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Commits on Jun 7, 2012

• Added an empty pdepreactions.txt file to Methylformate reaction library.

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• Added an advisory note to kinetics libraries documentation.

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  rwest

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• Remove a couple of unnecessary comments.

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• More helpful error message when using a forbidden structure in a seed mechanism.

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• Don't check T and P range if not defined.

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Commits on Jun 1, 2012

• Better way of choosing direction to return k(T,P) values from FAME.

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  jwallen

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• Added handling of n < 0 to FAME inverse Laplace transform method.

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Commits on Mar 15, 2012

• Merge branch 'master'

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• Fixed bug in FAME inverse Laplace transform method for n > 0.

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Commits on Mar 8, 2012

• added tool for merging RMG dictionaries using Chemkin-MFC species mapping file for merge

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Commits on Mar 7, 2012

• Updated make.bat to include specfun.f90 in fame compilation.

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  shamelmerchant

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• Merge branch 'master' of github.com:GreenGroup/RMG-Java

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Commits on Feb 16, 2012

• tried to correct/clarify Gauche_Library comments

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  committed
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Commits on Feb 14, 2012

• Merge branch 'database'

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• Update to H-Abstraction rate rules to resolve conflict

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Commits on Feb 10, 2012

• Merge branch 'database'

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• Some more changes to the rate using corrected F12 energies for

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  ajalan

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• Rate rule updated with latest calculations using b3lyp/cbsb7 rotor potentials

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• Added reaction family for step 2 of Korcek sequence.

  

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• Added new reaction family for step 1 of Korcek sequence.

  

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• This commit updates rate rules for the following reactions:

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• Updated rates rules for R. + O2 = HO2 + alkene

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• This commit adds new rates for the R. + ROO-H = RH + ROO. reaction for

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Commits on Feb 8, 2012

• Merge branch 'master' of github.com:GreenGroup/RMG-Java

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Commits on Jan 13, 2012

• also delete the hold file before returning in non-typical return routes

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  gmagoon

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• use .hold files in QMfiles folder as locks to prevent other processes using the same directory from interfering

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Commits on Jan 10, 2012

• also check aromatic species for equivalence in equalsAsChemGraph even if one has resonance isomers and one doesn't

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• use the isAromatic variable in chemGraph

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• use the updated aromaticity list when going through and updating atoms

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Commits on Jan 9, 2012

• added debugging lines for issue #239

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Commits on Jan 7, 2012

• fixed rate coefficient checking utility so it will properly check PLOGs

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Commits on Jan 6, 2012

• CORRECTED units fix for PLOG Ea

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  gmagoon

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Commits on Jan 5, 2012

• units fixes for Ea in PLOG reactions

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  gmagoon

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Commits on Dec 20, 2011

• Added specfun.f90 to FAME for gamma function.

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  jwallen

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Commits on Dec 14, 2011

• updates to ThermoDataEstimator

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  gmagoon

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