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TCutility v0.14.0
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@YHordijk YHordijk released this 23 Aug 21:32
· 81 commits to main since this release
v0.14.0
3398526
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What's Changed

  • Citation page-ranges now use the correct dash by @YHordijk in #260
  • Fixed an issue with wrongly named input file in ORCAJob call when not using temporary directories by @YHordijk in #267
  • Asterisk can now used as radical dots when formatting molecular formulas by @YHordijk in #262
  • Added the reflection operator and RMSD calculations including reflection by @YHordijk in #265
  • Added energy.orbint.correction by @ToriGijzen in #250
  • Added missing characters in report.character by @YHordijk in #282
  • Fixed an issue where the report.character module was not importable by @YHordijk in #285
  • Fixed an issue where reading ORCA calculations would crash the program by @YHordijk in #286
  • Python API for IRC concatenation by @SiebeLeDe in #274
  • Added dummy atom data to tcutility.data.atoms by @YHordijk in #292
  • Made improvements to the tcutility.geometry.Transform classes by @YHordijk in #296
  • Improvements related to DensfJob by @YHordijk in #297

Full Changelog: v0.13.3...v0.14.0

Contributors

YHordijk, SiebeLeDe, and ToriGijzen
Assets 2
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