On Sat, Feb 6, 2016 at 3:17 PM, Noel O'Boyle wrote:
> The msvc build requires an additional repo. See github msvc-dependencies
> or so, part of openbabel. I think it should still build with 2010.
>
That seems to mainly consist of prebuilt binaries that I guess you use to
build Open Babel on Windo
On Sat, Feb 6, 2016 at 12:02 PM, Marcus D. Hanwell <
marcus.hanw...@kitware.com> wrote:
> Hi,
>
> I am working on new Avogadro 1/2 builds for Windows, and was using Visual
> Studio 2010 (and am still trying to at this point). Is Visual Studio 2010
> supposed to work?
>
Hi,
I am working on new Avogadro 1/2 builds for Windows, and was using Visual
Studio 2010 (and am still trying to at this point). Is Visual Studio 2010
supposed to work?
If not can we add an error for older versions of Visual Studio, if so the
main issue seems to be a missing inttypes.h header th
In truth I was doing that so I could build updated versions/try newer
versions of MSVC. Please move it, remove it, whatever makes sense as
you update the build system.
Marcus
On Mon, May 4, 2015 at 6:55 AM, Noel O'Boyle wrote:
> Looks to be working fine. I've signed up for the git lfs, so I shou
On Mon, Apr 27, 2015 at 11:12 AM, Igor Filippov [Contr]
wrote:
>
>
> On 4/27/2015 11:05 AM, Nana Sakisaka wrote:
>> Also, If you're using modern C++, it always comes with Boost library.
>
> Oh, my! Did I miss the memo?
> When was this announced?
> Careful with strong statements like this more ofte
On Sun, Apr 26, 2015 at 3:16 PM, Noel O'Boyle wrote:
> Hi there,
>
> I propose moving the MSVC-specific 3rd party libs, dlls and include
> files to a separate git submodule. Or perhaps just a separate repo (to
> avoid needless downloading for Linux/Mac users).
>
> One motivating factor is that I s
have some big changes
of my own taken carer of...
Sincerely,
Marcus
--
Marcus D. Hanwell, Ph.D.
Technical Leader, Kitware Inc.
(518) 881-4937
On Wed, Oct 30, 2013 at 4:10 PM, Geoffrey Hutchison wrote:
> Dear everyone,
>
> My department voted recently to recommend me for tenure her
the commit back to our last snapshot works fine. I can
submit a pull request (or simply merge it if no one objects), is there
a dashboard I should be watching or is nothing currently set up for
Open Babel automatic builds anymore?
Marcus
On Fri, Jul 26, 2013 at 5:03 PM, Marcus D. Hanwell
wrote
tell.
Marcus
On Thu, Jul 25, 2013 at 9:05 AM, Marcus D. Hanwell
wrote:
> I was looking at this, and my only remaining concern is that the cairo
> and rpc directories could be included before that headers of the
> library you are going to link against - if they ever change the API
>
o
>> msvc as others do. The DLL locations are specified using CMake (or
>> automatically found if unspecified) so no-one is tied to using our
>> prebuilt ones.
>>
>> - Noel
>>
>> On 24 July 2013 17:33, Marcus D. Hanwell wrote:
>>> I don't know how gene
7 PM, Noel O'Boyle wrote:
> Would renaming windows-vc2008 to msvc solve the problem?
