[ghemical-devel] OB-2.0 and Ghemical

[Tommi Hassinen]

On Mon, 10 Oct 2005, Geoffrey Hutchison wrote:

>
> On Oct 8, 2005, at 1:34 PM, Tommi Hassinen wrote:
>
>> I could wait so that the recent 64-bit OpenGL changes are tested. Also 
>> should we wait until the transition to OpenBabel-2 is ready?
>
> The Ghemical changes are pretty easy -- I can commit them to CVS right now. 
> But OpenBabel-2.0 hasn't been released yet (maybe sometime in November to be 
> sure we've fixed all reported bugs).

Ok. Perhaps two minor releases could be done so that in October the 
current (OB-1) version is released and in November-December the OB-2 one.

> I'm also wondering -- does libghemical care about Open Babel? Or should the 
> configure script for ghemical itself look for Open Babel instead?

Now the arrangement is that one have to specify in libghemical 
configuration whether mopac7, mpqc, or OpenBabel support is needed. These 
settings (include paths, libraries, macros etc) are then stored in the 
libghemical.pc pkg-config file which is later used when compiling the 
ghemical app.

I think this arrangement is a good one, except that the code that 
currently operates with OpenBabel is located at the ghemical app source 
tree. So the fileio.cpp and filetrans.* files should be moved in 
libghemical source tree. What do you think?

I think this change should be done before the October release.

Regards,

 	Tommi