I see that Openbabel 3.0.0 has been released. Can I request that a windows conda package is added to the conda-forge channel in addition to the linux and mac packages available there?
Thanks, Asim On Wed, Oct 2, 2019 at 4:59 PM Asem Alenaizan <alenaiz...@gmail.com> wrote: > Excellent! This seems to work. > > A second point is that I still need to set BABEL_DATADIR to the correct > path when I use the conda package in Windows, unlike in Linux and Mac. This > is a minor issue but It would be convenient if users do not need to mess > with environment variables. > > > > Thanks for your help, > > Asim > > > > *From: *Noel O'Boyle <baoille...@gmail.com> > *Sent: *Wednesday, October 2, 2019 4:09 PM > *To: *Asem Alenaizan <alenaiz...@gmail.com> > *Cc: *Geoffrey Hutchison <geoff.hutchi...@gmail.com>; > openbabel-discuss@lists.sourceforge.net > *Subject: *Re: [Open Babel] Using Openbabel with a New Package > > > > It took me a little while to figure it out, but try adding the following > to your CMake file: > > add_definitions(-DUSING_DYNAMIC_LIBS) > > > > On Wed, 2 Oct 2019 at 12:34, Noel O'Boyle <baoille...@gmail.com> wrote: > > I will try and get some time to look at this. My only thought at the > moment is that the Windows build has its own babelconfig.h; I forget the > details at the moment, but you need to include that instead of the > 'default' one. > > > > - Noel > > > > On Sun, 29 Sep 2019 at 19:51, Asem Alenaizan <alenaiz...@gmail.com> wrote: > > It seems the problem is not related to the conda package. Even when I > compile openbabel myself and link to it, and compile my program with the > same compiler, I still fail to find the force field. Is there a reason that > this is the case? This is specific to windows. I did not find this issue > for Linux and Mac. > > > > Asim > > > > > > *From: *Asem Alenaizan <alenaiz...@gmail.com> > *Sent: *Friday, September 27, 2019 4:06 PM > *To: *Geoffrey Hutchison <geoff.hutchi...@gmail.com> > *Cc: *Noel O'Boyle <baoille...@gmail.com>; > openbabel-discuss@lists.sourceforge.net > *Subject: *RE: [Open Babel] Using Openbabel with a New Package > > > > Setting BABEL_LIBDIR does not fix the problem. > > > > Asim > > > > > > *From: *Geoffrey Hutchison <geoff.hutchi...@gmail.com> > *Sent: *Friday, September 27, 2019 3:09 PM > *To: *Asem Alenaizan <alenaiz...@gmail.com> > *Cc: *Noel O'Boyle <baoille...@gmail.com>; > openbabel-discuss@lists.sourceforge.net > *Subject: *Re: [Open Babel] Using Openbabel with a New Package > > > > The program can be compiled and linked correctly against openbabel, but I > cannot find the force field. > > > > Noel's question is whether you can use the standard command-line tools and > convert files: > > > > obabel -L forcefields > > obabel -:CCCC -omol --gen3d > > > > Finding the plugins is done using the BABEL_LIBDIR environment variable: > > https://openbabel.org/docs/dev/Installation/install.html > > > > Hope that helps, > > -Geoff > > > > > > >
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