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New obthermo tool with corresponding data #200

Merged
merged 16 commits into from Jul 29, 2015
Merged

New obthermo tool with corresponding data #200

merged 16 commits into from Jul 29, 2015

Commits on Jul 15, 2015

  1. New obthermo tool with correspoding data

    @dspoel
    dspoel committed Jul 15, 2015
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  2. add missing files

    @dspoel
    dspoel committed Jul 15, 2015
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  3. added include file and removed unused vars

    @dspoel
    dspoel committed Jul 15, 2015
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  4. moved functions outside openbabel namespace

    @dspoel
    dspoel committed Jul 15, 2015
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  5. made functions extern

    @dspoel
    dspoel committed Jul 15, 2015
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Commits on Jul 16, 2015

  1. separated variable to make compiler happy

    @dspoel
    dspoel committed Jul 16, 2015
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  2. removed std:: and reordered order of includes

    @dspoel
    dspoel committed Jul 16, 2015
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  3. splitted new functions out in separate C++ file data_utilities.cpp

    @dspoel
    dspoel committed Jul 16, 2015
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  4. splitted new functions out in separate C++ file data_utilities.cpp

    @dspoel
    dspoel committed Jul 16, 2015
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  5. Merge branch 'master' of https://github.com/dspoel/openbabel

    @dspoel
    dspoel committed Jul 16, 2015
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  6. added C indicator in header file

    @dspoel
    dspoel committed Jul 16, 2015
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Commits on Jul 23, 2015

  1. added C indicator in header file

    @dspoel
    dspoel committed Jul 23, 2015
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  2. Merge branch 'master' of https://github.com/dspoel/openbabel

    @dspoel
    dspoel committed Jul 23, 2015
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Commits on Jul 29, 2015

  1. Replace unit conversion utility function with constants. Still need i… 

    …t though for initialising heat of formation table, but replaced it with more efficient lookup. Add extract_thermochemistry to the public DLL API and namespace it in Open Babel.
    @baoilleach
    baoilleach committed Jul 29, 2015
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  2. Forgot to remove the now unused convenience function

    @baoilleach
    baoilleach committed Jul 29, 2015
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  3. Merge pull request #1 from baoilleach/my_obthermo 

    Tweaks to obthermo code
    @dspoel
    dspoel committed Jul 29, 2015
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