Hi,
So:
(2) did not work with 2.3.1, neither did (3) - I got a not supported
argument.
(1) works with Eigen3.
Alright, thanks for helping out Noel and sorry for the poor email skills I
have - I was tired and in Japan. Now babel -L charges shows
eem
gasteiger
mmff94
none
qeq
qtpie
and I have some testing to do now.
Cheers
On Mon, Nov 12, 2012 at 10:42 AM, Noel O'Boyle <[email protected]> wrote:
> One of the following should work:
>
> (1) Try OB 2.3.2
> (2) Download Eigen2 yourself rather than use the one provided by Ubuntu.
> (3) Download Eigen3 (-DEIGEN3_INCLUDE_DIR=)
>
> - Noel
>
> On 9 November 2012 22:19, Casper Steinmann <[email protected]>
> wrote:
> > Hi,
> >
> > so babel -L charges does not list the alternative charges. I suspect
> this is
> > where I need to fix things first.
> >
> > however, in my 2.3.1 build dir, I write:
> >
> > cmake -DPYTHON_BINDINGS=ON ..
> >
> > and from the output that cmake makes it does say:
> >
> > -- Found Eigen2: /usr/include/eigen2 (Required is at least version
> "2.0.0")
> >
> > The last part of that message seems a bit disturbing, perhaps this is
> where
> > the problem is. I am on ubuntu 12.04.
> >
> > Thanks for helping out,
> >
> > Casper
> >
> >
> >
> > On Fri, Nov 9, 2012 at 6:29 PM, Noel O'Boyle <[email protected]>
> wrote:
> >>
> >> On 8 November 2012 22:40, Casper Steinmann <[email protected]>
> >> wrote:
> >> > Hi,
> >> >
> >> > The Open Babel API states that the QEq and QTPIE charge models are
> >> > supported
> >> > if Eigen is present.
> >> >
> >> > When compiling 2.3.1 with -DPYTHON_BINDINGS=ON and the cmake step
> tells
> >> > me
> >> > it has found Eigen2.
> >> >
> >> > if I request either of the above as my charges model using the python
> >> > (2.7)
> >> > bindings I get None in return.
> >>
> >> How do you do the request?
> >>
> >> Does obabel -L charges list qeq and qtpie? (It does for me)
> >>
> >> > If I use either mmff94 or gasteiger it works.
> >> > Is this a known issue? or do I have to specify additional flags during
> >> > the
> >> > cmake configuration (even though the manual says otherwise)?
> >> >
> >> > cheers,
> >> >
> >> > Casper
> >> >
> >> >
> >> >
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> >
> >
>
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