Re: [cctbxbb] New cctbx conda packages for testing

Hi, allow to state the obvious: some people might prefer to do conda install -c conda-forge -c cctbx-dev cctbx or conda create -n xxxx -c conda-forge -c cctbx-dev cctbx python=yyyy instead of having cctbx-forge systematically searched into behind their back. Best wishes, Luc

On 20 Mar 2020, at 16:57, Billy Poon wrote:

Hi everyone,

The cctbx package needs dependencies from the conda-forge channel, so your ~/.condarc should have conda-forge somewhere in there. For example, it should have an entry that looks like,

channels: - conda-forge - defaults

That causes conda to look for dependencies in conda-forge before the default channels.

-- Billy K. Poon Research Scientist, Molecular Biophysics and Integrated Bioimaging Lawrence Berkeley National Laboratory 1 Cyclotron Road, M/S 33R0345 Berkeley, CA 94720 Tel: (510) 486-5709 Fax: (510) 486-5909 Web: https://phenix-online.org https://phenix-online.org/

On Fri, Mar 20, 2020 at 12:41 AM Billy Poon mailto:[email protected]> wrote: Hi everyone,

Sorry for the long delay, the current Phenix release and helping out with an experiment at SACLA earlier in the year, took priority. But I have been able to clean up the cctbx conda packages that I built at the end of last year. The major differences are as follows.

1) Windows packages are available for Python 2.7, 3.6, and 3.7. It's not clear why conda-build is having issues with Python 3.8, so I'm still sorting it out. 2) The full repositories are copied now. As a consequence, you'll be able to run some tests like "libtbx.run_tests_parallel module=cctbx nproc=24" and all the tests will run. 3) The LIBTBX_BUILD environment variable is no longer needed, so it is not set on activation of the conda environment. 4) The libtbx.configure and libtbx.refresh commands are removed from the conda package until the ability to configure/build against the conda installation of cctbx is available. Currently, those commands will break the environment.

The linux and macOS packages support Python 2.7, 3.6, 3.7, and 3.8, just like before. The command to create a new environment is,

conda create -n test -c cctbx-dev cctbx python=<python version>

If "python=<python version>" is left out, the default Python version will be 3.8. To install cctbx into the currently active conda environment, the command is,

conda install -c cctbx-dev cctbx

The packages are currently on the cctbx-dev channel, but the goal is to get official packages into conda-forge. To get the cctbx recipe into conda-forge (https://github.com/conda-forge/staged-recipes/pull/10021 https://github.com/conda-forge/staged-recipes/pull/10021), we'll need an official release. I've opened up an issue on GitHub (https://github.com/cctbx/cctbx_project/issues/451 https://github.com/cctbx/cctbx_project/issues/451). Please provide any feedback on the versioning system, release schedule, and anything release related.

Let us know if you're scripts are not working with these packages. Thanks!

-- Billy K. Poon Research Scientist, Molecular Biophysics and Integrated Bioimaging Lawrence Berkeley National Laboratory 1 Cyclotron Road, M/S 33R0345 Berkeley, CA 94720 Tel: (510) 486-5709 Fax: (510) 486-5909 Web: https://phenix-online.org https://phenix-online.org/_______________________________________________ cctbxbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/cctbxbb