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Commits on May 22, 2020

• Merge pull request Goodman-lab#35 from boskovicgroup/fix-mmff-parsing

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Commits on May 21, 2020

• Update README to reflect settings example file name change

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• Merge pull request Goodman-lab#34 from boskovicgroup/settings-example

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Commits on May 15, 2020

• NWChem solvent keyword bugfix

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Commits on May 12, 2020

• GUI path bugfix

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• Improved error message when no NMR output files could be found

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• Improved error messages when geometries could not be read from DFT files

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• Improved error messages when geometries could not be read from DFT files

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• A quick fix for situation where MacroModel is not installed

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• File copy bugfix

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Commits on May 9, 2020

• README update about settings.cfg

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• Config bugfix

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• Few more config improvements

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• Config file reading into settings structure works

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• Settings file prototype added

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• Reworked external executable path code in preparation of config file feature

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Commits on May 8, 2020

• Fixed DP4 output path issue

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Commits on May 7, 2020

• Fix the GUI computation folder issues

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• Fix the layout error

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• Test data can now be analyzed without Gaussian or MacroModel installed

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Commits on May 2, 2020

• Merge pull request Goodman-lab#18 from boskovicgroup/clarify-commandline-output

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Commits on Apr 30, 2020

• Merge pull request Goodman-lab#15 from boskovicgroup/make-gui-executable

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• Merge pull request Goodman-lab#14 from boskovicgroup/fix-inchl-typo

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Commits on Sep 12, 2018

• Preliminary implementation of clustering analysis

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Commits on Mar 21, 2018

• Few bits

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Commits on Feb 1, 2018

• A few minor improvements

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Commits on Jan 25, 2018

• Fixed time limit argument for ziggy jobs

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Commits on Jan 18, 2018

• Provisionally implemented multicore job running on Darwin

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• Moved checkpoint files to scratch of Darwin, overall better folder management

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• Bug fixes for the temp geometry reading

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Commits on Jan 17, 2018

• Optimized geometries will be used if present for unfinished calculations

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• Changed running on darwin - opt jobs will no longer wait on each other to start NMR jobs

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Commits on Dec 4, 2017

• Added command logging

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Commits on Nov 29, 2017

• Changes to run jobs on the new Darwin cluster

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Commits on Nov 9, 2017

• Turned off convergence check when AssumeDFTDone switch is used

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