-
This commit (1689dcc0bba72dff6719974cdb03b0aa5e1a56bd) dropped the `negated()` method from the `gemmi.Op` class. We had been using that method in `reciprocalspaceship` to implement Friedel versions of…
-
![image](https://user-images.githubusercontent.com/35602603/179379919-5d2a3b97-2748-46ff-88ad-c1b123be44e0.png)
running the current version of the experimental branch
-
When converting from a centered spacegroup like C2 to a non-centered one like P1, it is natural to apply a symop like
`gemmi.Op("1/2*x-1/2*y,1/2*x+1/2*y,z")`. When not careful with the input Miller i…
-
I was curious whether it's possible to output MTZ files that support assigning 'crystals' and/or 'projects' to columns (in the sense of https://www.ccp4.ac.uk/html/mtzformat.html). I ran into this iss…
-
the link referring to
http://legacy.ccp4.ac.uk/html/mtzformat.html#coltypes
at https://hekstra-lab.github.io/reciprocalspaceship/api/autoapi/reciprocalspaceship.summarize_mtz_dtypes.html
does …
-
Enhancement suggested by @madanmx in https://github.com/Hekstra-Lab/careless-examples/issues/4
-
Minimal example:
```python
import reciprocalspaceship as rs
ds = rs.DataSet({"int_col": [0, 1, 2, 3]}, dtype="MTZInt")
ds.loc[0, "int_col"] = np.nan
print(ds["int_col"].to_numpy(float))
```
Tra…
-
I just had the unfortunate experience of re-running a cell in a jupyter notebook and regenerating all of my R-free flags 😭. While that is of course totally my fault, I'm also sure I won't be the last …
-
This is way outside of my wheelhouse, but I clicked on our binder link for the first time, and it takes a crazy amount of time (8-10 minutes!) to launch. On our end, I think all we're asking for Binde…
-
If Friedel columns share the same base name with non-Friedel columns, `stack_anomalous` will fail with a cryptic error message.
Here is a minimal example
```python
import reciprocalspaceship as …