lgsmith
lgsmith
**Describe the bug** When loos can't open a file, it emits an error. For the last several months, it has emitted errors with unicode that don't print properly to terminal....
**Describe the bug** The tool `contact_distance.py`, while having apparently correct usage of the description and fullhelp strings used to initialize loos options, is unable to print the fullhelp. Instead, it...
**Is your feature request related to a problem? Please describe.** Not so much a problem as an expansion. Right now PLUMED often is used to perform analysis, and often it...
Hello, I updated my computer earlier today. I'm on Kubuntu 22.04, kernel version 6.5.0-15-generic (64-bit). I went to connect with my work vpn, which I use this app to connect...
## Describe the bug When I splat a list of PDBs into `pyloos.VirtualTrajectory`'s init method, I get a `loos.loos.FileOpenError: Error while opening some_random_pdb.pdb` file open error on a particular structure,...
## Is your feature request related to a problem? Please describe I often run into situations where I need to break up an AG into alt-loc sets, and one can't...
### Issue summary GNINA appears to remove non-polar hydrogens, even when these are present in the ligand SDF provided to the code. I have set up input SDFs such that...
## Is your feature request related to a problem? Please describe I just like to be able to check the software version from the python import, as opposed to querying...
## Describe the bug I get a: ``` terminate called after throwing an instance of 'std::out_of_range' what(): Bad index for an atom Aborted (core dumped) ``` from trying to read...