There's an experimental linux-64 conda build at
http://anaconda.org/rpmuller/avogadro. Installing avogadro is now as simple
as "conda install -c rpmuller avogadro".
When anaconda first came out, I thought it was merely another "batteries
included" python distro, but it's really a lot more than that. Anaconda
generalizes python virtual environments to be useful for non-python
programs, which is a *huge* deal, IMO. It also includes a distribution
system that's pretty easy to add to, an example of which is the url above,
where anyone can now install a linux build of avogadro with a single
command.
There are two files you need to specify to build a conda package. First,
you need the meta.yaml file, which describes which packages are required,
and where to get the source code. For my avogadro build, this looks like:
package:
name: avogadro
version: "v1.2.0"
source:
git_url: https://github.com/cryos/avogadro
requirements:
build:
- pkg-config
- qt
- eigen
- openbabel
- sip
run:
- openbabel
- eigen
- qt
about:
home: http://avogadro.cc
license: GPL-2.0
You also need a build.sh script. For my avogadro build this looks like:
rm -f CMakeCache.txt
# Environment created with:
# conda create -n avo27 pkg-config qt=4 eigen openbabel sip
# (removing numpy+boost specifically so that python doesn't get configured)
mkdir build
cd build
cmake \
-D CMAKE_PREFIX_PATH=$PREFIX \
-D CMAKE_INSTALL_PREFIX=$PREFIX \
-D EIGEN3_INCLUDE_DIR=$PREFIX/include/eigen3 \
-D USE_SYSTEM_YAEHMOP=ON \
..
make
make install
That's it!
On Wed, Apr 19, 2017 at 10:58 AM Rick Muller <rpmul...@gmail.com> wrote:
> I ended up setting -D USE_SYSTEM_YAEHMOP=ON, which stopped the configure
> process from trying to re-download the tarball. Don't know why this is
> hanging when I run cmake from conda build, but it didn't do it when I ran
> cmake by hand. Probably has something to do with Sandia's proxies.
>
> On Wed, Apr 19, 2017 at 12:21 PM Rick Muller <rpmul...@gmail.com> wrote:
>
>> Still working out the wrinkles, but I'll post everything as soon as I get
>> them ironed out.
>>
>> Quick question: anyone know how to turn off the download of yaehmop? The
>> download is hanging for me, and I'd like to simply turn it off for the time
>> being.
>>
>> Rick
>>
>> On Wed, Apr 19, 2017 at 10:13 AM Marcus D. Hanwell <
>> marcus.hanw...@kitware.com> wrote:
>>
>>> On Wed, Apr 19, 2017 at 7:17 AM, Rick Muller <rpmul...@gmail.com> 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
>>>> afternoon. If all goes well, I'll post the recipe here. It's pretty easy.
>>>>
>>>> I am pleased to hear it worked out, and would appreciate a copy of the
>>> build script. I will see if I can take a look at Conda soon as I would like
>>> to get more familiar with it.
>>>
>>> Marcus
>>>
>>
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