-
As mentioned in #198, support for the CIF format would be a nice addition. This issue collects relevant pointers for development of a CIF loader. One existing python implementation can be found in ASE…
-
In a [comment](https://github.com/aiidateam/aiida-optimade/issues/9#issuecomment-592592026) by @ltalirz in an issue concerning turning AiiDA `CifData` nodes into valid OPTIMADE structures, the notion …
-
This file from the crystallography open database does not render correctly: https://www.crystallography.net/cod/2310564.html
This is what NGL renders.
](https://bioasp.github.io/iggy/guide/guide.html#model) for my application.
To en…
-
The current support for SMB relies on the OS to map the SMB / CIFS folder into the local filesystem.
This usually works, but is complicated in Windows where a service cannot see mounted folders for…
-
When using `verdi data structure export -F cif {pk}`,
using a structure imported as:
```
structure = CifData(file="path/to/file.cif").get_structure()
```
or with other methods, the output is:
``…
-
### Python version
3.11.4
### Pymatgen version
2023.12.18
### Operating system version
Rocky Linux 9.2
### Current behavior
The cif file of the crystal YUTYOC is recognized as the P/6mmm space …
-
### Is there an existing issue for this?
- [X] I have searched the existing issues
### Current Behavior
On a clean system, deployed the latest version of the qbittorrent image, the launch is perfor…
-
Hi all,
I tried looking through the issues to see something in line with my issue, found things that were close.
In my CIF the residue is listed as FE (aka Fe3+).
I'm using the following:
…
-
Spin off from https://github.com/xia2/xia2/issues/534#issuecomment-723886620, timings copied here:
```
$ time dials.export scaled.expt scaled.refl > /dev/null
real 0m18.642s
user 0m11.688s
sys …