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v1.4.1

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@jvalegre jvalegre released this 13 Dec 09:51
· 362 commits to master since this release
4ddcbf4
  • Changed the way xTB works in CMIN. Before, it worked through xtb-python, but in this
    version xtb is called through the xTB external command. This change speeds up the
    calculations and avoids problems for people that do not have xtb-python installed.
  • Fixed some bugs in the PATHs when using AQME through command lines
  • Updated information printed in QDESCP
  • Adding more error prints when no program or files are specified