Hi guys,
I don't have a Windows machine to test the QuantumEspresso patch, but is there
something I can do to help this along?
Jure, the QuantumEspresso patch does change some details about how spglib is
integrated into Avogadro, but I believe I could re-work any changes you need to
make back into the QuantumEspresso patch.
Finally, it might be easier to just prepare QuantumEspresso for Avogadro 2.
There is already some python support for spglib, so it seems reasonable that I
could move the the whole input builder into python fro use in Avogadro 2.
Albert
Message: 8
Date: Tue, 4 Feb 2014 08:56:49 -0500
From: David Lonie <david.lo...@kitware.com>
Subject: Re: [Avogadro-devel] Some symmetry operations fail to honor
spacegroup setting
To: Jure Varlec <jure.var...@ki.si>
Cc: Avogadro-devel Devel <avogadro-devel@lists.sourceforge.net>
Message-ID:
<CA+=e1ovv5yTeHD7SU=dgx1ktfj68bjiukvp6_26e33xdacf...@mail.gmail.com>
Content-Type: text/plain; charset="iso-8859-1"
Hi Jure,
Thanks for offering to fix up some of the rough edges here, any
contributions are greatly appreciated!
The eigen fix looks reasonable, but surprising that it didn't get inherited
from a higher level directory.
For now, you might be better off basing your work off of master. The
QuantumEspresso patch needs some attention to see if it will work on all
platforms and there hasn't been much activity on it in a while.
Dave
On Tue, Feb 4, 2014 at 5:39 AM, Jure Varlec <jure.var...@ki.si> wrote:
>>> Also, I had to add an include path for Eigen to fix building, do I
> have
>>> to make a separate branch for that single commit?
>> I'm not sure why that (adding an Eigen include path) would be necessary.
>> That should be covered by CMake. Why don't you comment on your problems
>> with Eigen and we'll see if it can be fixed outside of a patch.
>
> Well, CMake finds both Eigen2 and Eigen3, but build fails with 'fatal
> error:
> Eigen/Core: No such file or directory' unless I patch it with
>
> diff --git a/libavogadro/src/colors/CMakeLists.txt
> b/libavogadro/src/colors/CMakeLists.txt
> index a967516..c0836a8 100644
> --- a/libavogadro/src/colors/CMakeLists.txt
> +++ b/libavogadro/src/colors/CMakeLists.txt
> @@ -6,7 +6,7 @@ ADD_DEFINITIONS(-DQT_SHARED)
>
> set(DESTINATION_DIR ${Avogadro_PLUGIN_INSTALL_DIR}/colors)
>
> -include_directories(${CMAKE_CURRENT_BINARY_DIR})
> +include_directories(${CMAKE_CURRENT_BINARY_DIR} ${EIGEN_INCLUDE_DIR})
>
> set(LINK_LIBS avogadro)
> set(PLUGIN_LABEL colors)
> ---
>
>
>
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