Hi,
On Wed, Jan 08, 2020 at 02:18:13PM +, Noel O'Boyle wrote:
> If you delete all of the plugins you don't want, this will speed things up
> for you.
That might not be possible for users that got OpenBabel installed by
their admins though.
Michael
_
Hi,
On Fri, Apr 20, 2018 at 11:11:55AM -0400, Geoffrey Hutchison wrote:
> It's been about 18 months since the release of 2.4.1. While there's a
> lot of progress (thanks mostly to Noel) for 3.0 at the end of the
> summer, I'd like to push for a 2.4.2 release ASAP.
Is this still in the works?
>
Hi,
On Thu, Oct 06, 2016 at 11:29:46AM +0100, Noel O'Boyle wrote:
> New InChI just released.
[...]
> Subject: InChI Software version 1.05
So it's an old thread but I tried to look for prior discussion of this
and could not find it off-hand.
Recently license concern were brought up in Debian:
h
Hi
On Mon, Oct 10, 2016 at 12:04:44PM -0400, Geoffrey Hutchison wrote:
> I have tagged 2.4.1 on GitHub and am currently looking at packing the
> source. At the moment, I can't see if/how I can change the
> GitHub-provided source code to versions that include the scripting
> bindings.
Not sure I u
Hi,
On Sun, May 22, 2016 at 10:00:30PM +0100, Noel O'Boyle wrote:
> To help with getting the release together, I've run the ABI compliance
> checker on the current dev code versus 2.3.2.
>
> The result is available at:
> http://baoilleach.webfactional.com/site_media/ob_api_check/compat_report_210
On Tue, Apr 28, 2015 at 12:05:59AM +0900, Nana Sakisaka wrote:
> So I think it comes to a decision whether (1) you take a modern C++ impl
> and drop support for SWIG, or,
> (2) OpenBabel will oficially not support modern C++ features since it's
> gonna break the community.
Not that it counts for m
Hi,
On Wed, Oct 16, 2013 at 06:39:50PM +0200, fulvio ciriaco wrote:
> there is a bug in nwchem output parsing of geometry.
> In nwchem the geometry is composed of lines
> tag q x y z
> where tag may or may not share anything with the chemical
> symbol.
>From my reading, it is always related t
On Wed, May 30, 2012 at 10:27:14PM -0400, Geoff Hutchison wrote:
> > The one I am not quite certain about what it does is obspectrophore - it
> > seems to have no manpage, the -help output is not very helpful and a
> > wiki page on http://openbabel.org/wiki/Guides (Command-Line Programs)
> > does n
Hi,
I was updating the openbabel description for the Debian package and
added a couple of tools we added since last time.
The one I am not quite certain about what it does is obspectrophore - it
seems to have no manpage, the -help output is not very helpful and a
wiki page on http://openbabel.org
Hi,
On Tue, Sep 13, 2011 at 01:50:47PM -0400, Geoffrey Hutchison wrote:
> OK, I think it's more than overdue to release 2.3.1. We have a *lot*
> of improvements in this release and it's time to get it out the door
> and start in on other things
Hrm, is 2.3.1 going to be released from the openbab
Hi
quite a few Debian architectures have failing tests for openbabel-2.3.0,
namely arm, ia64, powerpc and s/390 (as well as the i386/amd64 ports of
kFreeBSD). For a summary, see here:
https://buildd.debian.org/status/package.php?p=openbabel
These are the failing tests, if somebody is interested:
Hi,
On Wed, Jan 05, 2011 at 10:14:08AM -0600, Bollinger, John C wrote:
> Per baoilleach's suggestion, I am responding to the OpenBabel dev list
> to request further discussion of Bug #3151502.
For the record, in the end I just ran setup.py manually for the Debian
package buildings process, becaus
On Sun, Oct 31, 2010 at 10:30:34PM -0400, Geoffrey Hutchison wrote:
> On Oct 30, 2010, at 11:27 AM, Michael Banck wrote:
>
> > inchi? I patched the inchi CMakeLists.txt to force STATIC for the
> > Debian/Ubuntu builds.
