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Lauenorm only applies the Lorentz correction to .ge input. When it receives input in the text format we use it assumes the correction has been applied elsewhere in the workflow. The correct Lorentz …
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As discussed more than one year ago in http://phenix-online.org/pipermail/cctbxbb/2015-December/001181.html, `phenix.map_value_at_point` (or `eight_point_interpolation` in `maptbx`) does not work wit…
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Aim: Run validation code* at least at every code change/ daily.
Validation code:
Minimal:
- Validation of a single dataset that the minima is within 2 step distance (i.e 0.02, with 0.01 step) w…
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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
…
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The [SMV format](https://strucbio.biologie.uni-konstanz.de/ccp4wiki/index.php/SMV_file_format) is rather ad hoc, with no standardised dictionary of header items. The most common header items were popu…
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When running `flex.reflection_table.match_by_hkle` on two sweeps, the same reflections are matched more than once because they're present in both. Use experiment `id` as key to only match them once.
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See e.g. https://github.com/dials/dials/issues/677
I assert:
A lot of cctbx code uses show() which hard codes the use of printing (to files) which means if you want to re-use the code you (i) ca…
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And - ideally - find a better solution perhaps derived from the load before heat death fixes perhaps with a neat way of having per-experiment wavelengths.
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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 g…
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Hi,
I've installed cctbx-base using conda. I copied `chem_data` directory to `${CONDA_PREFIX}/lib/python3.11/site-packages/` and i had to export the variable `$CLIBD_MON` for the monomers library.…