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During a recent experiment, a very dense dataset was collected, including many lattices per frame. Usually, during XFEL processing the import, find spots, index, refine and integrate steps take rough…
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Hello,
I try to build an official package of dials for Debian. So I need to use all system libraries.
I would like your advice in order to build it the right way.
I already face a few issues.
…
picca updated
10 months ago
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Avoid expecting the user to set `export PROGRAM_COMMAND=` as much as possible. Try to auto detect.
edit:
- [x] xtb
- [x] mopac
- [ ] orca
- [ ] terachem
hokru updated
7 months ago
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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
/https://trac…
picca updated
2 years ago
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I have a question about recent change in bulk solvent scaling by @pafonine
In the `k_mask_grid_search()` we find new `k_mask` and corresponding `k_isotropic` in resolution shells via grid search.
…
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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 (package libaa-dev).…
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In order to support crystal-contact interactions, the entire contact networks need to be expanded all the way into neighboring molecules, not just the first contact for initial H placements, and that …
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This is related to #201 but with a bit more details. First of all the library cannot be built with newer that VS2008 (over 10 years old!) compilers on Windows, then the problem comes with it when the …
pcxod updated
5 years ago
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When I try to depende on pycbf with the egg name, I get this error message
```sh
I: pybuild base:232: python3.9 setup.py clean
error in cctbx setup command: 'install_requires' must be a string o…
picca updated
9 months ago
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FormatNexus appears to use incorrect depends_on logic to determine whether or not it is a still:
https://github.com/dials/dxtbx/blob/2caec59df9e63219892e152d47dbdef2afc845f4/format/FormatNexus.py#L…