>
> - Noel
>
> On 24 July 2013 15:57, Marcus D. Hanwell wrote:
>> Hi,
>>
>> We build Open Babel on Windows without prebuilt binaries, and have
>> tracked down an issue wi
Hi,
We build Open Babel on Windows without prebuilt binaries, and have
tracked down an issue with the C99 headers and MSVC. The headers in
windows-vc2008/include/ don't seem to be Visual Studio 2008 specific,
if there are no objections could I move inttypes.h and stdint.h to
msvc-support or simila
On Thu, Apr 11, 2013 at 3:26 PM, Marcus D. Hanwell
wrote:
> On Tue, Apr 9, 2013 at 7:06 AM, Noel O'Boyle wrote:
>> On 9 April 2013 00:20, David van der Spoel wrote:
>>> On 2013-04-09 03:28, Marcus D. Hanwell wrote:
>>>> Hi,
>>>>
>>>> W
On Tue, Apr 9, 2013 at 7:06 AM, Noel O'Boyle wrote:
> On 9 April 2013 00:20, David van der Spoel wrote:
>> On 2013-04-09 03:28, Marcus D. Hanwell wrote:
>>> Hi,
>>>
>>> We are using obabel to perform geometry optimizations etc on the
>>> command
Hi,
We are using obabel to perform geometry optimizations etc on the
command line, and we are hitting a bug that seems to only present
itself on the Mac. If the input and output formats are the same then
the operation fails, for example,
obabel -icml -ocml --minimize --log --ff UFF
That is using
On Fri, Mar 1, 2013 at 4:52 PM, David Lonie wrote:
> On Fri, Mar 1, 2013 at 2:17 AM, David van der Spoel
> wrote:
>>
>> So how does one (re)gain access to git other than anonymous
>>
>> git clone g...@github.com:openbabel/openbabel.git
>>
>> I'm getting
>> Permission denied (publickey).
>
>
> Som
On Thu, Feb 14, 2013 at 5:38 PM, Chris Morley wrote:
> On 14/02/2013 16:48, David Lonie wrote:
>> There seems to a bug when adding hydrogens to a molecule with only a
>> single atom:
>>
>> $ cat /tmp/t.cml
>>
>> http://www.xml-cml.org/schema";>
>>
>>> z3="-0.04"/>
>>
>>
>>
>> $ oba
On Tue, Feb 12, 2013 at 12:06 PM, David Lonie wrote:
> On Tue, Feb 12, 2013 at 12:00 PM, Noel O'Boyle wrote:
>>
>> Try the xyz format.
>
>
> That was our next guess, just wanted to make sure that I wasn't overlooking
> anything more straightforward.
>
That is a pretty simple solution, I think we
On Mon, Sep 3, 2012 at 9:38 PM, Marcus D. Hanwell
wrote:
> The other problem seems to be due to the InChI
> export macro changing the symbol it is looking for to invoke the
> declspec path, I have this working and can commit a simple patch to
> trunk (this is the immediate issue I n
On Mon, Sep 3, 2012 at 11:44 AM, Marcus D. Hanwell
wrote:
> Hi,
>
> I have been working on getting Avogadro to build on Windows for the
> next release, and have hit an issue with InChI. It looks like it no
> longer exports symbols on MSVC Windows builds, but that is relatively
&
Hi,
I have been working on getting Avogadro to build on Windows for the
next release, and have hit an issue with InChI. It looks like it no
longer exports symbols on MSVC Windows builds, but that is relatively
easy to fix. I also noticed that there are two inchi_api.h files, one
in include and one
On Wed, May 30, 2012 at 11:10 AM, Craig James wrote:
>
>
> On Wed, May 30, 2012 at 7:59 AM, Noel O'Boyle wrote:
>>
>> I've just confirmed what Craig was seeing. I have CMake 2.8.5.
>>
>> I always install locally but once I added the installed lib directory
>> to the front of LD_LIBRARY_PATH, all
On Thu, May 3, 2012 at 10:31 AM, Geoff Hutchison
wrote:
>> So from Avogadro, we'll need to know whether or not to expect these features
>> to be available. Does OpenBabel export anything that will let us know if it
>> was built with Eigen? Or is it just time to make Eigen a hard dependency for
On Sun, Jan 15, 2012 at 5:20 PM, Geoff Hutchison
wrote:
> On Jan 12, 2012, at 11:01 AM, My Th wrote:
>>
>> londinium.kitware has similar configuration as my computer and I'm
>> getting the segfault in tautomer test only if the environment variables
>> are not set properly and it tries to load plug
On Wed, Dec 21, 2011 at 1:00 AM, Geoffrey Hutchison wrote:
> This e-mail has been long delayed. As 2011 draws to a close, Open Babel is
> over 10 years old! At this point, it's used by over 40 open source projects,
> downloaded over 200,000 times, and been used in over 400 academic papers. And
On Fri, Dec 9, 2011 at 12:56 PM, Geoffrey Hutchison
wrote:
>
> On Dec 9, 2011, at 8:08 AM, Noel O'Boyle wrote:
>
>> I think about it, we could just use distutils to install the package
>> after it has already been compiled (this was where the problem was).
