Joshua S Brown
Joshua S Brown
I was able to get around the issue by explicitly placing the enum value as the argument to nested constructor call here. Though I still think the above should have...
https://github.com/votca/tools/pull/127
@prvn-pa So sorry for the delayed response. Yes, if you work with me we can likely come to a solution. Do you have a way of outputting the overlap coefficients,...
Remind me are the .json files output when the script in this pr is run? Also are you wanting to add the python file into develop or did you just...
I don't think so, I'm in the process of looking at the performance of the HDF5 io. Moving forward it may make sense to move to parallel MPI io instead...
This is great @pgrete! I'll be really glad to see how this does once we get it implemented.
Ok will take a look at this.
@JensWehner this might be related to the xml issue to. https://github.com/votca/tools/pull/74
@junghans where is the topol.tpr file located I don't see it in csg-tutorials/hexane/?
I can't find anywhere that mapx was an actual option? Maybe it was removed at some point, I think that the reason it currently doesn't work is because it is...