cctbx_project
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cctbx
Computational Crystallography Toolbox
Upon iterating through the name dict, the test for finding the string 'percent' should be on the keys, not the values. Added a line to a test to verify. This...
As discussed on phenixbb: "iotbx.merging_statistics on Python 3: too memory consuming"
I'm getting a segmentation fault at line 348-ish in process_predicted_model.py: # Get a new model new_model = model.as_map_model_manager().model_from_hierarchy( ph, return_as_model = True) Running MacOS High Sierra (10.13.6) - highest available...
The recently released 1.21 version of `numpy` will cause segmentation faults with the `cctbx-base` conda package. This affects Python versions 3.7 through 3.9. Please use version 1.20 until this issue...
Assertion error triggered on deepcopy of model. ``` ~/miniconda3/envs/py39/lib/python3.9/site-packages/mmtbx/model/model.py in __init__(self, model_input, pdb_hierarchy, crystal_symmetry, restraint_objects, monomer_parameters, stop_for_unknowns, log, expand_with_mtrix, skip_ss_annotations) 202 if(pdb_hierarchy is not None): 203 assert model_input is None...
``` if [ -n "$DYLD_FALLBACK_LIBRARY_PATH" ]; then DYLD_FALLBACK_LIBRARY_PATH="$LIBTBX_BUILD/lib:$LIBTBX_BUILD/../conda_base/lib:$DYLD_FALLBACK_LIBRARY_PATH" export DYLD_FALLBACK_LIBRARY_PATH else DYLD_FALLBACK_LIBRARY_PATH="$LIBTBX_BUILD/lib:$LIBTBX_BUILD/../conda_base/lib:/usr/X11/lib:/usr/lib::" export DYLD_FALLBACK_LIBRARY_PATH fi ``` does not do what we would expect ``` silver-surfer viewer :( $ python3 -c...
I've had problems building cctbx with the cma_es package. I'm using an intel compiler, and I am seeing warnings that indicate that this code is not C++11 compliant. I think...
Two rather small changes, probably it's fine to keep in one PR. - Add missing `selection` argument to `scale()` - Initialize `k_overall_best` / `r_best` to match `k_mask_best = 0.0` case...
R-factor of `(f_obs/k, f_model)` is not equivalent to R-factor of `(f_obs, f_model*k)` (where `k` is an array with non-equal elements). Therefore I believe the next snippet contains an error: https://github.com/cctbx/cctbx_project/blob/56dfcc60fdf60647d8e36499e4bebbccc0ec849a/mmtbx/bulk_solvent/scaler.py#L378-L383...