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Problem: Derek was trying to construct an `rs.DataSet` object from NumPy arrays (h, k, l, wave, etc.) for unmerged data. The following,
```
ds = rs.DataSet({"H":h, "K":k, "L":l, "WAVE": wave, "d…
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I'm getting this error:
```
File "/opt/xray/ccp4-8.0/lib/python3.7/runpy.py", line 193, in _run_module_as_main
"__main__", mod_spec)
File "/opt/xray/ccp4-8.0/lib/python3.7/runpy.py", lin…
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dials=3.17.0
laue-dials=0.4
When running `laue.integrate` (using e.g the dataset in `/n/hekstra_lab/projects/laue-dials-tests/laue_tutorials/simdhfr/data/bandwidth/shot1/shot_1_#####.cbf`), runnin…
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Many space groups have degenerate choices of origins. Some have only a small number (ie 2) possible origins. Whereas others have a continuum of origins along one or more axis. These are called polar s…
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I have a pseudo-orthorhombic dataset that can be *roughly* solved in P212121 but is not quite right. Trying to find out which axis has the crystallographic symmetry, I tried merging in P2111, P1211 an…
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The target being processed by Jasmin Aschenbrenner is giving problems.
```
Traceback (most recent call last):
File "/dls/science/groups/i04-1/conor_dev/xchem-align/env_xchem_align/lib/python3.10…
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The [small molecule processing tutorial](https://dials.github.io/documentation/tutorials/small_molecule_tutorial.html#exporting) describes export to `.hkl` by going via MTZ then running
```
xia2.to_…
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A `dials.import_mtz` facility would be useful to expose data reduction tools to users who have done the integration outside of DIALS.
**Questions**
- Can we recreate enough of the models from an m…
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We seem to be getting an empty vector back from `molecules_container::get_diff_diff_map_peaks`. Here's the test that is currently failing:
```js
test.skip("Test get_diff_diff_map_peaks", () => {
…
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SIGMAs of some reflections in anomalous_diff.mtz are NaN. Thus, iotbx fails to load the file (e.g. phenix.xtriage and phenix.reflection_file_converter).
To use the file in SHELX, the workaround is a…