Dear Albert, I'm a developer of spglib. Please let me know If you have some request or need some modification on spglib side for your convenience.
Best, Togo On Wed, Feb 5, 2014 at 2:20 AM, Albert DeFusco <[email protected]> wrote: > 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 <[email protected]> > Subject: Re: [Avogadro-devel] Some symmetry operations fail to honor > spacegroup setting > To: Jure Varlec <[email protected]> > Cc: Avogadro-devel Devel <[email protected]> > 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 <[email protected]> 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) >> --- >> >> >> >> ------------------------------------------------------------------------------ >> Managing the Performance of Cloud-Based Applications >> Take advantage of what the Cloud has to offer - Avoid Common Pitfalls. >> Read the Whitepaper. >> >> http://pubads.g.doubleclick.net/gampad/clk?id=121051231&iu=/4140/ostg.clktrk >> _______________________________________________ >> Avogadro-devel mailing list >> [email protected] >> https://lists.sourceforge.net/lists/listinfo/avogadro-devel > > ------------------------------------------------------------------------------ > Managing the Performance of Cloud-Based Applications > Take advantage of what the Cloud has to offer - Avoid Common Pitfalls. > Read the Whitepaper. > http://pubads.g.doubleclick.net/gampad/clk?id=121051231&iu=/4140/ostg.clktrk > _______________________________________________ > Avogadro-devel mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/avogadro-devel -- Atsushi Togo http://atztogo.github.com/ [email protected] ------------------------------------------------------------------------------ Managing the Performance of Cloud-Based Applications Take advantage of what the Cloud has to offer - Avoid Common Pitfalls. Read the Whitepaper. http://pubads.g.doubleclick.net/gampad/clk?id=121051231&iu=/4140/ostg.clktrk _______________________________________________ Avogadro-devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/avogadro-devel
