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Commits on Sep 19, 2020

• 454

  gaosiquan123

  committed
  3203545

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Commits on May 15, 2020

• NWChem solvent keyword bugfix

  KristapsE

  committed
  c9145c9

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Commits on May 12, 2020

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

  KristapsE

  committed
  c227fd1

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

  KristapsE

  committed
  7f1e0bc

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

  KristapsE

  committed
  1418ae3

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Commits on May 9, 2020

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

  KristapsE

  committed
  b4bc928

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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 27, 2020

• Removed some no longer needed old NWChem code

  

  Kristaps Ermanis

  committed
  f21d788

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• Geometry optimisation fully implemented for NWChem

  

  Kristaps Ermanis

  committed
  069f6a8

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Commits on Jan 22, 2020

• Reintegrating NWChem geometry optimization, untested

  

  Kristaps Ermanis

  committed
  05b2143

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• Reintegrating NWChem geometry optimization, untested

  

  Kristaps Ermanis

  committed
  e5f4fa6

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• Simple MacroModel/NWChem NMR calc works

  

  Kristaps Ermanis

  committed
  05f9031

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Commits on Jan 15, 2020

• Some more work towards NWChem reintegration

  

  Kristaps Ermanis

  committed
  7f6496a

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Commits on Apr 15, 2019

• Migrated the remaining source files to Py3

  

  Kristaps Ermanis

  committed
  3c6d02d

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Commits on Sep 12, 2018

• Preliminary implementation of clustering analysis

  KristapsE

  committed
  e0f03cf

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Commits on Nov 26, 2016

• Modifications to allow running in Windows as well as Linux environment

  KristapsE

  committed
  3d4359b

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Commits on Nov 6, 2016

• Update

  KristapsE

  committed
  4f83e46

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Commits on Apr 6, 2016

• Explicit charge specification for Gaussian as a workaraound for a bug in Macromodel charge reading

  KristapsE

  committed
  ac80cf9

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Commits on Feb 17, 2016

• Explicit command line charge specification implemented for NWChem code. Helps when the script interprets molecular mechanics provided charge incorrectly.

  KristapsE

  committed
  edd9975

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Commits on Jan 14, 2016

• Updates to NWChem code, added basis set and functional selection and significant conformer printing

  KristapsE

  committed
  6fa30eb

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Commits on Jan 13, 2016

• Introduced Medivir DFT switch, merged the NWChem specific code

  KristapsE

  committed
  ca24a64

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Commits on Aug 27, 2015

• Initial commit of PyDP4 v0.4

  KristapsE

  committed
  c0f2fc0

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