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Commits on May 9, 2020

• Config file implemented

  

  Kristaps Ermanis

  committed
  b5591aa

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• Few more config improvements

  KristapsE

  committed
  62bde73

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• Config file reading into settings structure works

  KristapsE

  committed
  40b7ec2

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• Settings file prototype added

  KristapsE

  committed
  203cbe6

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

  KristapsE

  committed
  b4bc928

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Commits on May 8, 2020

• adding qml ensemble code

  HowarthA

  committed
  f45343a

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Commits on May 7, 2020

• Fix the GUI computation folder issues

  KristapsE

  committed
  0e074b4

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Commits on May 2, 2020

• Clarify some status reporting messages on program launch.

  zjp

  committed
  1b52a55

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Commits on Apr 19, 2020

• Use platform independent code for path separator

  Show description for 53a3393
  

  Dario Cambié

  committed
  53a3393

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Commits on Feb 7, 2020

• Integration of tinker, update to readme file.

  HowarthA

  committed
  841e38d

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Commits on Feb 5, 2020

• updates to GUI, now supports interface with tinker, some bug fixes, change to pydp4 workflow to use 'a' setting for assignment only. Not fully tested on single molecules, would be worth running a c…

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  HowarthA

  committed
  27b373b

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Commits on Feb 4, 2020

• Minor tinker related updates

  

  Kristaps Ermanis

  committed
  51ed619

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• Tinker support added

  

  Kristaps Ermanis

  committed
  24eae0a

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• Running Tinker works, still need to implement reading output files

  

  Kristaps Ermanis

  committed
  7bf1914

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• Applying stashed changes

  

  Kristaps Ermanis

  committed
  e0a93a8

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Commits on Jan 29, 2020

• Merge remote-tracking branch 'origin/master'

  HowarthA

  committed
  228b222

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Commits on Jan 28, 2020

• Added code for running energy calculations with NWChem

  

  Kristaps Ermanis

  committed
  27a6373

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Commits on Jan 21, 2020

• marsden update

  HowarthA

  committed
  fc3b22c

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Commits on Jan 11, 2020

• sdf.sdf bugfixes and minor additions to README

  

  Kristaps Ermanis

  committed
  ced5fa6

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Commits on Jan 9, 2020

• big push of DP4-AI

  HowarthA

  committed
  c300bf0

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Commits on Oct 10, 2019

• Integrated automatic FID analysis

  HowarthA

  committed
  bdaec99

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• Fixed the --AssumeDFTDone bug, for real!

  

  Kristaps Ermanis

  committed
  d67d7ba

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• Removed hardcoded user for access to clusters. Now gets detected automatically.

  

  Kristaps Ermanis

  committed
  1a0a69f

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• Fixing --AssumeDFTDone bug

  

  Kristaps Ermanis

  committed
  dcff2bc

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Commits on Oct 9, 2019

• Properly implemented --AssumeDFTDone switch

  

  Kristaps Ermanis

  committed
  700673a

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• Integrated automatic FID analysis

  HowarthA

  committed
  c224341

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Commits on Aug 12, 2019

• Integrated automatic FID analysis

  HowarthA

  committed
  92b86d2

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Commits on Jul 4, 2019

• Added max DFT geometry optimization step command line argument

  

  Kristaps Ermanis

  committed
  e65f265

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• A few minor improvements

  

  Kristaps Ermanis

  committed
  90beef4

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Commits on Jun 20, 2019

• NMR shift calculation and experimental NMR description reading works

  

  Kristaps Ermanis

  committed
  c744c93

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Commits on Jun 19, 2019

• NMR analysis code rewrite in process

  

  Kristaps Ermanis

  committed
  e342826

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• Convergence checking and Ziggy queue checking added.

  

  Kristaps Ermanis

  committed
  eaebd05

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Commits on Jun 17, 2019

• Untested implementation of convergence check

  

  Kristaps Ermanis

  committed
  ad8bcd0

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• Running NMR calculation on CSD3 implemented in rewrite

  

  Kristaps Ermanis

  committed
  11f90e9

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Commits on Jun 11, 2019

• Using optimized geometries in further NMR and energy calculations implemented locally and on ziggy

  

  Kristaps Ermanis

  committed
  484f2f6

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