On Fri, Sep 9, 2016 at 9:28 AM, Geoffrey Hutchison
wrote:
>
> I have an undergrad student, who will be working on some features in Avogadro
> v2. Has there been success at VS2015 compilation?
I haven't even tried VS 2015, I thought you had a student who had
managed to
On Wed, Oct 5, 2016 at 10:10 PM, Geoffrey Hutchison
wrote:
> I upgraded my laptop to Mac OS Sierra and the new Xcode. I'm now having
> trouble getting AvogadroApp to compile. I get a weird CMake error when
> BUILD_MOLEQUEUE is enabled:
>
> CMake Error at
>
On Tue, Sep 20, 2016 at 8:38 PM, Pavolik, Ethan Thomas wrote:
> I'm (bravely) trying to build Avogadro 2 using Visual Studio 2015 and I
> wanted to post on some issues I've resolved so far as well as try to get
> some help on the issues I'm currently facing.
>
Thanks for posting a
On Sun, Oct 9, 2016 at 11:33 AM, Marcus D. Hanwell
<marcus.hanw...@kitware.com> wrote:
> On Sun, Oct 9, 2016 at 11:32 AM, Marcus D. Hanwell
> <marcus.hanw...@kitware.com> wrote:
>> On Sun, Oct 9, 2016 at 12:04 AM, Geoffrey Hutchison
>> <geoff.hutchi...@gmail.com>
On Wed, Oct 12, 2016 at 10:22 AM, Marcus D. Hanwell
<marcus.hanw...@kitware.com> wrote:
> On Sun, Oct 9, 2016 at 5:39 PM, Pavolik, Ethan Thomas <et...@pitt.edu> wrote:
>> I was wondering if you'd made any progress getting VS2015 up and running on
>> your machine. I'm st
On Thu, Nov 10, 2016 at 1:14 PM, Marcus D. Hanwell
<marcus.hanw...@kitware.com> wrote:
> On Tue, Nov 8, 2016 at 1:47 PM, Marcus D. Hanwell
> <marcus.hanw...@kitware.com> wrote:
>> On Wed, Oct 12, 2016 at 10:22 AM, Marcus D. Hanwell
>> <marcus.hanw...@kitware.co
On Tue, Nov 8, 2016 at 1:47 PM, Marcus D. Hanwell
<marcus.hanw...@kitware.com> wrote:
> On Wed, Oct 12, 2016 at 10:22 AM, Marcus D. Hanwell
> <marcus.hanw...@kitware.com> wrote:
>> On Sun, Oct 9, 2016 at 5:39 PM, Pavolik, Ethan Thomas <et...@pitt.edu> wrote:
>>
On Wed, Oct 19, 2016 at 9:20 PM, Geoffrey Hutchison
wrote:
> I know as part of the GSOC project there were some questions about a more
> formal spec for CJSON. Considering that I'd like to start adding pieces into
> Open Babel (and maybe RDKit?) it would be really
The current default is navigate when loading a molecule, and edit when
the molecule is empty. I think that should be preserved, and merging
the toolbars back together with priority ordering is the right way to
go.
On Wed, Nov 16, 2016 at 4:25 PM, Jens wrote:
>
> I agree.
Stuck on a plane most of the day traveling back from a conference, but
like Dave said CMake just reuses several libraries and adds a little
API on top. Very limited access to Internet, but I would rather not
make CMake a runtime dependency. If we need to add a new dependency
let's keep it as
On Mon, Nov 21, 2016 at 9:47 AM, Geoffrey Hutchison
wrote:
>> is much nicer than how we did it before, and it seems like it would be
>> simple to add to CJSON.
>
> I think it's a good idea to add selection to CJSON for a few reasons. One,
> the concept of "named
On Mon, Nov 21, 2016 at 12:01 AM, Geoffrey Hutchison
wrote:
> You mentioned previously wanting to get out a new release fairly soon (1.91).
> Do you have a target date? Dec. 1st?
>
I would like to tag 1.90 pretty soon, and then move to C++11/14 being
required. I added
On Sun, Nov 20, 2016 at 11:57 AM, Boone, Paul wrote:
> Can you explain more how BSON fits in here? If CJSON were supposed to be a
> file format for internal interchange, then I have nothing against storing
> coords as one array and then processing them when you read it in or
On Tue, Oct 11, 2016 at 10:44 PM, Geoffrey Hutchison
wrote:
> I've installed Qt (5.6.0) and Cmake (3.3.1) using anaconda, and followed the
> instructions here:
>
>
> That may be the problem. I've had trouble with anaconda (or homebrew)
> versions of the Qt packages.
