CalCraven
CalCraven
Add packmol_args parameter to packing fucntions. Allows user to give additional commands to PACKMOL.
IMO we don't have to support ALL of the packmol options for now. Even just increasing the number of possible options would give more general support for users. A few...
Would probably need some more discussion here to discuss what patterns might be wanted, as I imagine this is different depending on the pattern. Will close this issue for now...
Do we have a `from_traj` conversion? If so, you could just directly load into mdtraj and then convert to mBuild. But this is an easy addition to the loader as...
How are we looking on this PR? Need any final help/input to gett it merged?
Sounds good. Let me know if you need any help trying anything out. Seems like a lot of issues users have with mBuild are trying to do something complicated with...
Most of what we use are orthogonal boxes, so there might be an issue with triclinic boxes we're not catching. This functionality seems to be supported with [this function](https://github.com/mosdef-hub/mbuild/blob/6ed3435c102cf1ddc3f5a4bffc0fd8609080a3e6/mbuild/formats/lammpsdata.py#L966). Is...
Any updates on this @daico007?
Gotcha yeah, I think this is a worthwhile issue since so many of our workflows are starting to use the loading from SMILES. I'll see if I can generate some...
This is a good first issue for someone to tackle.
#270 and #338 Essentially cover this issue. Combining those issues into this single one, and closing those two, which discuss both directions of this workflow.