Jacob Gissinger
Jacob Gissinger
@sjplimp it is already clear that this is much cleaner approach than previous attempts. Would you like to take a look at these initial changes?
> @jrgissing can you update this PR with the latest master? done!
@sjplimp those edits look good, I'll add some specific comments/replies soon > In the Howto.rst, do you think it should be under Settings or Force Fields? I think putting it...
> (1) In the doc pages I edited I thought a labelmap (with an ID) was for a single type, e.g. one labelmap for atom types, another for bond types,...
@sjplimp I am coming across some possible ambiguities while thinking about incomplete maps, especially when reading multiple files. For example, if the first data file has this label map 1...
> @jrgissing I thought incomplete maps were already allowed with the labelmap command? So I was just suggesting also allowing the same in a data file. Your syntax for "2"...
> @jrgissing In this initial patch release if you want to require complete maps, that is fine. And think about incomplete as a future enhancement. In general I do think...
currently all maps do not need to be complete before a run, perhaps mostly because no commands really use them yet
> @jrgissing Can you also update the `mass command` to accept type label as well? I think it will be very convenient to have that, currently, it is not easy...
@akohlmey @sjplimp the recent updates to data file parsing (#3072) modifies some of the same code as this PR, so a few merge conflicts will have to be resolved for...