Aqme

- The files and input options are compatible with partial PATHs, full PATHs, and direct names
from command lines and Jupyter Notebooks
- The SUMM option was fixed in CSEARCH
- The files and input options now tolerate PATHs that contain directories with "." characters

- Suffix/prefix options work in CSEARCH, CMIN and QPREP
- Automatic recognition of metals with the auto_metal_atom option
- In QPREP, if qm_input starts with "p ", the Gaussian inputs starts with "p"
- CSEARCH-CREST updates the CREST outfile as the program calculates (not at the end only)

- When using a CSV as input, the user can specify charge and mult for each species by
using the charge/mult columns
- QCORR now detects duplicates including the successful calculations from previous runs
- Fixed an error in full_check from QCORR when using genecp
- Admits lists in command lines specified as ["X"], "[X]" and '["X"]'

- Return metal into RDKit mol object when using the metal_atoms option with CSEARCH-CREST
- Doubles bonds do not add extra charges in metal complexes when using the automated charge calculation from SMILES
- Deprotonated SiR3 groups add -1 charge to metal complexes when using the automated charge calculation from SMILES

- 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

- 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