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4 | 4 | Release Notes |
5 | 5 | ************* |
6 | 6 |
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| 7 | +RMG-Py Version 2.1.4 |
| 8 | +==================== |
| 9 | +Date: September 08, 2017 |
| 10 | + |
| 11 | +- Accelerator tools: |
| 12 | + - Dynamics criterion provides another method to expand the mechanism by adding reactions to the core |
| 13 | + - Surface algorithm enables better control of species movement to the core when using the dynamics criterion |
| 14 | + - Multiple sets of model parameters can now be specified in a input file to allow different stages of model generation |
| 15 | + - A species number termination criterion can now be set to limit model size |
| 16 | + - Multiple items can now be added per iteration to speed up model construction |
| 17 | + - New ModelSettings and SimulatorSettings classes for storing input parameters |
| 18 | + |
| 19 | +- New features: |
| 20 | + - Kinetics libraries can now be automatically generated during RMG runs to be used as seeds for subsequent runs |
| 21 | + - Loading automatically generated seed mechanisms recreates the original template reaction objects to allow restarting runs from the seed mechanism |
| 22 | + - Carbene constraints can now be set in the species constraint block using maxSingletCarbenes and maxCarbeneRadicals |
| 23 | + - Chirality is now considered for determining symmetry numbers |
| 24 | + - Thermodynamic pruning has been added to allow removal of edge species with unfavorable free energy (beta) |
| 25 | + |
| 26 | +- Other changes: |
| 27 | + - RMG-Py exception classes have been consolidated in the rmgpy.exceptions module |
| 28 | + - Species labels will now inherit the label from a matched thermo library entry |
| 29 | + - Sensitivity analysis is now available for LiquidReactor |
| 30 | + |
| 31 | +- Fixes: |
| 32 | + - Fixed sensitivity analysis following changes to the simulate method |
| 33 | + - Add memory handling when generating collision matrix for pressure dependence |
| 34 | + - Improved error checking for MOPAC |
| 35 | + - Prevent infinite loops when retrieving thermo groups |
| 36 | + |
| 37 | +- Known issues: |
| 38 | + - Seed mechanisms cannot be loaded if the database settings are different from the original ones used to generate the seed |
| 39 | + |
| 40 | +RMG-database Version 2.1.4 |
| 41 | +========================== |
| 42 | +Date: September 08, 2017 |
| 43 | + |
| 44 | +- New kinetics families for propargyl recombination route to benzene: |
| 45 | + - Singlet_Carbene_Intra_Disproportionation |
| 46 | + - Intra_5_membered_conjugated_C=C_C=C_addition |
| 47 | + - Intra_Diels_alder_monocyclic |
| 48 | + - Concerted_Intra_Diels_alder_monocyclic_1,2_shift |
| 49 | + - Intra_2+2_cycloaddition_Cd |
| 50 | + - Cyclopentadiene_scission |
| 51 | + - 6_membered_central_C-C_shift |
| 52 | + |
| 53 | +- Renamed kinetics families: |
| 54 | + - Intra_Diels_Alder --> Intra_Retro_Diels_alder_bicyclic |
| 55 | + - H_shift_cyclopentadiene --> Intra_ene_reaction |
| 56 | + |
| 57 | +- Other additions: |
| 58 | + - Klippenstein_Glarborg2016 kinetics and thermo libraries |
| 59 | + - Group additivity values added for singlet carbenes, which are no longer forbidden |
| 60 | + |
| 61 | + |
7 | 62 | RMG-Py Version 2.1.3 |
8 | 63 | ==================== |
9 | 64 | Date: July 27, 2017 |
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