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KristapsE

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Commits on Jul 14, 2020

• Small bugfix in NWChem code

  KristapsE

  committedJul 14, 2020
  b837805

• Local merge

  KristapsE

  committedJul 14, 2020
  dc84b81

• Small bugfix in NWChem code

  KristapsE

  committedJul 14, 2020
  8eb37bd

Commits on May 22, 2020

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

  KristapsE

  authoredMay 22, 2020
  15288d2

Commits on May 21, 2020

• Update README to reflect settings example file name change

  KristapsE

  committedMay 21, 2020
  db88539

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

  KristapsE

  authoredMay 21, 2020
  91ffc29

Commits on May 15, 2020

• NWChem solvent keyword bugfix

  KristapsE

  committedMay 15, 2020
  c9145c9

Commits on May 12, 2020

• GUI path bugfix

  KristapsE

  committedMay 12, 2020
  322a08f

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

  KristapsE

  committedMay 12, 2020
  c227fd1

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

  KristapsE

  committedMay 12, 2020
  7f1e0bc

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

  KristapsE

  committedMay 12, 2020
  1418ae3

• A quick fix for situation where MacroModel is not installed

  KristapsE

  committedMay 12, 2020
  a9c722b

• File copy bugfix

  KristapsE

  committedMay 12, 2020
  479791c

Commits on May 9, 2020

• README update about settings.cfg

  KristapsE

  committedMay 9, 2020
  72e6e31

• Config bugfix

  KristapsE

  committedMay 9, 2020
  044cbc4

• Few more config improvements

  KristapsE

  committedMay 9, 2020
  62bde73

• Config file reading into settings structure works

  KristapsE

  committedMay 9, 2020
  40b7ec2

• Settings file prototype added

  KristapsE

  committedMay 9, 2020
  203cbe6

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

  KristapsE

  committedMay 9, 2020
  b4bc928

Commits on May 8, 2020

• Fixed DP4 output path issue

  KristapsE

  committedMay 8, 2020
  c3a0875

Commits on May 7, 2020

• Fix the GUI computation folder issues

  KristapsE

  committedMay 7, 2020
  0e074b4

• Fix the layout error

  KristapsE

  committedMay 7, 2020
  b8d8702

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

  KristapsE

  committedMay 7, 2020
  9790077

Commits on May 2, 2020

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

  KristapsE

  authoredMay 2, 2020
  83dbd65

Commits on Apr 30, 2020

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

  KristapsE

  authoredApr 30, 2020
  6dc608b

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

  KristapsE

  authoredApr 30, 2020
  24ba2b4

Commits on Sep 12, 2018

• Preliminary implementation of clustering analysis

  KristapsE

  committedSep 12, 2018
  e0f03cf

Commits on Mar 21, 2018

• Few bits

  KristapsE

  committedMar 21, 2018
  d7c3493

Commits on Feb 1, 2018

• A few minor improvements

  KristapsE

  committedFeb 1, 2018
  091aca5

Commits on Jan 25, 2018

• Fixed time limit argument for ziggy jobs

  KristapsE

  committedJan 25, 2018
  6b65da5

Commits on Jan 18, 2018

• Provisionally implemented multicore job running on Darwin

  KristapsE

  committedJan 18, 2018
  2f55586

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

  KristapsE

  committedJan 18, 2018
  c211ff3

• Bug fixes for the temp geometry reading

  KristapsE

  committedJan 18, 2018
  76ca399

Commits on Jan 17, 2018

• Optimized geometries will be used if present for unfinished calculations

  KristapsE

  committedJan 17, 2018
  6c61409

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

  KristapsE

  committedJan 17, 2018
  192f7ee

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