Andrius Merkys
Andrius Merkys
In #196 @rartino and I discussed the need to have a `structures` property for reduced (a.k.a. fractional) atom coordinates. This PR introduces `fractional_site_positions` among the standardized properties. I have copied...
OPTIMADE specification v1.0.0 contains quite vague guidelines about allowed values for chemical symbols. Implicitly it is understood that they are symbols from the periodic table. However, deuterium (`D`) and tritium...
While thinking about boolean representation in queries in #345, I noticed the filter language does not have provisions to use `IS KNOWN`/`IS UNKNOWN` in list comparisons. I think filter grammar...
Maybe this is already too late for v1.0.0++, but later on it may be wise to collect bug fixes to one branch, and new features on another. This way we...
From the specification: > - `assemblies`: this flag MUST be present if the property `assemblies` is present. > - `disorder`: this flag MUST be present if any one entry in...
The COD implementation currently does not handle endpoint URLs with trailing slashes. While this issue is relatively easy to fix on the COD side, I am interested in OPTIMADE's stance...
As of v1.0.0, "5.3.1. Entry Listing URL Query Parameters" says: > The client MAY provide a set of URL query parameters in order to alter the response and provide usage...
OPTiMaDe specification has a section for term definitions. Terms defined there are supposed to be used throughout the document to refer to the same concepts. In discussions with @CasperWA (e.g....
As of v2.5.0, OPSIN outputs kekulized SMILES (`benzene` is translated to `C1=CC=CC=C1`). If the information about the ring aromaticity is known to OPSIN, output of aromatic SMILES (`benzene` translated to...
This PR enables usage of OpenCSV 5.0.