cctbx_project
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cctbx
Computational Crystallography Toolbox
Hello, as part of the [Easybuild project](https://github.com/easybuilders) I am in need to build this software, specifically `cctbx-base` from source. I am prepared to take care of all dependencies myself. The...
TLDR; `sys.setdlopenflags(0x100|0x2)` in `import_ext` is causing segfault due to mysterious boost+mpi4py+eigen interactions. This is quite involved, and I have a patch for it, but I would like to get to...
After rebuilding CCTBX on Crusher, importing a kokkos component like `from simtbx.kokkos import gpu_instance` causes errors complaining about undefined symbols: ``` In [1]: from simtbx.kokkos import gpu_instance --------------------------------------------------------------------------- ImportError Traceback...
Work around for when ev11 gets a negative global_sum_of_delta_squared_in_bin for a given bin. The test case I have shows that the refinement takes a bad step giving a high target...
Hello, I uploaded the 2022.7 version of cctbx into Debain, I got a bunch of error when running the test on different architectures. the latest continuous Integration test are here...
On Windows, there is an issue with loading the `gltbx` extensions in Python 3.8 and greater. Python 3.7 is not affected. This is probably due to the change in DLL...
Make phenix.clashscore2 and mmtbx.clashscore2 that uses Probe2 and Reduce2 mmtbx/command_lineclashscore.py is a script that runs mmtbx/programs/clashcore.py. mmtbx/programs/clashscore.py is a script that runs Reduce and Probe on input files and returns...