>
>
On Sun, Oct 9, 2016 at 5:39 PM, Pavolik, Ethan Thomas wrote:
> I was wondering if you'd made any progress getting VS2015 up and running on
> your machine. I'm still stuck with the previous link errors when trying to
> build Avogadro-libs. This week I tried rebuilding QT5 from
On Wed, Oct 12, 2016 at 11:52 AM, Geoffrey Hutchison
wrote:
> Hi Marcus,
>
> As I've mentioned before, I'm working with Paul Boone here at Pitt on a new
> script interface in Avogadro 2. Scripts (not just Python) will have a similar
> API to the input generators, but
On Wed, Oct 12, 2016 at 1:09 PM, Geoffrey Hutchison
wrote:
>> Geoff has some custom scripts he runs that are not in the build
>> system, I wasn't able to generate a DMG last time I tried in Avogadro
>> 1, but as Geoff always made the DMG I didn't look into it much more
On Tue, Oct 11, 2016 at 4:01 PM, Patrick Avery wrote:
> Hi there,
>
> I've been working on adding yaehmop features to Avogadro. The work for Dr.
> Jochen Autschbach's class is pretty much complete (they are going to be
> trying it out), and I wanted to package the program on
On Wed, Oct 12, 2016 at 1:21 PM, Geoffrey Hutchison
wrote:
>>> - I'm going to take the InputGeneratorWidget out of avogadrolibs /
>>> molequeue and put it into qtgui/ as InterfaceWidget. It will handle both
>>> input generators and the new action scripts (i.e.,
Geoff,
On Tue, Nov 29, 2016 at 4:04 PM, Geoffrey Hutchison wrote:
>
> You had mentioned spinning the 1.90 release tomorrow. While I have a few
> things moving along, they're clearly not ready for 1.90 - I'll target them at
> mid-December.
Sounds great, the selection code is
> On Jan 10, 2017, 11:18 PM -0500, Geoffrey Hutchison
> , wrote:
> I met with Ethan today and he has a working version of the plugin
> downloader.
>
> What’s your thought on a source for the list of repositories? We have the
> avogadro.cc domain - but I’d like to make
We are pleased to announce the release of Avogadro 1.90.0, our latest
release as we finish up features for a final Avogadro 2.0 release.
This release has a lot of new work completed over the last year,
including the results of our first Google Summer of Code where two
students worked on projects
On Sat, Jan 7, 2017 at 2:56 PM, Geoffrey Hutchison
wrote:
> As we continue to develop the workflow idea, one obvious help would be to
> integrate CJSON into Open Babel. I'm willing to do some of the work, since
> there's already other JSON formats (src/formats/json).
On Wed, Dec 28, 2016 at 3:04 PM, Gary Kedziora wrote:
> Have you looked at pymatgen? It has a lot of useful features for crystal
> structures and some also for molecules as well.
>
> I have been looking at pymatgen, but hadn't thought about it in this
context. We should
On Wed, Apr 19, 2017 at 7:17 AM, Rick Muller wrote:
> I took the easy way out and just uninstalled numpy and boost from my build
> environment, so that python wasn't autoconfigured by cmake. The build just
> completed successfully. I'll test it out when I get into work this
>
On Tue, Apr 18, 2017 at 7:09 AM, Rick Muller wrote:
> Hi,
>
> Long time user, first time caller ;-). I'm interested in building avogadro
> under conda, but I haven't found any existing projects under the usual
> channels. Has anyone started anything like this with either
On Tue, Jul 25, 2017 at 3:34 PM, Geoffrey Hutchison <
geoff.hutchi...@gmail.com> wrote:
> > This sounds great, we can get the optimized structure, and some
> properties, but I don't see mention of orbital data - is that possible at
> this stage? This sounds like a great resource, and something we
On Tue, Jun 6, 2017 at 12:18 PM, Chitrak Gupta wrote:
> Dear avogadro users,
>
> I am relatively new to Avogadro. I am facing problem loading PDB file into
> avogadro.
>
> I created a PDB file using the build feature of Avogadro, but when I try
> to load the same file, I am
Hi,
I recently build a fresh tree on Windows using Visual Studio 2017. You can
download the binary Qt package for VS 2015/2017, and just use that to link
to/build against. I can try and write up each step as I do it fresh
tomorrow once I am in front of that machine, but it really didn't take too
Hi,
I updated http://wiki.openchemistry.org/Build#Building with a little more
detail on my Windows build, locating the Qt5_DIR location from a binary. In
front of the machine if more is needed.
Thanks,
Marcus
On Sun, 15 Jul 2018 at 15:31, Marcus D. Hanwell wrote:
> Hi,
>
> I recen
On Wed, Apr 25, 2018 at 10:51 AM, Geoffrey Hutchison <
geoff.hutchi...@gmail.com> wrote:
> I'm working on an implementation of force field plugins for avogadrolibs
> but I have some conceptual questions on where to put some of the code.
>
> Initially, I'd just put the bits into qtplugins
On Sun, Sep 16, 2018 at 3:33 PM Geoffrey Hutchison <
geoff.hutchi...@gmail.com> wrote:
> Hi Marcus,
>
> I'm working along on the force field code - and wondering if there's
> documentation on building the "core" parts of avogadrolibs.
>
> I have the sense that you do something like this for the
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