Jérôme Hénin
Jérôme Hénin
Then Colvars might as well call *itself* repeatedly until it catches up - e.g. wrap `colvarmodule::calc()` into a caller function that calls it as many times as necessary. I'm slightly...
I would certainly mention it in the doc, and add checks for the most important parameters (trajectory output and restart frequency). Anything else is likely to be commensurate to those,...
> @jhenin Although the ABF part is marked as complete, its frequency parameters aren't being checked against the time step factor. > > Shouldn't `sharedFreq` be checked at least? Good...
I think that's right!
I agree. If we make the changes you mention, the main scripts that will break are ours - if we adapt them, I doubt we'll break any other people's workflows,...
I'm affected as well, as the user of an institutional server I have no privileged access to. Is there a reason to believe that the server is misconfigured, without question?...
Thank you for offering, I'll be happy to review and add small contributions to the manuscript.
> ### The problem of `colvardeps` > From the perspective of compiler or interpreter, when constructing the CVC object in `colvar::cvc::cvc`, Colvars is still in the stage of syntax analysis,...
Thanks @HanatoK , I now understand your point better and I fully agree! To move the AST out of colvardeps and allow same-level dependencies, we need to deal with the...
@HanatoK - this is a large and disruptive change set. I think there are items in there that we can agree on. Having an AST alongside the colvardeps class is...