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4 | 4 | Release Notes |
5 | 5 | ************* |
6 | 6 |
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| 7 | +RMG-Py Version 2.1.7 |
| 8 | +==================== |
| 9 | +Date: February 12, 2018 |
| 10 | + |
| 11 | +- Charged atom types: |
| 12 | + - Atom types now have a charge attribute to cover a wider range of species |
| 13 | + - New atom types added for nitrogen and sulfur groups |
| 14 | + - Carbon and oxygen atom types renamed following new valence based naming scheme |
| 15 | + |
| 16 | +- Ring perception: |
| 17 | + - Ring perception methods in the Graph class now use RingDecomposerLib |
| 18 | + - This includes the getSmallestSetOfSmallestRings methods and a newly added getRelevantCycles method |
| 19 | + - The set of relevant cycles is unique and generally more useful for chemical graphs |
| 20 | + - This also fixes inaccuracies with the original SSSR method |
| 21 | + |
| 22 | +- Other changes: |
| 23 | + - Automatically load reaction libraries when using a seed mechanism |
| 24 | + - Default kinetics estimator has been changed to rate rules instead of group additivity |
| 25 | + - Kinetics families can now be set to be irreversible |
| 26 | + - Model enlargement now occurs after each reactor simulation rather than after all of them |
| 27 | + - Updated bond additivity corrections for CBS-QB3 in Cantherm |
| 28 | + |
| 29 | +- Fixes: |
| 30 | + - Do not print SMILES when raising AtomTypeError to avoid further exceptions |
| 31 | + - Do not recalculate thermo if a species already has it |
| 32 | + - Fixes to parsing of family names in seed mechanisms |
| 33 | + |
| 34 | + |
| 35 | +RMG-database Version 2.1.7 |
| 36 | +========================== |
| 37 | +Date: February 12, 2018 |
| 38 | + |
| 39 | +- Charged atom types: |
| 40 | + - Update adjlists with new atom types across the entire database |
| 41 | + - Added sulfur groups to all relevant kinetics families |
| 42 | + - New thermo group additivity values for sulfur/oxygen species |
| 43 | + |
| 44 | +- Additions: |
| 45 | + - Benzene bonds can now react in in R_Addition_MultipleBond |
| 46 | + - Many new training reactions and groups added in R_Addition_MultipleBond |
| 47 | + - New Singlet_Val6_to_triplet kinetics family |
| 48 | + - New Sulfur GlarborgBozzelli kinetics and thermo libraries |
| 49 | + - New Sulfur GlarborgMarshall kinetics and thermo libraries |
| 50 | + - New Sulfur GlarborgH2S kinetics and thermo libraries |
| 51 | + - New Sulfur GlarborgNS kinetics and thermo libraries |
| 52 | + - New NOx and NOx/LowT kinetics libraries |
| 53 | + - New SOx kinetics library |
| 54 | + - New BurcatNS thermo library |
| 55 | + - New SOxNOx thermo library |
| 56 | + - New 2+2_cycloaddition_CS kinetics family |
| 57 | + - New Cyclic_Thioether_Formation kinetics family |
| 58 | + - New Lai_Hexylbenzene kinetics and thermo libraries |
| 59 | + |
| 60 | +- Changes: |
| 61 | + - 1,2-Birad_to_alkene family is now irreversible |
| 62 | + - OxygenSingTrip kinetics library removed (replaced by Singlet_Val6_to_triplet family) |
| 63 | + - Ozone is no longer forbidden |
| 64 | + |
| 65 | +- Fixes: |
| 66 | + - Corrected adjlist for phenyl radical in JetSurf2.0 and USC-Mech-ii |
| 67 | + - Some singlet thermo groups relocated from radical.py to group.py |
| 68 | + |
| 69 | + |
7 | 70 | RMG-Py Version 2.1.6 |
8 | 71 | ==================== |
9 | 72 | Date: December 21, 2017 |
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