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Add release notes for v2.1.7
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documentation/source/users/rmg/releaseNotes.rst

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Release Notes
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RMG-Py Version 2.1.7
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====================
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Date: February 12, 2018
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- Charged atom types:
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- Atom types now have a charge attribute to cover a wider range of species
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- New atom types added for nitrogen and sulfur groups
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- Carbon and oxygen atom types renamed following new valence based naming scheme
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- Ring perception:
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- Ring perception methods in the Graph class now use RingDecomposerLib
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- This includes the getSmallestSetOfSmallestRings methods and a newly added getRelevantCycles method
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- The set of relevant cycles is unique and generally more useful for chemical graphs
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- This also fixes inaccuracies with the original SSSR method
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- Other changes:
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- Automatically load reaction libraries when using a seed mechanism
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- Default kinetics estimator has been changed to rate rules instead of group additivity
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- Kinetics families can now be set to be irreversible
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- Model enlargement now occurs after each reactor simulation rather than after all of them
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- Updated bond additivity corrections for CBS-QB3 in Cantherm
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- Fixes:
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- Do not print SMILES when raising AtomTypeError to avoid further exceptions
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- Do not recalculate thermo if a species already has it
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- Fixes to parsing of family names in seed mechanisms
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RMG-database Version 2.1.7
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==========================
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Date: February 12, 2018
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- Charged atom types:
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- Update adjlists with new atom types across the entire database
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- Added sulfur groups to all relevant kinetics families
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- New thermo group additivity values for sulfur/oxygen species
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- Additions:
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- Benzene bonds can now react in in R_Addition_MultipleBond
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- Many new training reactions and groups added in R_Addition_MultipleBond
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- New Singlet_Val6_to_triplet kinetics family
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- New Sulfur GlarborgBozzelli kinetics and thermo libraries
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- New Sulfur GlarborgMarshall kinetics and thermo libraries
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- New Sulfur GlarborgH2S kinetics and thermo libraries
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- New Sulfur GlarborgNS kinetics and thermo libraries
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- New NOx and NOx/LowT kinetics libraries
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- New SOx kinetics library
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- New BurcatNS thermo library
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- New SOxNOx thermo library
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- New 2+2_cycloaddition_CS kinetics family
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- New Cyclic_Thioether_Formation kinetics family
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- New Lai_Hexylbenzene kinetics and thermo libraries
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- Changes:
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- 1,2-Birad_to_alkene family is now irreversible
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- OxygenSingTrip kinetics library removed (replaced by Singlet_Val6_to_triplet family)
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- Ozone is no longer forbidden
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- Fixes:
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- Corrected adjlist for phenyl radical in JetSurf2.0 and USC-Mech-ii
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- Some singlet thermo groups relocated from radical.py to group.py
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RMG-Py Version 2.1.6
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====================
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Date: December 21, 2017

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