Re: [Avogadro-devel] Progress this Week

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

Re: [Avogadro-devel] CMake error (Avo2)

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 >

Re: [Avogadro-devel] VS 2015 Progress

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

Re: [Avogadro-devel] CMake error (Avo2)

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>

Re: [Avogadro-devel] VS2015 Build

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

Re: [Avogadro-devel] VS2015 Build

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

Re: [Avogadro-devel] VS2015 Build

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: >>

Re: [Avogadro-devel] Chemical JSON Spec

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

Re: [Avogadro-devel] Avogadro2 Tool Priorities

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.

Re: [Avogadro-devel] Plugin Repositories & Archives

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

Re: [Avogadro-devel] Selection tool progress

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

Re: [Avogadro-devel] Roadmap for 1.91?

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

Re: [Avogadro-devel] CJSON format proposal

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

Re: [Avogadro-devel] CMake Error building MoleQueue on OSX 10.9.5

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. > >

Re: [Avogadro-devel] VS2015 Build

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

Re: [Avogadro-devel] Avo2 - Paste & Python Dialogs

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

Re: [Avogadro-devel] Make Package for Avogadro

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

Re: [Avogadro-devel] Make Package for Avogadro

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

Re: [Avogadro-devel] Avo2 - Paste & Python Dialogs

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.,

Re: [Avogadro-devel] 1.90 release..

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

Re: [Avogadro-devel] Avo2: List of Plugin Repositories

> 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

[Avogadro-devel] Avogadro 1.90.0 released

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

Re: [Avogadro-devel] CJSON in Open Babel

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).

Re: [Avogadro-devel] Workflow Scripts (for Avo2)

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

Re: [Avogadro-devel] Conda builds?

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 >

Re: [Avogadro-devel] Conda builds?

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

Re: [Avogadro-devel] PubChem QC in Avogadro

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

Re: [Avogadro-devel] cannot load PDB into avogadro

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

Re: [Avogadro-devel] Working as a programmer on Avagadro

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

Re: [Avogadro-devel] Working as a programmer on Avagadro

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

Re: [Avogadro-devel] Design for Charges and Force Fields in avogadrolibs

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

Re: [Avogadro-devel] Building avogadrolibs "core" only

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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