
Expand Down Expand Up @@ -137,9 +137,9 @@
1 *1 Cs u1 {2,S} {3,S} {4,S}
2 *2 Cs u1 {1,S} {5,S} {6,S}
3 [Cd,Ct,Cb,CO,CS] u0 {1,S}
4 H u0 {1,S}
5 H u0 {2,S}
6 H u0 {2,S}
4 [H,Val7] u0 {1,S}
5 [H,Val7] u0 {2,S}
6 [H,Val7] u0 {2,S}
""",
kinetics = None,
)
Expand All @@ -160,8 +160,8 @@
2 *2 Cs u1 {1,S} {5,S} {6,S}
3 [Cd,Ct,Cb,CO,CS] u0 {1,S}
4 [Cd,Ct,Cb,CO,CS] u0 {1,S}
5 H u0 {2,S}
6 H u0 {2,S}
5 [H,Val7] u0 {2,S}
6 [H,Val7] u0 {2,S}
""",
kinetics = None,
)
Expand All @@ -174,9 +174,9 @@
1 *1 Cs u1 {2,S} {3,S} {4,S}
2 *2 Cs u1 {1,S} {5,S} {6,S}
3 [Cd,Ct,Cb,CO,CS] u0 {1,S}
4 H u0 {1,S}
4 [H,Val7] u0 {1,S}
5 [Cd,Ct,Cb,CO,CS] u0 {2,S}
6 H u0 {2,S}
6 [H,Val7] u0 {2,S}
""",
kinetics = None,
)
Expand All @@ -191,7 +191,7 @@
3 [Cd,Ct,Cb,CO,CS] u0 {1,S}
4 [Cd,Ct,Cb,CO,CS] u0 {1,S}
5 [Cd,Ct,Cb,CO,CS] u0 {2,S}
6 H u0 {2,S}
6 [H,Val7] u0 {2,S}
""",
kinetics = None,
)
Expand Down Expand Up @@ -227,8 +227,8 @@
2 *2 Cs u1 {1,S} {5,S} {6,S}
3 [Cd,Ct,Cb,CO,CS] u0 {1,S}
4 [Cs,O2s,S2s] u0 c0 {1,S}
5 H u0 {2,S}
6 H u0 {2,S}
5 [H,Val7] u0 {2,S}
6 [H,Val7] u0 {2,S}
""",
kinetics = None,
)
Expand All @@ -241,9 +241,9 @@
1 *1 Cs u1 {2,S} {3,S} {4,S}
2 *2 Cs u1 {1,S} {5,S} {6,S}
3 [Cd,Ct,Cb,CO,CS] u0 {1,S}
4 H u0 {1,S}
4 [H,Val7] u0 {1,S}
5 [Cs,O2s,S2s] u0 c0 {2,S}
6 H u0 {2,S}
6 [H,Val7] u0 {2,S}
""",
kinetics = None,
)
Expand All @@ -265,7 +265,7 @@
3 [Cd,Ct,Cb,CO,CS] u0 {1,S}
4 [Cd,Ct,Cb,CO,CS] u0 {1,S}
5 [Cs,O2s,S2s] u0 c0 {2,S}
6 H u0 {2,S}
6 [H,Val7] u0 {2,S}
""",
kinetics = None,
)
Expand All @@ -280,7 +280,7 @@
3 [Cd,Ct,Cb,CO,CS] u0 {1,S}
4 [Cs,O2s,S2s] u0 c0 {1,S}
5 [Cd,Ct,Cb,CO,CS] u0 {2,S}
6 H u0 {2,S}
6 [H,Val7] u0 {2,S}
""",
kinetics = None,
)
Expand All @@ -302,7 +302,7 @@
3 [Cs,O2s,S2s] u0 c0 {1,S}
4 [Cs,O2s,S2s] u0 c0 {1,S}
5 [Cd,Ct,Cb,CO,CS] u0 {2,S}
6 H u0 {2,S}
6 [H,Val7] u0 {2,S}
""",
kinetics = None,
)
Expand All @@ -317,7 +317,7 @@
3 [Cs,O2s,S2s] u0 c0 {1,S}
4 [Cd,Ct,Cb,CO,CS] u0 {1,S}
5 [Cs,O2s,S2s] u0 c0 {2,S}
6 H u0 {2,S}
6 [H,Val7] u0 {2,S}
""",
kinetics = None,
)
Expand Down
2 changes: 1 addition & 1 deletion input/kinetics/families/1,2_Insertion_CO/groups.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -67,7 +67,7 @@
group =
"""
1 *2 [H,Cs,Cd,Cb,Ct,CO,O,Sis,Sid,N,S] u0 {2,S}
2 *3 H u0 {1,S}
2 *3 [H,Val7] u0 {1,S}
""",
kinetics = None,
)
Expand Down
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