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cctbx
Computational Crystallography Toolbox
Fix a couple of places in `mmtbx.scaling` where the attribute of a class, initially set to `None`, is implicitly expected to have since become an `int`. There are seemingly valid...
Navigating to the downloads page (https://cci.lbl.gov/cctbx_build/), which is linked to on the main doc page (https://cci.lbl.gov/docs/cctbx/getting_started/) has nothing available to download. (See attached screenshot) I also tried building using the...
On Perlmutter and friends, run_tests_parallel runs tests in parallel, but all tests are run on just one core. I created a small reproducer that narrows it down to certain module...
- bootstrap.py always checks out the full repository - the azure runner is severely disk limited, so the '.git' directories are deleted again - kokkos needs git information to be...
I get the following error when trying to convert reflections in an MTZ file to a png image: ``` $ cctbx.precession_view 7jun_-1.8.mtz labels=F-calc,PHIF-calc postscript=False output_file=7jun_-1.8.png Traceback (most recent call last):...
Hello, it seems that with the news version of boost we also require c++14 It seems to me that using C++14 is more futur proof than relying on an older...
I have install the cctbx through Conda package manager and obtain the package of fable on Windows System, but I don't know how to use it to transform my Fortran...
When I try the following (version 2023.05): ``` from iotbx.pdb.fetch import fetch from libtbx.utils import Sorry, null_out data = fetch(id="7QRZ",log=null_out(),format="pdb", local_cache=None) pdb_in = iotbx.pdb.hierarchy.input(pdb_string=data.read()) ``` I get the following error:...
This is inconsistent with the two licenses and thus means that open source users cannot run tests https://github.com/cctbx/cctbx_project/commit/e89297fb8c5440b870fb828ef3ec6cfeab3acffe (h/t to @ndevenish for identifcation) @terwill I think you added this? So...
Hi, I've installed cctbx-base using conda. I copied `chem_data` directory to `${CONDA_PREFIX}/lib/python3.11/site-packages/` and i had to export the variable `$CLIBD_MON` for the monomers library. I'm trying to run the following...
