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cctbx
Computational Crystallography Toolbox
The simtbx tests `tst_nanoBragg_basic.py` and `tst_nanoBragg_pilatus.py` do not appear to be complete. In both cases the `tst_all()` function exits before a comparison is made between the simulation and the expected...
As part of making CCTBX-based software compile with C++11, it looks like we need to update our checkout of clipper to the latest version. http://www.ysbl.york.ac.uk/~cowtan/clipper/clipper.html As a side note, is...
At: https://github.com/cctbx/cctbx_project/wiki/cctbx-Developer-Guidance Contains e.g. "Printing output Use `print >> log, bla` and not `print bla` . Use show function to print a summary or result of code execution instead of...
loads of tests still failing on python 3. This one is run by azure: https://dev.azure.com/cctbx/cctbx_project/_build/results?buildId=184 `libtbx.python smtbx/refinement/restraints/tests/tst_restraints.py --verbose --scatterers=5 --resolution=0.2` ``` Standard error: Traceback (most recent call last): File "/__w/1/modules/cctbx_project/smtbx/refinement/restraints/tests/tst_restraints.py",...
loads of tests still failing on python 3. This one is run by azure: https://dev.azure.com/cctbx/cctbx_project/_build/results?buildId=184 ``` Standard error: Traceback (most recent call last): File "/__w/1/modules/cctbx_project/boost_adaptbx/tests/tst_python_streambuf.py", line 7, in import StringIO...
loads of tests still failing on python 3. This one is run by azure: https://dev.azure.com/cctbx/cctbx_project/_build/results?buildId=184 ``` Standard error: Traceback (most recent call last): File "/__w/1/modules/cctbx_project/cctbx/regression/tst_xray.py", line 1465, in run() File...
loads of tests still failing on python 3. This one is run by azure: https://dev.azure.com/cctbx/cctbx_project/_build/results?buildId=184 ``` Standard error: Traceback (most recent call last): File "/__w/1/modules/cctbx_project/cctbx/xray/boost_python/tst_xray.py", line 2010, in run() File...
loads of tests still failing on python 3. This one is run by azure: https://dev.azure.com/cctbx/cctbx_project/_build/results?buildId=184 ``` Standard error: Traceback (most recent call last): File "/__w/1/modules/cctbx_project/iotbx/pdb/tst_pdb.py", line 811, in run() File...
```from __future__ import print_function from cctbx import crystal, uctbx, sgtbx uc = uctbx.unit_cell((82, 82, 87, 90, 90, 120)) cs = crystal.symmetry(unit_cell=uc, space_group_info=sgtbx.space_group_info("P3")) for i in range(10): cb_op = cs.change_of_basis_op_to_minimum_cell() cs...
in a python 3 environment run eg. ``` $ labelit.png dials_regression/image_examples/DESY_ID141/q210_2_001.img Traceback (most recent call last): File "cctbx_project/iotbx/command_line/detector_image_as_png.py", line 76, in run(sys.argv[1:]) File "cctbx_project/iotbx/command_line/detector_image_as_png.py", line 33, in run C =...