<commit_before>
**********************************
RMG News and Updates
**********************************

2010-MM-DD: RMG 3.2 Released!
==============================
RMG version 3.2 has been released. The new release includes a number of improvements and bug fixes, including the following:

Features:

- The :file:`RMG_Database` folder has been restructured more logically. (:ref:`PrimaryReactionLibrary <primaryreactionlibrary>` and :ref:`Seed Mechanism <seedmechanism>` specifications in condition files will need updating)

- More accurate thermodynamic quantities from PM3 calculations for cyclic species based on explicit 3D molecule geometries (provided the user has access to GAUSSIAN03 or MOPAC2009)

- New reaction model pruning option to reduce number of edge species and ease memory limitations.

- New non-negativity option for DASSL simulations. This offers a new way of dealing with NegativeConcentrationException cases.

- New reaction family, 1,2-Birad_to_alkene, for interconversion of alkene (triplet) biradicals and singlet alkenes

- It is possible to specify :ref:`forbidden structures <forbiddenstructures>` in the input file.

- Various error messages have been improved to give more helpful information to the user.

- Dictionary.txt will now be written at every iteration, rather than just the final iteration.

- RMG output file includes timestamp and code revision information.

Bug fixes and performance improvements:

- Refinements to values in the database based on literature review.

- Automatic escape from infinite loop.

- ***Fixed Gauss-Chebyshev points for Chebyshev interpolation***(someone who is more familiar with what was changed: please review and clarify the changes)***

- Addressed issues that could lead to trying to simulate and empty reaction model in pressure-dependent cases.

- Fixed IWORK/RWORK renaming on Linux platforms.

- Fixed bug producing unneccessary error message (when using AUTO option) suggesting that the ODE solver failed when an edge flux exceeds user-specified tolerances at t=0.

- Fixed DASPK issues, including variables.dat renaming for multiple reaction systems, ability to use constant concentration, reaction flux evaluation for Lindemann reactions, and sensitivity coefficient calculation.

- Improved robustness for "frankie".

- Changed ODE Solver input file writing to use BufferedWriter to ease memory usage issues when using AUTO with large reaction models.<commit_msg>updated "What's New" for 3.2<commit_after>
**********************************
RMG News and Updates
**********************************

2010-06-DD: RMG 3.2 Released!
==============================
RMG version 3.2 has been released. The new release includes a number of improvements and bug fixes, including the following:

Features:

- The :file:`RMG_Database` folder has been restructured more logically. (:ref:`PrimaryReactionLibrary <primaryreactionlibrary>` and :ref:`Seed Mechanism <seedmechanism>` specifications in condition files will need updating)

- More accurate thermodynamic quantities from PM3 calculations for cyclic species based on explicit 3D molecule geometries (provided the user has access to GAUSSIAN03 or MOPAC2009)

- Transport property estimation

- New Primary Reaction Library option for including reactions not  (old Primary Reaction Library has been renamed to Primary Kinetics Library)

- New reaction model pruning option to reduce number of edge species and ease memory limitations.

- New non-negativity option for DASSL simulations. This offers a new way of dealing with NegativeConcentrationException cases.

- New reaction family, 1,2-Birad_to_alkene, for interconversion of alkene (triplet) biradicals and singlet alkenes

- It is possible to specify :ref:`forbidden structures <forbiddenstructures>` in the input file.

- Various error messages have been improved to give more helpful information to the user.

- Dictionary.txt will now be written at every iteration, rather than just the final iteration.

- CHEMKIN input files from each iteration are saved to separate folders

- RMG output file includes timestamp and code revision information.

Bug fixes and performance improvements:

- Treatment of molecular oxygen has changed significantly, including support for both triplet ground state and singlet; oxygen should now be specified in biradical form rather than the O=O form used previously

- Various improvements to pressure-dependent network enlargement algorithm

- Fixed writing of reactions with Evans-Polanyi parameters to CHEMKIN input file

- Refinements to values in the database based on literature review.

- Automatic escape from infinite loop.

- ***Fixed Gauss-Chebyshev points for Chebyshev interpolation***(someone who is more familiar with what was changed: please review and clarify the changes)***

- Addressed issues that could lead to trying to simulate and empty reaction model in pressure-dependent cases.

- Fixed IWORK/RWORK renaming on Linux platforms.

- Fixed bug producing unneccessary error message (when using AUTO option) suggesting that the ODE solver failed when an edge flux exceeds user-specified tolerances at t=0.

- Fixed DASPK issues, including variables.dat renaming for multiple reaction systems, ability to use constant concentration, reaction flux evaluation for Lindemann reactions, and sensitivity coefficient calculation.

- Improved robustness for "frankie".

- Changed ODE Solver input file writing to use BufferedWriter to ease memory usage issues when using AUTO with large reaction models.
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