Code

Separate parsers#33

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Merged

smcolby merged 30 commits intodeveloppnnl/isicle:developfrom separate-parserspnnl/isicle:separate-parsersCopy head branch name to clipboardJul 23, 2024

+581-969

Commits

Commits on Apr 12, 2024

• Separate NWChem "finish" and "parse" functionality

  smcolby

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  313875b

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• Improve NWChem parsing

  smcolby

  committed
  a2d065f

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Commits on Apr 15, 2024

• Merge branch 'master' into develop

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  07f14ea

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• Load geometry during finish call

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• Add charge/spin multiplicity params to ORCA, improve multiple geometry handling in NWChem

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Commits on Apr 19, 2024

• Return final geometry when parsing

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  committed
  b49c201

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• Begin overhaul of charge propagation

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  committed
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Commits on Apr 22, 2024

• Separate wrapper from result during return

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• Remove try/except blocks for geometry parsing

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• Remove attribute update from atom count method

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• Remove charge kwarg

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  committed
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• Improve finish method for XTB parser

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  committed
  1f3e63b

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Commits on Apr 23, 2024

• Remove extra blank line

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  committed
  6dc1c3a

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• Overhaul XTB parser

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  committed
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Commits on May 1, 2024

• Remove charge attribute in init

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  committed
  e2a8255

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• Decrease verbosity of if checks

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  2b99d74

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• Simplify return for XTB when only single geometry type present

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  44937f1

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• Improve edge case handling when finishing a run

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  f6d0c38

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• Fix bad attribute reference, return logic for XTB parser

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  ad395b1

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• Add missing import

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  c39a5b5

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• Fix parsing bugs for XTB

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  committed
  e4a6bd2

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• Remove charge as kwarg

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  committed
  2a539e8

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• Merge pull request #36 from pnnl/charge

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• Merge pull request #37 from pnnl/md-refactor

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• Merge branch 'develop' into separate-parsers

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  d159d99

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Commits on May 22, 2024

• Return dictionary of results instead of wrapper instance

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Commits on May 31, 2024

• Add todo

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Commits on Jul 12, 2024

• Add view method

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  committed
  5daec4a

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• Add conformers and rotamers to finish method

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  committed
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Commits on Jul 23, 2024

• Merge branch 'develop' into separate-parsers

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  authored
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