Marcus,
Thanks for the quick response. I'll respond to the list, since the topic
may be of general interest, although I'm happy to just email between the
two of us.
I'm fairly new to conda myself, but I'm really impressed thus far. It makes
software development much easier and reproducible -- they've generalized
python virtual environments for other languages. However, it does take a
little effort to get programs to build under it.
Here's my build script so far. I installed qt4, eigen3, openbabel, and
boost in a conda environment. Then I do:
% cmake \
-D CMAKE_PREFIX_PATH=$CONDA_PREFIX \
-D CMAKE_INSTALL_PREFIX=$CONDA_PREFIX \
-D EIGEN3_INCLUDE_DIR=$CONDA_PREFIX/include/eigen3 \
..
(in a build subdirectory). However, cmake can't find Eigen3, despite my
specifying the path.
When I specify the correct path (-D
EIGEN3_INCLUDE_DIR=$CONDA_PREFIX/include/eigen3), cmake just jumps to
looking for Eigen2:
CMake Error at
/usr/share/cmake/Modules/FindPackageHandleStandardArgs.cmake:108 (message):
Could NOT find Eigen2 (missing: EIGEN2_INCLUDE_DIR EIGEN2_VERSION_OK)
(Required is at least version "2.0.0")
Call Stack (most recent call first):
/usr/share/cmake/Modules/FindPackageHandleStandardArgs.cmake:315
(_FPHSA_FAILURE_MESSAGE)
cmake/modules/FindEigen2.cmake:75 (find_package_handle_standard_args)
libavogadro/src/extensions/surfaces/openqube/CMakeLists.txt:2
(find_package)
If I specify -D EIGEN3_INCLUDE_DIR=$CONDA_PREFIX/include, it actually looks
for Eigen3 before giving up because it can't find the file:
CMake Error at cmake/modules/FindEigen3.cmake:33 (file):
file Internal CMake error when trying to open file:
/ascldap/users/rmuller/miniconda2/envs/avo/include/Eigen/src/Core/util/Macros.h
for reading.
Call Stack (most recent call first):
cmake/modules/FindEigen3.cmake:59 (_eigen3_check_version)
CMakeLists.txt:233 (find_package)
-- Cannot find Eigen3, trying Eigen2
CMake Error at
/usr/share/cmake/Modules/FindPackageHandleStandardArgs.cmake:108 (message):
Could NOT find Eigen2 (missing: EIGEN2_INCLUDE_DIR EIGEN2_VERSION_OK)
(Required is at least version "2.0.0")
Call Stack (most recent call first):
/usr/share/cmake/Modules/FindPackageHandleStandardArgs.cmake:315
(_FPHSA_FAILURE_MESSAGE)
cmake/modules/FindEigen2.cmake:75 (find_package_handle_standard_args)
Any thoughts?
On Tue, Apr 18, 2017 at 6:24 AM Marcus D. Hanwell <
marcus.hanw...@kitware.com> wrote:
> On Tue, Apr 18, 2017 at 7:09 AM, Rick Muller <rpmul...@gmail.com> 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 avogadro
>> or avogadro2? Any suggestions for getting started?
>>
>
> Welcome, I have been meaning to get more familiar with Conda, but I am
> not aware of any existing work to build either with it. As I understand it
> Conda provides Qt, Open Babel, and several other libraries. If they are in
> a common prefix you could pass in CMAKE_PREFIX_PATH (or even a list of
> them). I could likely help, and wrote a large portion of the build
> system/have built it in many places.
>
>>
>> One thing I've had a hard time finding in the documentation is a list of
>> all of the cmake variables I have to set. Many of these I can find out by
>> having ccmake fail, and then playing around with the variables that it asks
>> me to set, but others (openbabel??) I haven't been able to find. Does
>> anyone have a well-filled in cmake build.sh file, or a pointer to some
>> useful documentation on this?
>>
>> We try to follow the standard CMake patters, keeping the cache variables
> as advanced, with reasonable defaults. There isn't a complete list that I
> am aware of, the closest would be
> https://github.com/OpenChemistry/openchemistry/blob/master/cmake/External_avogadrolibs.cmake
> which uses a variable to pass in paths for third party libraries
> (dependencies).
>
>
>> Thanks for a great project!
>>
>> Thanks, let us know how it goes.
>
> Marcus
>
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