Re: [Open Babel] Change in Turbomole output format

[Mathias W. <m....@un...>]

Chris Morley wrote:

> Sorry this messed you up. There was some discussion on OpenBabel-Devel 
> mailing list between 20 and 22 December 2005.

I missed that somehow. But changing output formats is something that 
affects the enduser.
So there should be a notice in the Release-notes and on the file-format 
page.
> It seems what is needed is an option to specify bohr or Angstroms on 
> reading and another on writing. If the default should be bohr as Mikael 
> Johansson says, the options could be -xa -aa to write and to read 
> Angstoms. Or is there a better way?
> I can make this small change if there is a consensus.

Something like that would be useful.

> I also notice that the "specification url" 
> http://www.cosmologic.de/turbomole.html is now incorrect and a 
> suggestion for its replacement would be welcome.

I'd suggest
http://www.cosmologic.de/QuantumChemistry/main_qChemistry.html

-- 
Mathias Weigt