Issues

• QDESCP: Error due to mixing of list and float:

  jvalegre/aqme#226 · Filter by author SHAE0 opened on Sep 17, 2025
  2

• QDESCP Pyramidalization alpha missing

  enhancement
  jvalegre/aqme#217 · Filter by author akalikadien opened on Dec 17, 2024
  

• QPREP_data.dat file overwriting

  jvalegre/aqme#192 · Filter by author hklem opened on Apr 12, 2024

• QCORR improvement- ignoring spurious input

  jvalegre/aqme#189 · Filter by author hklem opened on Feb 13, 2024

• Testing improvement

  jvalegre/aqme#186 · Filter by author hklem opened on Jan 26, 2024

• Multiscale calculation functionality

  jvalegre/aqme#184 · Filter by author hklem opened on Jan 25, 2024

• Canonical SMILES in CSEARCH and QDESCP

  jvalegre/aqme#177 · Filter by author ddgunizar opened on Oct 10, 2023

• Creating .sh for HPC submission of ORCA jobs

  jvalegre/aqme#162 · Filter by author nholub opened on Jun 14, 2023
  8

  

• CSEARCH program=crest without xTB preopt

  jvalegre/aqme#150 · Filter by author hklem opened on May 25, 2023

• CSEARCH- censo and cregen functionality

  jvalegre/aqme#149 · Filter by author hklem opened on May 25, 2023

• QCORR - Don't remove OPT for converged calcs in no_freq for TSs

  jvalegre/aqme#142 · Filter by author jvalegre opened on Mar 23, 2023

• QDESC NMR and JSON files

  jvalegre/aqme#140 · Filter by author hklem opened on Mar 23, 2023
  1

• Suggestion not issue

  jvalegre/aqme#96 · Filter by author hklem opened on Oct 28, 2022
  1

• include constraints and ghost atoms from Gaussian output files in the new com files

  jvalegre/aqme#22 · Filter by author jvalegre opened on Nov 29, 2021