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

Hi Geoff, Here is an example of how we built avogadrolibs using the core-only part in mongochemserver: https://github.com/OpenChemistry/mongochemserver/blob/master/devops/docker/Dockerfile.circleci#L28 I think you need to add one more cmake option, though: -DUSE_MMTF=OFF Patrick On Sun, Sep

Re: [Avogadro-devel] Guide to compiling Win, Mac, Linux binaries for plugins?

Hi Geoff, Yeah for sure! I will put some info together and mention some differences in doing this between the OS's, and some challenges that I sometimes encountered. Patrick On Fri, Jun 29, 2018 at 3:50 PM, Geoffrey Hutchison < geoff.hutchi...@gmail.com> wrote: > Hi Patrick, > > I know you've

[Avogadro-devel] Strategy for Generating X-Ray Diffraction Pattern Plots

Hey there, I've recently done a fair amount of searching around to find some kind of software we can use to create XRD powder pattern plots for Avogadro2. Unfortunately, it seems that most software for it is proprietary. I did not find any software that has a 3-clause BSD license. I did,

[Avogadro-devel] Avogadro with YAeHMOP Paper

Hi Marcus, Just wanted to let you know that we finally got the Avogadro with YAeHMOP paper through J. Chem. Ed. It was just published yesterday, in fact! http://pubs.acs.org/doi/full/10.1021/acs.jchemed.7b00698 I’m hoping that I may be able to sooner or later transfer these features to

Re: [Avogadro-devel] Avogadro2 Tool Priorities

Sounds reasonable to me! I think I like having navigate as the first tool. On Wed, Nov 16, 2016 at 1:56 PM, Geoffrey Hutchison < geoff.hutchi...@gmail.com> wrote: > I'm currently doing some user interface clean-up in Avogadro2. > > One thing I want to revisit is tool order/priority. In

Re: [Avogadro-devel] Make Package for Avogadro

Ah, I think I see the cmake option now. ENABLE_AVO_PACKAGE. I will try this when I get back to my Mac. On Wed, Oct 12, 2016 at 11:59 PM, Patrick Avery <psav...@buffalo.edu> wrote: > Hi Geoff, > > I just recently looked at the Avogadro.app at /Applications/Avogadro.app >

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

FYI, this might not be directly related, but I've had issues with Anaconda before when compiling as well. The problem I was having was due to Anaconda prepending my $PATH. Anaconda has Qt header files in the Anaconda directory, and when my program would compile, it would sometimes include Qt

Re: [Avogadro-devel] VS 2015 Progress

I submitted a pull request to fix the uint issue https://github.com/OpenChemistry/avogadrolibs/pull/108 On Wed, Sep 21, 2016 at 9:26 AM, Marcus D. Hanwell < marcus.hanw...@kitware.com> wrote: > On Tue, Sep 20, 2016 at 8:38 PM, Pavolik, Ethan Thomas > wrote: > > I'm (bravely)

[Avogadro-devel] GSoC 2016

Hey Avogadro community! Just wanted to provide an update for GSoC. I was fortunately able to pass! I added a lot of features to Avogadro 2 that will probably be helpful for materials science groups. Here is a list of the primary features I was able to add: - Added POSCAR (from Vienna Ab

Re: [Avogadro-devel] Fwd: A final 1.2 Windows binary?

me know if anyone wants to say anything else about this. Thanks, Patrick On Fri, Jun 10, 2016 at 7:45 PM, Patrick Avery <psav...@buffalo.edu> wrote: > The certificate fix worked! It took me a while, though, because I found > out eventually that I needed to use a different certificate

Re: [Avogadro-devel] Pre-releases for Avogadro 1.2

, Geoffrey Hutchison < geoff.hutchi...@gmail.com> wrote: > Please make sure to CC the list. Are you saying that gaff.dat is not in > the install directory? (I don't know - I don't use Windows.) The binary was > provided by Patrick Avery. > > I believe VS 2010 was used for t

Re: [Avogadro-devel] Fwd: A final 1.2 Windows binary?

icate to the install for Avogadro and add it using the code above? Are we allowed to pass around certificates in installs? Thanks, Patrick On Fri, Jun 10, 2016 at 1:24 AM, Patrick Avery <psav...@buffalo.edu> wrote: > So, I got it to print out the SSL error message on the computer that it > wa

Re: [Avogadro-devel] Fwd: A final 1.2 Windows binary?

ws. > > On Wed, Jun 8, 2016 at 4:42 PM, Geoffrey Hutchison <geo...@pitt.edu> > wrote: > > I'm stumped. I had network fetch problems on Mac, but the issue was > > redirects from HTTP -> HTTPS. That's fixed. > > > > I'm not sure where the problem would be for Wind

[Avogadro-devel] GSoC 2016 Ideas

Hi there! I sent this to the openchemistry-users list and thought I'd send it here as well: My name is Patrick Avery. I'm doing a google summer of code for Open Chemistry. Here is a link to my project: https://summerofcode.withgoogle.com/projects/#6428631593123840 I'm working primarily

Re: [Avogadro-devel] XTALOPT hangs if server connection lost

Hi Ron, I'm not sure if this error is queue-independent or not. What queueing system are you using? On Fri, Aug 14, 2015 at 4:35 PM, Cohen, Ronald rco...@carnegiescience.edu wrote: I had fixed this in an earlier version but don't remember how. Sometimes the connection to the server or