cctbx_project
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cctbx
Computational Crystallography Toolbox
Hello, I am preparing a cctbx package with annlib_adaptbx embeded. My question is how can I build this adaptbx without the annlib which is already available at the system level...
To support mmCIF restraint dictionaries containing nuclear X-H distances (on top of e-cloud distances in `_chem_comp_bond/value_dist`) as ``` _chem_comp_bond/value_dist_nucleus ``` instead of ``` _chem_comp_bond/value_dist_neutron ``` (ie restraint dictionaries coming from...
Recent commits are hitting test failures for `xfel_psana_centos_7 python3.9` on step "Configure and build" with tracebacks that look like this: Traceback ``` Traceback (most recent call last): File "../modules/cctbx_project/libtbx/configure.py", line...
This adds an optimized, debranched version of the nanoBraggSpotsKernel to simtbx/gpu. This allows better comparison between CUDA and KOKKOS now that both use a debranched Kernel. Previously, CUDA was using...
Saw a while ago on DIALS, but intermittently. It seems to have come back: https://github.com/dials/dials/issues/1460 Reproducible directly for me with conda-forge `cctbx=2022.1` on macOS Big Sur 11.5.2/arm64: ``` $ mamba...
The [Seitz notation](https://www.cryst.ehu.es/cryst/seitz_help.html) is widely used in crystallographic symmetry analysis based on group theory. In nature, as represented [here](https://www.youtube.com/watch?v=nEP-w51oTn0) and [here](https://www.youtube.com/watch?v=Xu7uEIU4ZDU) on YouTube, all the operations represented by Seitz notation...
I have files named: `random_start/test_raf/Cocoa_proc/int-2-Cocoa_3_37023.pickle` because of the 'tar' in start mod_input keeps trying to open the pickles as tar. https://github.com/cctbx/cctbx_project/blob/c6e33af78a268d0d867080fcb70ae0b682d1e133/prime/postrefine/mod_input.py#L598 A solution would be to look for ``` if...
Hi, When I install with `conda create -n my_env -c conda-forge cctbx-base`, modules `probe`, `reduce`, and `chem_data` are not being installed. Is there a way of installing them in the...
In the `unit_cell_info` function in `cluster_groups.py`, text output is collated into an output string, except in one instance, where `print` is called: https://github.com/cctbx/cctbx_project/blob/84778b7104931a7c905c90744cb310c7dad9d06f/xfel/clustering/cluster_groups.py#L35 This becomes an issue when trying to...
