Chris Jones
Chris Jones
Add packmol_args parameter to packing fucntions. Allows user to give additional commands to PACKMOL.
Ok, I added doc strings and a unit test. The best way to test is to check the PACKMOL input file, which the easiest way to access is by causing...
Add packmol_args parameter to packing fucntions. Allows user to give additional commands to PACKMOL.
Just as a quick update on this...I kind of got stuck on figuring out how to handle parsing through _**all**_ of the different commands allowed by PACKMOL (there are a...
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...
Also, I think it is worth mentioning that after talking with Jenny a bit about this change, she offered an alternative approach that greatly reduced the amount of if/else statements....
@justinGilmer Since this involves a slight API change, should I add behaviour to handle the original case of `fix_orientation` not being iterable? If the user passes `fix_orientation=True` then it will...
I _think_ this is ready. Per a conversation with @daico007 I left the original `test_rotate` and `test_no_rotate` which will still test for `fix_orientation = (False, False, False) or (True, True,...
I looked into the logs after the failed tests. It looks like `test_specify_axis` is running and passing 6 times as expected, but it also looks like `test_rotate` and `test_no_rotate` are...
Oops, I've never used anything other than `fill_box` within `packing.py`, so I totally forgot about the other fill functions available; all of which have a `fix_orientation` parameter. Obviously I think...
Since the `packmol_constrain` function is strictly a behind-the-scenes function, should I rename it to `_packmol_constrain` and move it below the user-facing functions?
> Ok I found a couple more cases that are unexpected. It's a little unclear what the accepted types and shapes of the `fix_orientation` arg are. It would be good...