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When using shelxl for refinement, I can't apply a mask in olex2. I get the error:
CANNOT OPEN FILE file.fab
file.fab has the same name as my ins file. I am using the normal version of olex2 that I…
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Hello, good evening. When trying and running CrystalGrower for the cif [5FCINH.zip](https://github.com/user-attachments/files/16488967/5FCINH.zip) I got the following error:
```
Fortran runtime …
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I wonder if it would be possible to read in other shelxl files for example a .lst file rather than just .res. I think this would be a nice feature - to say allow you to easily extract MPLA outputs or …
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Format name: < hkl >
Short description:
Parent URI(s): < >
exactSynonym(s): < >
Specification:
Documentation: < >
Wikipedia: < >
Publication: < >
Data represented:
File extension(s): < hkl…
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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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### Python version
Python 3.10.8
### Pymatgen version
The latest
### Operating system version
_No response_
### Current behavior
The index of the SFAC block (second column) is not compatible wi…
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The small molecule tutorial should end with a viewer showing the structure...
I have never used shelx (or any of the related programs...) so I do not know how to "view" the result...
Not an issue …
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In the 267887 revision of the COD there are over 1000 files that contain the `_exptl_absorpt_special_details` data item, although, no such item is defined in the `CIF_CORE` dictionary.
My initial a…
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**Is your feature request related to a problem? Please describe.**
There are several tests that attempt to find shelxl version by calling `get_xl_version_string()`. If shelxl is not installed, they f…