Added little function to fix atom and residue numbering when residues are deleted or exchanged
appears to have fixed PDB and XYZ names. Tests seem to work
Fixed DCD name. Test work
Fixed XTC name. Test work
API BREAKAGE: Atom.Chain became a string (was a byte). In the 3 previous commits function names experienced the following substitutions: Pdb->PDB,Xyz->XYZ,Dcd->DCD and Xtx->XTC
added support for reading pdbs with more than many (I think more than 9999) residues. I am still not able to write those files
Added a function  to select subsequences capping the n- and c- terminal residues. It is not working yet
PM6-D3H4 is now the default MOPAC method
Fixed bug in PDBWrite and backbone cutting is working
Added and tested ECP support for the Turbomole module
starting the chemshell-qcmine interface
starting the chemshell-qcmine interface, try2 :-)
interface to chemshell-qcmine seems to be working, I have not managed proper tests yet. Minor fixes in TM interface
the backbone and lateral chains cutting functions tested in production
fixed bug with turbomole interface always using charge 0
generate the right z displacements, but the x and y are not well adjusted (the bond distances and angles should be constant)
several improvements, rewind on the puckering inclusion so I can merge with master. Puckering will get its own branch