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Commits on Jun 5, 2023

• Added separate calctype for interpolation.

  joegilkes

  committed
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Commits on Apr 13, 2023

• Adjusted GRP max force threshold.

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  joegilkes

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• Moved to using force-converged GRP in RunBreakdown

  joegilkes

  committed
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Commits on Apr 12, 2023

• Changed RunBreakdown to use regular GRP during opts.

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Commits on Mar 9, 2023

• Fixed issues with RunBreakdown and stripinactive.

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  joegilkes

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• Fixed bug in RunBreakdown between rxloop iterations.

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  joegilkes

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Commits on Feb 23, 2023

• Added forbidden move support to RunBreakdown

  joegilkes

  committed
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Commits on Feb 15, 2023

• Fixed handling of single-atom AbInitio calls.

  joegilkes

  committed
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Commits on Jan 30, 2023

• Updated RunBreakdown method for much greater efficiency.

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Commits on Jan 26, 2023

• Changed to work with higher NAMAX.

  joegilkes

  committed
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Commits on Jan 24, 2023

• Rewritten OptimiseStartingGeom to be more generic.

  joegilkes

  committed
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Commits on Oct 4, 2022

• Added initial optimisation to RunBreakdown()

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  joegilkes

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Commits on Jun 16, 2022

• Added valence check after opt for RunBreakdown

  joegilkes

  committed
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• Change decimal printout of xyz coords

  joegilkes

  committed
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• Fix ignoreinvalidgraphopt in GraphsToCoords_BD

  joegilkes

  committed
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Commits on May 6, 2022

• Added ignoreinvalidgraphopt option to breakdown

  joegilkes

  committed
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• Added error check for faulty xTB H2 calculations

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Commits on Apr 7, 2022

• Update README.md

  ScottHabershon

  authored
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Commits on Mar 18, 2022

• Merge pull request #2 from ScottHabershon/joegilkes-main

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• Fix missed commit to Makefile changes

  joegilkes

  committed
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• General cleanup and development of single-ended methods

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Commits on Mar 8, 2022

• Fixed IDPP for pathfinding

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  ScottHabershon

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Commits on Feb 21, 2022

• Merge branch 'main' of https://github.com/ScottHabershon/cde

  ScottHabershon

  committed
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• Updated, works with xtb

  ScottHabershon

  committed
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Commits on Oct 25, 2021

• Update README.md

  ScottHabershon

  authored
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• Initial commit

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  ScottHabershon

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• Initial commit

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