>
> That would be my suggestion. CMake's
Hi Noel,
On Tue, Dec 6, 2011 at 3:25 PM, Noel O'Boyle wrote:
> Hi there,
>
> I eat my words, Marcus - you were right. We should have been using the
> CMake build system for the bindings, rather than using distutils for
> Python, something else for Ruby, and so forth. There were various
> reasons
On Tue, Nov 15, 2011 at 5:12 PM, David Lonie wrote:
> Hi all,
>
> I'm attempting to build a relocatable avogadro installation, and I'm
> having trouble with OpenBabel's plugin handling. The trouble seems to
> be that OpenBabel hardcodes the absolute plugin directory into
> babelconfig.h, and when
> Are you using Python 3.2? SWIG doesn't yet support this.
>
> - Noel
>
> On 4 March 2011 16:59, Marcus D. Hanwell wrote:
>> On Fri, Mar 4, 2011 at 11:35 AM, Noel O'Boyle wrote:
>>> On 4 March 2011 16:13, Marcus D. Hanwell wrote:
>>>> On Fri
On Fri, Mar 4, 2011 at 11:35 AM, Noel O'Boyle wrote:
> On 4 March 2011 16:13, Marcus D. Hanwell wrote:
>> On Fri, Mar 4, 2011 at 11:11 AM, Geoffrey Hutchison
>> wrote:
>>>
>>> On Mar 3, 2011, at 1:56 PM, Marcus D. Hanwell wrote:
>>>
>>>
On Fri, Mar 4, 2011 at 11:11 AM, Geoffrey Hutchison
wrote:
>
> On Mar 3, 2011, at 1:56 PM, Marcus D. Hanwell wrote:
>
>> I can probably take a pass at improving this, it will involve several
>> changes to the CMake code though. Is this a good time to do that?
>
> Yes.
rom OpenBabel's source tree without bundling in third
party codes. For projects like Avogadro it should make it much easier
for new developers to get up and running while using several external
libraries.
Marcus
--
Marcus D. Hanwell, Ph.D.
R&D Engineer, Kit
On 10 February 2011 04:34, Noel O'Boyle wrote:
> On 10 February 2011 00:31, Daniel Leidert wrote:
>> Hi,
>>
>> During updating the Debian package I discovered, that the Bindings are
>> built again and again: in normal build and then in test again and during
>> install again. So this uses resource
On 10 February 2011 04:34, Noel O'Boyle wrote:
> On 10 February 2011 00:31, Daniel Leidert wrote:
>> Hi,
>>
>> During updating the Debian package I discovered, that the Bindings are
>> built again and again: in normal build and then in test again and during
>> install again. So this uses resource
2011/1/15 Konstantin Tokarev :
>
>>> I've also experienced visibility issues with OpenBabel compiled using
>>> Intel Compiler on Linux
>>
>> Can you be more specific? In all honesty, if the public API is not
>> well defined and people are experiencing issues this should be an
>> option that defau
2011/1/15 Konstantin Tokarev :
>
>
> 15.01.2011, 05:17, "Marcus D. Hanwell" :
>> On Jan 14, 2011, at 3:10 PM, Geoffrey Hutchison wrote:
>>
>>> On Jan 12, 2011, at 3:22 AM, Jerome Pansanel wrote:
>>>> It may be safe to remove visibility=hidden f
On Jan 14, 2011, at 3:10 PM, Geoffrey Hutchison wrote:
>
> On Jan 12, 2011, at 3:22 AM, Jerome Pansanel wrote:
>
>> It may be safe to remove visibility=hidden from CMakeLists.txt ?
