|
4 | 4 | Release Notes |
5 | 5 | ************* |
6 | 6 |
|
| 7 | +RMG-Py Version 2.3.0 |
| 8 | +==================== |
| 9 | +Date: Dec 20, 2018 |
| 10 | + |
| 11 | +- Arkane (formerly CanTherm): |
| 12 | + - CanTherm had been renamed to Arkane (Automated Reaction Kinetics And Network Exploration) |
| 13 | + - New network exploration functionality using RMG-database |
| 14 | + - Support for all elements has been added for reading quantum output files |
| 15 | + - New supporting information output file with rotational constants and frequencies |
| 16 | + - Known thermo and kinetics can be provided in addition to quantum information |
| 17 | + - Improve general user experience and error handling |
| 18 | + |
| 19 | +- New machine learning thermo estimator |
| 20 | + - Estimate species thermochemistry using a graph convolutional neural network |
| 21 | + - Estimator trained on quantum calculations at B3LYP and CCSD(T)-F12 levels |
| 22 | + - Currently supports C/H/O/N, with an emphasis on cyclic molecules |
| 23 | + |
| 24 | +- Resonance: |
| 25 | + - New pathways added for lone-pair multiple-bond resonance, replacing |
| 26 | + two pathways which were more specific |
| 27 | + - New pathways added for aryne resonance |
| 28 | + - Aromatic resonance pathways simplified and refactored to use filtration |
| 29 | + - Kekule structures are now considered unreactive structures |
| 30 | + |
| 31 | +- Miscellaneous changes: |
| 32 | + - Isotope support added for reading and writing InChI strings |
| 33 | + - New branching algorithm for picking up feedback loops implemented (beta) |
| 34 | + - Global forbidden structure checking is now only done for core species for |
| 35 | + efficiency, which may lead to forbidden species existing in the edge |
| 36 | + - Minor improvements to symmetry algorithm to fix a few incorrect cases |
| 37 | + |
| 38 | +- Bug fixes: |
| 39 | + - Fixed issue where react flags were being reset when filterReactions was |
| 40 | + used with multiple reactors, resulting in no reactions generated |
| 41 | + - File paths for collision violators log changed to output directory |
| 42 | + - Fixed bug in local uncertainty introduced by ranged reactor changes |
| 43 | + - Fixed bug with diffusion limitation calculations for multi-molecular reactions |
| 44 | + - Various other minor fixes |
| 45 | + |
| 46 | +RMG-database Version 2.3.0 |
| 47 | +========================== |
| 48 | +Date: Dec 20, 2018 |
| 49 | + |
| 50 | +- Kinetics rules to training reactions |
| 51 | + - All kinetics rules have been converted into training reactions by converting |
| 52 | + each group to the smallest molecule that matches it |
| 53 | + - Training reactions are preferred over rules because they correspond to a |
| 54 | + specific reaction and are therefore easier to update |
| 55 | + - This conversion is in anticipation of upcoming changes to trees in kinetics families |
| 56 | + |
| 57 | +- Additions: |
| 58 | + - R_Addition_MultipleBond training reactions |
| 59 | + - intra_NO2_ONO_conversion training reactions |
| 60 | + - SABIC_aromatics thermo library (CBS-QB3, RRHO) |
| 61 | + - McGowan volumes for noble gases |
| 62 | + - More entries added to Lai_Hexylbenzene libraries |
| 63 | + - Architecture and weights for neural network thermo estimator |
| 64 | + |
| 65 | + |
7 | 66 | RMG-Py Version 2.2.1 |
8 | 67 | ==================== |
9 | 68 | Date July 23, 2018 |
|
0 commit comments