Henrik Stooss
Henrik Stooss
@orbeckst I implemented the changed discussed offline. `None` is now the default for `additional_columns` and True parses all columns that are not parsable already. @hmacdope maybe you can take another...
Pinging @hmacdope @orbeckst :)
@schlaicha the changes in this PR have been superseded by #3844.
To add to @jbarnoud's point, some MD softwares treat virtual sites fully implicitly, meaning your trajectory will not contain them. With a TopologyAttribute that one can add to the universe...
@jan-janssen thanks for the swift reply. It is indeed easier for us to put together a "quick and dirty" solution for our use case, since in this particular case we...
Oh I didn't see that one. Yeah that's basically it. With the addition that guessing is broken in a lot of situations. Mass guessing is broken in the ITPParser (#3199...
I'm going to weigh in on this as a user that was pretty frustrated about the guessing: What I found especially awkward about the ITPParser was that it managed to...
I see, this entails a lot of things... Might I propose for the 2.0 release to throw a warning every time a guesser guesses a value, thereby making clear that...