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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 2.1.6
8+ ====================
9+ Date: December 21, 2017
10+
11+ - Model resurrection:
12+ - Automatically attempts to save simulation after encountering a DASPK error
13+ - Adds species and reactions in order to modify model dynamics and fix the error
14+
15+ - New features:
16+ - Add functionality to read RCCSD(T)-F12 energies from MolPro log files
17+ - Add liquidReactor support to flux diagram generation
18+
19+ - Other changes:
20+ - Removed rmgpy.rmg.model.Species class and merged functionality into main rmgpy.species.Species class
21+ - Refactored parsing of RMG-generated kinetics comments from Chemkin files and fixed related issues
22+ - Refactored framework for generating reactions to reduce code duplication
23+ - Resonance methods renamed from generateResonanceIsomers to generate_resonance_structures across all modules
24+ - Raise CpInf to Cphigh for entropy calculations to prevent invalid results
25+
26+ - Fixes:
27+ - Update sensitivity analysis to use ModelSettings and SimulatorSettings classes introduced in v2.1.5
28+ - Fixed generate_reactions methods in KineticsDatabase to be directly usable again
29+ - Fixed issues with aromaticity perception and generation of aromatic resonance structures
30+
31+ RMG-database Version 2.1.6
32+ ==========================
33+ Date: December 21, 2017
34+
35+ - Additions:
36+ - New training reactions added for [NH2] related H_Abstractions
37+ - 14 new kinetics libraries related to aromatics formation (see RMG-database #222 for details)
38+
39+ - Other changes:
40+ - Removed some global forbidden groups which are no longer needed
41+ - Forbid CO and CS biradicals
42+ - Updated lone_electron_pair_bond family and removed from recommended list
43+
44+ - Fixes:
45+ - Fixed unit errors in some H_Abstraction and R_Addition_MultipleBond depositories
46+
47+
748RMG-Py Version 2.1.5
849====================
950Date: October 18, 2017
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