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@jvalegre jvalegre released this 30 Oct 10:48
· 146 commits to master since this release
1.5.2
7d078d7
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  • Fixed bug for using constraints with large molecules in CREST (related to long atom lists
    in the .xcontrol.sample file that weren't compatible with subprocess.run())
  • Fixed bug when using squareplanar templates with ligands that bond with the metal centers
    with the same type of atom (but they are different ligands)
  • Added the 'Ir_squareplanar' geometry rule
  • Better print for command lines (more reproducible commands)
  • QDESCP adds an initial xTB optimization before the single-points (before, the descriptors
    were obtained from RDKit geometries, and they were pretty bad for metal complexes)
  • The aqme.py file now takes all the arguments from command lines with vars(args)
    without specifying the argument names explicitly in the code
  • Added the chk_path option to add PATH into chk lines
  • Added the xtb_opt option to optionally disable the initial xTB geometry optimization in QDESCP
  • Fixed a bug when an xTB calc failed, the whole QDESCP workflow stopped (now the specific
    conformer just gets ignored)
  • Fixed bug when GB or MB were not part of the mem argument in QPREP-ORCA
  • Added the qdescp_opt option for adjusting the convergence criteria of xTB in QDESCP
  • DBSTEP calcs are deactivated by default in QDESCP (activate them with --dbstep_calc)
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