Antanas Vaitkus

Thank you for providing a potential work-around. However, my intention was to draw attention to this strange behaviour as it is quite unexpected (i.e. no warnings messages or change in...

> So you're saying that the policy should not complain about `eof` without parens? Not exactly. `eof` without parentheses ("`eof`") is already ignored by the policy (as expected). I suggest...

@merkys, as far as I know, the IUCr does not have any such criteria. However, the [ICSD paper](https://journals.iucr.org/j/issues/2019/05/00/in5024/index.html) lists three types of subclasses of theoretical structures: - Predicted (non-existing) crystal...

After some offline discussion with @sauliusg and @merkys we came to the conclusion that there does not seem to be a widely accepted notation that would be both human-readable and...

There is also option 3: 3. IT number, symops list and **one** of [Hall, HM, Schönflies] symbols (the same one for all databases). This way the database implementers only have...

@sauliusg > But what should we do if a client requests both H-M and Hall? If we explicitly choose a single space group symbol notation that all databases should implement...

@merkys I would leave at least the option to provide both of the translations. In the COD there are multiple non-polymeric molecules that spans several unit cells, so both translation...

> > It is always possible to back-translate one of the sites into the primary unit cell without losing the connectivity information. Having both non-zero translation vectors is a matter...

The introduction of the SMILES data type will most likely also require some changes similar to those introduced in PR #444 for the timestamp data type.

@sauliusg I strongly support the regex idea. However, I would also suggest that we limit the numeric part to rational numbers in the form of fractions, i.e. "1/2", but not...