Code

Read ORCA coordinate sets#1808

Code

Merged

ghutchis merged 6 commits intoOpenChemistry:masterOpenChemistry/avogadrolibs:masterfrom ghutchis:add-orca-coord-setsghutchis/avogadrolibs:add-orca-coord-setsCopy head branch name to clipboardNov 22, 2024

+119-2

Commits

Commits on Nov 21, 2024

• Fix some minor bugs with vector support in the Variant class

  Show description for e0a8804
  ghutchis

  committed
  e0a8804

• Add support for reading energies in XYZ trajectories

  Show description for 125e7a8
  ghutchis

  committed
  125e7a8

• Initial support for reading coordinate sets from ORCA

  Show description for 4496561
  ghutchis

  committed
  4496561

Commits on Nov 22, 2024

• Add support for a variant from vector<double>

  Show description for 28f510b
  ghutchis

  committed
  28f510b

• Ensure energies for each frame is reserved

  Show description for 6aa00f3
  ghutchis

  committed
  6aa00f3

• Merge branch 'master' into add-orca-coord-sets

  Show description for dc25b47
  ghutchis

  authored
  dc25b47