Jan-Hendrik Prinz
Jan-Hendrik Prinz
I created a VLEN variable for numpy.float64 like this with the first (and only) dimension unlimited. ``` vlen test(mydim1) var_type: numpy.float64 vlen data type: float64 unlimited dimensions: mydim1 current shape...
Add the testing script from openpathsampling (opentis) and integrate into travis testing.
Just a list of features we think are useful... - support for FeatureTrajectories (I think I had this almost figured out and ready). A clean way to generate Trajectory Files...
@nsplattner @thempel and me were discussing the general recommended flow of data and this is somehow related to the questions in #23 . #### Question In #23 I asked about...
I think that makes sense in our case, but not necessarily for RP compatibility. ### What is the problem? Currently a generator (openmmengine, etc.) oft requires the same files for...
I think that would be a good addition. Currently you submit tasks to the queue and the stand-alone worker grab jobs to complete. The RP implementation with a scheduler requires...
This is interesting for @nuria. Since she already has script to run gromacs we could support these in `adaptivemd`. That should be a quick addition.
An attempt to organise differnt strategies. This is what we used to call the brain.