Activity for Chris Morley
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Chris Morley committed [r1420]
Update Windows Installer
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Update Windows installer script
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Windows installer script
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Error message to log file and console. Schema update.
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Update schema
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Display measured/calculated plots in Firefox output when using rawData fitting. Rewrite the input data in Mesmer if it uses scientific notation, because this cannot be handed in the XSLT producing the Firefox output.
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Rename Debug exe as MesmerD.exe and output to the same folder as for Release.
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Update project files to reflect name change from SimpleRRKM.cpp to RRKM.cpp
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Ensure DerivedFrom variables are updated when a Range variable is incremented
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In specifying a derived variable, make "addAnd" an alternative for the attribute "addand".
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Rename SimpleRRKM XML keyword to RRKM.cpp
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Modified QA bat file to improve info presented to user; minor baseline update; remove a MPI message.
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Add optional installation of Microsoft MPI to Windows installer.
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Forgotten ChangeLog for last commit
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Minor additions to schema and to plugin descriptions.
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Schema updates
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Update XML schema for FourierGrid1D
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Update schema for ZhuNakamuraCrossingCoeff, etc.
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Output vibrational frequencies to XML and log f...
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Update of schema to include DefinedDensityOfSta...
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Restrict output to the console to the Root proc...
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Call sqrt() explicitly in the default namespace...
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Add a version of Eigen::NumTraits for dd_real a...
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Windows Installer mods
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Put two qd config files under SVN control in Wi...
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Give all plugins a Clone() method, allowing the...
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Make units in output of Errorpropagation respon...
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Add Firefox output from Error Propagation
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Provide "me:covariance" as an alternative name ...
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Minor schema-friendly mods to example files and...
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Small extension to Rdouble; distribution files ...
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Small mod to project files to avoid warnings.
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Parsing corrections
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Extend calcMethod-specific model parameters.
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Output Cp data from ThermodynamicData and forma...
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With all Visual Studio versions 2-digit exponen...
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Updating derivedFrom ZPE's: files missing from ...
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Ensure derivedFrom ZPE's are updated for the Fi...
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Allow a reaction's reactants to specify zero en...
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Illustrate ThermodynamicTable setting its own m...
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Modified virtual DoesOwnParsing() for UnitTests
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Analytic and cell versions in ThermodynamicTabl...
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More mods for input of experimental time series...
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Revision of XML file for experimental time seri...
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Preliminary work on analysing experimental time...
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Correct ThermodynamicTable output H(T) to what ...
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Correct use of the internal units rather than t...
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Check there are sufficient temperature points t...
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PDF versions of Robin's tutorials to be used in...
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Add missing files in Windows V12 build; improve...
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Add a DeltaEDown parameter; update installer sc...
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Correct Firefox output from Sensitivity Analysis.
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Modified XML names in SensitivityAnalysis for c...
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More corrections for energy convention conversion.
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Further corrections around energy convention code
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Separate debug mesmer.exe in Windows VC12 build.
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Modify handling of energy conventions
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Unsaved Changelog
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Correct bug affecting i-propyl examples. Improv...
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Extended thermodynamics output, NASA polynomial...
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Try again to remove Django files
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Remove Apache files
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Remove Django files
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Remove external software for GUI
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Temporary addition of external software for GUI
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Add Mesmer GUI files(Mesmer-specific files only)
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Commit previously missed gDensityOfStates.h
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Put MolecularComponents into separate files. De...
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Do not require sink products to have a ZPE, etc.
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Comment out repeated definitions of CollisionOp...
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Add XML output for me:canonicalRateList
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Add chemical structure pictures to Firefox view...
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Update tutorial for constructing data file from...
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Small update to schema.
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Allow excessReactantConc on PTs as well as on P...
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When O=c1ccnc(=O)n1O is used as SMARTS (as with the commandline -s option) it matches...
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Option to specify excess reactant concentration...
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Add QA baseline directory string for LINUX64 to...
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Optionally do Chebyshev fitting for all bath ga...
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Output hindered rotor debug structures also as ...
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Allow extra control blocks have their own condi...
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Tidy AcetylPrior and move it from MesmerQA to e...
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Accept both "UseSineTerms" and "useSineTerms" i...
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Allow multiple control blocks for sequential tasks
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Add ConditionsManager class
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Minor mods around the parsing of <me:ExcessReac...
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Rationalize parsing of data for PriorDistributi...
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Extension of PTPair to make it less verbose
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Fix for ExponentialDown T exponent not being pr...
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Update of Windows Installer script. Minor addit...
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Delete old QA and example files
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Additions to the schema and update of in-code d...
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Update schema for precision option in Analytica...
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AnalyticalRepresentation: correct bimolecular r...
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Enable ctest output during fitting by using -w5...
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