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Commits on Jun 29, 2019

• Merge pull request #39 from janvc/master

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  Jan von Cosel

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Commits on Mar 25, 2019

• Added FindRPC and FindXdr

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  quizzmaster

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• Merge remote-tracking branch 'upstream/master'

  quizzmaster

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• Merge pull request #38 from timostrunk/master

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  quizzmaster

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• Merge remote-tracking branch 'upstream/master'

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Commits on Feb 2, 2018

• Merge remote-tracking branch 'upstream/master'

  

  Jan von Cosel

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Commits on Apr 24, 2017

• This commit fixes a few segmentation faults occuring with reading many PDB files found in the RCSB and especially with the TOP8000 conformer database.

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  Timo Strunk

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  Timo Strunk

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Commits on Nov 27, 2016

• added the Gaussian Formatted Checkpoint format

  

  Jan von Cosel

  committed
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Commits on Sep 22, 2016

• read structures from Gaussian log files

  

  Jan von Cosel

  committed
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Commits on Jan 23, 2016

• Merge pull request #36 from ktns/fix_out_of_range_loop

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  kylelutz

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• Fix an out of range loop

  ktns

  committed
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Commits on Jan 17, 2016

• Merge changes to the upstream branch

  

  Jan von Cosel

  committed
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Commits on Dec 29, 2015

• Merge pull request #34 from ktns/fix_boost_dependencies

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  kylelutz

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Commits on Dec 28, 2015

• Merge pull request #35 from ktns/workaround_for_moc

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  kylelutz

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Commits on Dec 27, 2015

• Fix boost dependencies

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  ktns

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• Workaround for moc and boost issue

  ktns

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Commits on Sep 28, 2014

• deactivated web build; transition to Qt5

  quizzmaster

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Commits on Sep 12, 2014

• Merge pull request #33 from janvc/master

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  kylelutz

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Commits on Sep 2, 2014

• made the format of output-xyz-files more pretty

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  Jan von Cosel

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Commits on Jul 11, 2014

• added missing boost component

  quizzmaster

  committed
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• added missing boost components

  quizzmaster

  committed
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Commits on Jun 15, 2014

• Fixed an error in Function CartesianCoordinates::weightedCenter

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  Jan von Cosel

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Commits on Nov 27, 2012

• Merge topic 'set-file-name-return-error' into master

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  Kyle Lutz

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Commits on Nov 17, 2012

• Merge topic 'fix-for-boost-without-chrono' into master

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  dlrdave

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• Only require Boost.Chrono if Boost version >= 1.50

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  kylelutz

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Commits on Nov 13, 2012

• Merge topic 'fix-dashboard-build-error' into master

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  dlrdave

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• Boost thread requires boost chrono on Windows

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  dlrdave

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Commits on Nov 6, 2012

• Change GenericFile::setFileName() to return bool

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  Kyle Lutz

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Commits on Jul 13, 2012

• Merge topic 'fix-uff-division-by-zero-error' into master

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  Kyle Lutz

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Commits on Jul 12, 2012

• Prevent division by zero in UffAngleBendCalculation

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  Kyle Lutz

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Commits on Jul 9, 2012

• Merge topic 'python-molecule-file-quick-write' into master

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  kylelutz

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• Merge topic 'improve-coordinate-predictor' into master

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  kylelutz

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Commits on Jul 3, 2012

• Add Python bindings for MoleculeFile::quickWrite()

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  kylelutz

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• Add Python bindings for the eliminateCloseContacts() method

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  kylelutz

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• Add CoordinatePredictor::eliminateCloseContacts() method

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  kylelutz

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