v1.4.2

• Fixed an error that raised when using CSEARCH-CREST with organic molecules.
• Adding more information printed when running CSEARCH
• Updated README with citations from external programs
• Fixed a bug during filtering of xTB conformers in CMIN (using kcal/mol instead of Hartree
  in the filters now)
• Writing CSEARCH-CREST conformers in kcal/mol instead of Hartrees
• Templates are not active when using metals with different number of ligands
  (i.e. if complex_type='linear' and Cu2+/CuL2 are used simultaneously)
• Fixed squarepyramidal templates

v1.4.1

• 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

AQME 1.4.0

• Fixed a bug in the automated charge detector for metal complexes
• Adapted CREST workflows to work with metal templates
• Refactored utils and rearrange files to meet code analyzer standards
• The mol object that CREST uses as input now comes from the RDKit conformer generator (otherwise, metal templates aren't applied and stereochemistry information might be lost)

AQME 1.3.1

1. Workflows were updated
2. Small fixes in CREST when using constraints
3. Readme was updated
4. GoodVibes added in installation requirements

AQME 1.3.0

Publication version

AQME 1.2

This version improves how AQME reads PATHs from arguments to make the program more robust

AQME 1.1

Fixes pip install issue coming from older versions

AQME 1.0

First official version of AQME ready to generate publication-quality results

AQME 0.1

• Improved examples in jupyter notebooks
• Simpler code
• Ready for alpha testing

AQME 0.0

Initial version of AQME