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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 2.1.8
8+ ====================
9+ Date: March 22, 2018
10+
11+ - New features:
12+ - Chlorine and iodine atom types have been added, bringing support for these elements to RMG-database
13+ - Forbidden structures now support Molecule and Species definitions in addition to Group definitions
14+
15+ - Changes:
16+ - Reaction pair generation will now fall back to generic method instead of raising an exception
17+ - Removed sensitivity.py script since it was effectively a duplicate of simulate.py
18+ - Thermo jobs in Cantherm now output a species dictionary
19+ - Fitted atom energy corrections added for B3LYP/6-31g**
20+ - Initial framework added for hydrogen bonding
21+ - Renamed molepro module and associated classes to molpro (MolPro) to match actual spelling of the program
22+ - Chemkin module is now cythonized to improve performance
23+
24+ - Fixes:
25+ - Allow delocalization of triradicals to prevent hysteresis in resonance structure generation
26+ - Fix reaction comment parsing issue with uncertainty analysis
27+ - Fix numerical issue causing a number of pressure dependent RMG jobs to crash
28+ - Template reactions from seed mechanisms are now loaded as library reactions if the original family is not loaded
29+ - Fix issues with degeneracy calculation for identical reactants
30+
31+ RMG-database Version 2.1.8
32+ ==========================
33+ Date: March 22, 2018
34+
35+ - Changes:
36+ - Corrected name of JetSurf2.0 kinetics and thermo libraries to JetSurf1.0
37+ - Added actual JetSurf2.0 kinetics and thermo libraries
38+ - Updated thermo groups for near-aromatic radicals, including radical and polycyclic corrections
39+
40+
741RMG-Py Version 2.1.7
842====================
943Date: February 12, 2018
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