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@jvalegre jvalegre released this 27 Jul 10:51
· 93 commits to master since this release
1.6.0
1163fe1
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Learn about vigilant mode.
  • CSEARCH uses multithreading to accelerate jobs
  • QDESP uses multithreading to accelerate jobs
  • QDESCP now accepts multi-SMILES columns in CSV files
  • CSEARCH now handles multiple metals without program interruption
  • Check for N@@ or N@ in SMILES to avoid RDKit issues
  • CSEARCH now performs conformational search only for unique SMILES to avoid redundant calculations
  • QDESCP now automatically obtains SMARTS patterns from input files if no patterns are provided
  • QDESCP now uses a single processor for xtb calculations to ensure reproducibility
  • Fixed bug in QCORR when analyzing TD-DFT, ONIOM and G4 calculations in Gaussian
  • CSEARCH is now compatible with mapped atoms
  • QPREP now warns if the level of theory is not defined in ORCA
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