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Hk branch#187

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hklem wants to merge 32 commits intomasterjvalegre/aqme:masterfrom hk_branchjvalegre/aqme:hk_branchCopy head branch name to clipboard

+1,678,426-8

Commits

Commits on Sep 28, 2023

• Added --freeze option to qprep.

  

  Heidi Klem

  committed
  fb31e39

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Commits on Oct 2, 2023

• Added --freeze option to qprep

  

  Heidi Klem

  committed
  cbee963

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Commits on Oct 10, 2023

• removed unecessary print statement.

  

  Heidi Klem

  committed
  378d54a

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Commits on Jan 25, 2024

• fixed typo

  

  Heidi Klem

  committed
  ecaf9a3

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• No atom flags inlcuded if that argument is not defined

  

  Heidi Klem

  committed
  ab82753

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Commits on Jan 31, 2024

• added loop to parse for frozen flags and save cclib_data["metadata"]["frozen atoms"] array.

  

  Heidi Klem

  committed
  6b39eaf

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• changed key from "frozen atoms" to "frozenatoms"

  

  Heidi Klem

  committed
  bb8edfa

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• fixed frozen atom indexing

  

  Heidi Klem

  committed
  adf5011

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• added comment

  

  Heidi Klem

  committed
  c1d8faf

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• fixed bug in loop

  

  Heidi Klem

  committed
  f40a5e5

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• removed comment

  

  Heidi Klem

  committed
  b5b92a1

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Commits on Feb 1, 2024

• Incorporated cclib frozen atom parser if that version of cclib exists (PR has been submitted).

  

  Heidi Klem

  committed
  5554f33

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Commits on Feb 2, 2024

• Updated qprep

  

  Heidi Klem

  committed
  2292860

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• Removed old qprep

  

  Heidi Klem

  committed
  8b9f107

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• Removed .DS_Store files

  

  Heidi Klem

  committed
  97f06c9

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• Added frozen flag com generation tests

  

  Heidi Klem

  committed
  743d8ab

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• Fixed indexing bug for frozen flags parsed from cclib.

  

  Heidi Klem

  committed
  2834c09

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• enabled qprep to find frozen atom flags in gaussian log file

  

  Heidi Klem

  committed
  d60f151

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• updated test for freeze argument

  

  Heidi Klem

  committed
  ab0f20a

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• updated freeze argument test for log file input

  

  Heidi Klem

  committed
  fb19343

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• created test for frozen flags in successful and failed calcs

  

  Heidi Klem

  committed
  60c2fe6

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• added missing commas

  

  Heidi Klem

  committed
  5ac7cd2

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• fixed typo

  

  Heidi Klem

  committed
  03c9c31

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• testing

  

  Heidi Klem

  committed
  72aee59

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• added restore to qcorr test

  

  Heidi Klem

  committed
  663c246

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• restore after tests

  

  Heidi Klem

  committed
  b6a442b

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• copy test folders

  

  Heidi Klem

  committed
  4d60ce1

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• fixed some errors

  

  Heidi Klem

  committed
  6f59f9b

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• restore folder

  

  Heidi Klem

  committed
  b6f27c5

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• fixed

  

  Heidi Klem

  committed
  45f00ca

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• test

  

  Heidi Klem

  committed
  4c39bc7

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Commits on Feb 5, 2024

• added comments for something I think might cause issues.

  

  Heidi Klem

  committed
  c296d6a

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