>>
>> Debian builds use by default the autotools, that are not using the
>> visibility
>> parameter (therefore,
On Thu, Jan 6, 2011 at 10:22 AM, Geoffrey Hutchison
wrote:
>
> On Jan 6, 2011, at 9:00 AM, Konstantin Tokarev wrote:
>
>> Isn't it better to load Python module manually from OB prefix? Any Python
>> script or application using libpython can load modules from arbitrary
>> locations. Also, environ
On Jan 6, 2011, at 4:21 AM, Noel O'Boyle wrote:
> On 6 January 2011 09:12, Marcus D. Hanwell wrote:
>> On Jan 5, 2011, at 11:14 AM, Bollinger, John C wrote:
>>
>>> Hello,
>>>
>>> Per baoilleach's suggestion, I am responding to the OpenBabe
On Jan 5, 2011, at 11:14 AM, Bollinger, John C wrote:
> Hello,
>
> Per baoilleach's suggestion, I am responding to the OpenBabel dev list to
> request further discussion of Bug #3151502.
>
> I am attempting to build an RPM package for OpenBabel, thus I want to
> configure it to run from one lo
On Oct 17, 2010, at 11:59 AM, Tim Vandermeersch wrote:
> Hi,
>
> The continuous build script now updates only one revision at a time.
> This should allow to find the commit(s) that break unit tests faster.
> This is especially useful for developers using git that use "git svn
> dcommit" to push s
On Saturday 03 July 2010 15:26:46 Noel O'Boyle wrote:
> Well, for my part, I've decided to just work on documentation. There
> are some corner cases for stereo support outstanding, but we've gotten
> this far without their support so I think we can manage a bit longer.
>
> The scripting languages
On Tuesday 15 June 2010 14:07:11 Tim Vandermeersch wrote:
> On Tue, Jun 15, 2010 at 7:25 PM, Craig A. James
wrote:
> > On 6/15/10 10:12 AM, Geoffrey Hutchison wrote:
> >> I think there are two classes of documentation:
> >> 1) Developer-level docs (e.g., tutorials, API, etc.).
> >>
> >> 2) User-
On Wednesday 26 May 2010 14:29:54 Noel O'Boyle wrote:
> On 26 May 2010 19:02, Geoffrey Hutchison wrote:
> >> case. For example, neither r3751 nor r3752 were included in
> >> yesterday's build. My builds run after 6am GMT (1am EST).
> >
> > OK, we can set whatever threshold we want. I prefer movin
Hi,
I wanted to let you know I pushed a few commits today. A little refactoring,
and a little additional feature. By making OpenBabel2Config.cmake and friends
it is possible to export targets from OpenBabel, and easily use them in other
CMake projects.
The current implementation aids developer
On Friday 23 April 2010 04:23:03 Noel O'Boyle wrote:
> Hello Marcus,
>
> The next step in getting the OB language bindings back into shape is
> to handle including them in the distribution. It should work as
> follows:
>
> (1) The developers need to run SWIG when using the SVN repo
> (2) The swig
On Saturday 10 April 2010 05:38:09 Noel O'Boyle wrote:
> Hello all,
>
> At some point recently, there was a change of timezone on some
> computer or computers that has caused all of our builds to be one day
> out of date. I've found that delaying my build by 1h has the affect of
> restoring the bu
On Sunday 07 March 2010 13:10:36 Noel O'Boyle wrote:
> On 7 March 2010 18:07, Tim Vandermeersch
wrote:
> > On Sun, Mar 7, 2010 at 6:46 PM, Igor Filippov
wrote:
> >> Sure, I'd love to help out.
> >> But I do remember the last time I tried to help with MinGW compilation
> >> and everything worked
Noel O'Boyle wrote:
> 2009/11/29 Geoffrey Hutchison :
>
>>> The trunk code is compiled on at least two compilers, on several
>>> operating systems, built using two or more build systems, sometimes in
>>> a variety of configurations.
>>>
>> I think there are a few easy fixes -- mainly to g
Konstantin Tokarev wrote:
> Hi!
> I'm developing group of C++ classes capable of storage gaussian basis sets
> (in form of blocks with given angular moment and two vectors with exponents
> and coefficients), and also ECPs. Classes includes methods for
> importing/exporting basis sets and ecps fr
Konstantin Tokarev wrote:
> Hi,
> 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?
>
I would be interested in what you mean. I have a small private projec
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