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Add release notes for v2.1.4
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documentation/source/users/rmg/releaseNotes.rst

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Release Notes
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RMG-Py Version 2.1.4
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====================
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Date: September 08, 2017
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- Accelerator tools:
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- Dynamics criterion provides another method to expand the mechanism by adding reactions to the core
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- Surface algorithm enables better control of species movement to the core when using the dynamics criterion
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- Multiple sets of model parameters can now be specified in a input file to allow different stages of model generation
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- A species number termination criterion can now be set to limit model size
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- Multiple items can now be added per iteration to speed up model construction
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- New ModelSettings and SimulatorSettings classes for storing input parameters
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- New features:
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- Kinetics libraries can now be automatically generated during RMG runs to be used as seeds for subsequent runs
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- Loading automatically generated seed mechanisms recreates the original template reaction objects to allow restarting runs from the seed mechanism
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- Carbene constraints can now be set in the species constraint block using maxSingletCarbenes and maxCarbeneRadicals
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- Chirality is now considered for determining symmetry numbers
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- Thermodynamic pruning has been added to allow removal of edge species with unfavorable free energy (beta)
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- Other changes:
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- RMG-Py exception classes have been consolidated in the rmgpy.exceptions module
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- Species labels will now inherit the label from a matched thermo library entry
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- Sensitivity analysis is now available for LiquidReactor
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- Fixes:
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- Fixed sensitivity analysis following changes to the simulate method
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- Add memory handling when generating collision matrix for pressure dependence
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- Improved error checking for MOPAC
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- Prevent infinite loops when retrieving thermo groups
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- Known issues:
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- Seed mechanisms cannot be loaded if the database settings are different from the original ones used to generate the seed
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RMG-database Version 2.1.4
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==========================
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Date: September 08, 2017
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- New kinetics families for propargyl recombination route to benzene:
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- Singlet_Carbene_Intra_Disproportionation
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- Intra_5_membered_conjugated_C=C_C=C_addition
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- Intra_Diels_alder_monocyclic
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- Concerted_Intra_Diels_alder_monocyclic_1,2_shift
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- Intra_2+2_cycloaddition_Cd
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- Cyclopentadiene_scission
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- 6_membered_central_C-C_shift
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- Renamed kinetics families:
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- Intra_Diels_Alder --> Intra_Retro_Diels_alder_bicyclic
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- H_shift_cyclopentadiene --> Intra_ene_reaction
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- Other additions:
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- Klippenstein_Glarborg2016 kinetics and thermo libraries
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- Group additivity values added for singlet carbenes, which are no longer forbidden
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RMG-Py Version 2.1.3
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====================
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Date: July 27, 2017

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