rsexton2

PCA not showing progress bar on mean structure calculation

2

## Expected behavior ## Progress bar should be shown when computing mean structure for PCA when `verbose=True`. ## Actual behavior ## Progress bar is shown for PCA calculation but not...

"No such group" during solvation step with octanol and charged solute

2

I'm trying to run mdpow-equilibrium --solvent octanol glyh101.yml I did the same with --solvent water and had no issues. I copied the runinput.yml from the templates and made a few...

When loading a large trajectory I receive the error ``` --------------------------------------------------------------------------- MemoryError Traceback (most recent call last) /tmp/ipykernel_1511828/2176272352.py in ----> 1 li.collect_residue_contacts() ~/Library/miniconda3/envs/BALMP/lib/python3.9/site-packages/pylipid/api/api.py in collect_residue_contacts(self) 331 for traj_idx in trange(len(self._trajfile_list),...