Katharina Ueltzen
Katharina Ueltzen
Hi @janosh thanks for the quick reply and your interest! It will take some time though as I now first want to finish including and testing other neighbor determination algorithms...
Hi, it seems to be a precision issue of site O3. If you parse the structure with default settings and have a look at the distance matrix, you can see...
Hey @shyuep @mkhorton @janosh this is ready to be reviewed.
> Yes, I agree. I'm not sure if there should even be a `HermannMauguinSymbol` class that can handle parsing logic, convert to/from full, short and extended symbols, etc. Perhaps we're...
Actually, there are still open questions and I would appreciate feedback on them by @shyuep or @janosh : If we decide on the standard Hermann-Mauguin symbol as the `symbol` attribute,...
> Many thanks for this @kaueltzen! > > In case it is helpful in future, adding a note that the `maggroups` module in pymatgen uses a different dataset (from ISO-MAG,...
Hey, while working on the new `PointGroup` class method `from_space_group()`, I found another bug in `SpaceGroup` referenced here: #3862 which is also important for this PR. What are your thoughts...
Another minor issue: the space group types I2_12_12_1 and P2_12_12_1 are mapped onto I/P2_12_121 in `SpaceGroup.full_sg_mapping` , the wrong key is also there in `SpaceGroup.sg_encoding` . Will fix that as...
Hey @mkhorton @shyuep this is ready to be reviewed.
> It is just a switch to a src based layout. Once you move the files, the conflicts should be simple to resolve. Hey @shyuep @mkhorton the merge conflicts have...