Jason Swails
Jason Swails
No, it's not. But it would be easy to add -- it's a simple Python program with no external dependencies.
It's also currently Py2-only, to my knowledge (I don't know if `2to3` will work on it -- I haven't tried).
> The one drawback is that all of the tools in the repo seem to return exit code 1 when called with arguments asking for help, meaning that it's not...
> If this is "stable", it would be great if you can make a GitHub release, which I think will give a stable URL for a stable .zip archive that...
OK, I created a release (I had already created a ParmEd release, so I had a general idea of how to do it). I tagged the version as 14.0 to...
Ack, I'm getting rusty. `parmchk` is actually built with antechamber, so it's already in the current release. As a side note for gccxml, I highly encourage you to use `parmchk2`...
@jchodera -- `parmchk2` is new in AmberTools 14. Junmei presumably did not want to slip in a different algorithm for peoples' existing workflows that would silently give different answers. If...
> Yes, but sometimes people still need to manually access the AMBER files. > For example, Gaff2XML needs gaff.dat Why can't you just specify the path to gaff.dat directly? Why...
Actually, I think `parmchk2` might still rely on `AMBERHOME`... If you can confirm this, I will write an antechamber-like wrapper for `parmchk2` as well.
What is TrajNG? Traj-Next-Gen?