>
> Could you submit this as a patch to the feature
Hi,
On Sat, Oct 30, 2010 at 02:31:53PM +, tim...@users.sourceforge.net wrote:
> Revision: 4287
> http://openbabel.svn.sourceforge.net/openbabel/?rev=4287&view=rev
> Author: timvdm
> Date: 2010-10-30 14:31:52 + (Sat, 30 Oct 2010)
>
> Log Message:
> ---
> XML and InCh
On Fri, Oct 29, 2010 at 11:57:42AM -0400, Geoffrey Hutchison wrote:
> On Oct 29, 2010, at 11:43 AM, Michael Banck wrote:
>
> > I am seeing something similar (however, for me only the python tests
> > fail), but to me it seems like tests/CMakeLists.txt is trying to set
> >
On Thu, Oct 28, 2010 at 09:13:18AM +, SourceForge.net wrote:
> Bugs item #3097209, was opened at 2010-10-28 09:13
> Message generated for change (Tracker Item Submitted) made by nobody
> You can respond by visiting:
> https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3097209&group_i
On Fri, Oct 29, 2010 at 02:57:53PM +0100, Noel O'Boyle wrote:
> BTW Daniel, I note that you have a dependency on boost. I don't think
> that's necessary unless you're using GCC 3.x.
Ah, thanks for notifying, I've removed that.
Michael
On Thu, Oct 28, 2010 at 12:38:52PM +0100, Noel O'Boyle wrote:
> Well done on yet another great release.
>
> I think I speak on behalf of everyone when I say thanks to you for all
> your work pulling everything together, polishing it up and getting it
> out there.
Indeed!
Michael
--
On Thu, Oct 28, 2010 at 09:17:11AM +0100, Noel O'Boyle wrote:
> >> > I tried adding a DESTDIR at various places in scripts/CMakeLists.txt,
> >> > but to no avail so far, I will open a tracker item for this.
> >>
> >> The CMake variable CMAKE_INSTALL_PREFIX controls the install location
> >> (see in
Hi,
On Wed, Oct 27, 2010 at 08:00:06PM +0100, Noel O'Boyle wrote:
> On 27 October 2010 19:27, Michael Banck wrote:
> > On Tue, Oct 26, 2010 at 12:35:04PM +0100, Noel O'Boyle wrote:
> >> On 26 October 2010 11:49, Michael Banck wrote:
> >> > Traceba
Hi,
On Tue, Oct 26, 2010 at 12:35:04PM +0100, Noel O'Boyle wrote:
> On 26 October 2010 11:49, Michael Banck wrote:
> > Traceback (most recent call last):
> > File "setup.py", line 26, in
> > shutil.copyfile(os.path.join(srcdir, "openbabel.py&q
Hi,
On Fri, Oct 22, 2010 at 10:50:58PM -0400, Geoffrey Hutchison wrote:
> I have posted 2.3.0rc2 to SourceForge:
> http://sourceforge.net/projects/openbabel/files/openbabel-snapshots/2010-10-22/openbabel-2.3.0rc2-20101022-r4251.tar.gz/download
>
> Based on the success of the rc1 snapshot and exte
On Sun, May 09, 2010 at 12:30:41PM +0400, Konstantin Tokarev wrote:
> On Sun, 9 May 2010 10:16:13 +0200
> Michael Banck wrote:
>
> > On Sun, May 09, 2010 at 11:19:14AM +0400, Konstantin Tokarev wrote:
> > > > Yeah, that is pretty annoying; however, I almost alw
On Sun, May 09, 2010 at 11:19:14AM +0400, Konstantin Tokarev wrote:
> > Yeah, that is pretty annoying; however, I almost always use an
> > external optimizer anyway so haven't taken a close look at this.
>
> Out of curiosity: what optimizer? is it publicly available? Yes,
> Molpro's internal is a
On Sun, May 09, 2010 at 12:01:01AM +0400, Konstantin Tokarev wrote:
> > A problem with reading the CML structure into OB is the absence of a
> > element. This could be worked around with a simple hack,
> > but I think it will only read molecules which are inside a closed
> > element of some
On Tue, Mar 02, 2010 at 12:08:30AM +0300, Konstantin Tokarev wrote:
> >Yes, all coordinates in Open Babel are in Angstrom, and all energies should
> >be in kcal/mol (for now).
>
> What about energies of geometry optimization steps? It's much more convenient
> to see Hartrees
Why?
Michael
--
(CCing openbabel-devel because this is mostly an OB issue I think)
On Mon, Nov 16, 2009 at 01:53:17PM +0300, Konstantin Tokarev wrote:
> Of course, it's possible, but reading of log will be much easier.
> Coordinates in log are in the same format as in out after frequencies
> run. It will be enoug
On Sat, Nov 14, 2009 at 05:38:51PM -0500, Marcus D. Hanwell wrote:
> Konstantin Tokarev wrote:
> > I'm working on library for conversion of basis sets between formats
> > of different quantum chemistry packages. Is it needed for OpenBabel
> > project, or it's better to run separate project?
> >
Hello,
On Sat, Nov 14, 2009 at 11:56:45PM +0300, Konstantin Tokarev wrote:
> I'm working on library for conversion of basis sets between formats of
> different quantum chemistry packages. Is it needed for OpenBabel
> project, or it's better to run separate project? --
It is certainly something
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