[cctbxbb] New cctbx conda packages for testing

Billy Poon BKPoon at lbl.gov
Fri Mar 20 00:41:06 PDT 2020

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),
we'll need an official release. I've opened up an issue on GitHub (
https://github.com/cctbx/cctbx_project/issues/451). Please provide any
feedback on the versioning system, release schedule, and anything release

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
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