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lines changed Original file line number Diff line number Diff line change 44Release Notes
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7+ RMG-Py Version 2.1.5
8+ ====================
9+ Date: October 18, 2017
10+
11+ - New bicyclic formula:
12+ - Estimates polycyclic corrections for unsaturated bicyclics by adjusting the correction for the saturated version
13+ - Can provide a decent estimate in many cases where there is not an exact match
14+
15+ - Other changes:
16+ - Refactored simulation algorithm to properly add multiple objects per iteration
17+ - Print equilibrium constant and reverse rate coefficient values when using Cantherm to calculate kinetics
18+ - Speed up degeneracy calculation by reducing unnecessary operations
19+
20+ - Fixes:
21+ - Loosen tolerance for bond order identification to account for floating point error
22+ - Fixed uncertainty analysis to allow floats as bond orders
23+ - Fixed some comment parsing issues in uncertainty analysis
24+ - Added product structure atom relabeling for families added in RMG-database v2.1.5
25+ - Fixed issue with automatic debugging of kinetics errors due to forbidden structures
26+
27+ RMG-database Version 2.1.5
28+ ==========================
29+ Date: October 18, 2017
30+
31+ - Additions:
32+ - New thermo groups added for species relevant in cyclopentadiene and natural gas pyrolysis
33+ - Added C2H4+O_Klipp2017 kinetics library
34+
35+ - Fixes:
36+ - Prevent charged carbenes from reacting in Singlet_Carbene_Intra_Disproportionation
37+ - Updated H_Abstraction rates in ethylamine library and corresponding training reactions
38+
39+
740RMG-Py Version 2.1.4
841====================
942Date: September 08, 2017
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