cache

Pestifer caches expensive-to-parse data so that repeated builds do not have to re-read it each time: the parsed CHARMM force field (topology/parameter data), the built-in PDB repository, and a compact residue-name lookup index. The caches live in a per-user directory and are keyed to the force-field release; they refresh automatically when the underlying resource files change. The cache subcommand lets you inspect and manage them.

status

List the caches currently on disk with their sizes and modification times:

$ pestifer cache status
pestifer cache directory: /home/you/.cache/pestifer
  charmmffcontent              12.8 MB  2026-07-01 09:13
  charmmffresitopcollection    18.6 MB  2026-07-01 09:51
  pdbrepository                 3.1 MB  2026-07-01 09:50
  resnameindex                 19.2 KB  2026-07-06 11:24
  4 file(s), 34.5 MB total

clear

Delete all cache files. This is safe – each cache is rebuilt automatically the next time it is needed (the first build after clearing is slower):

$ pestifer cache clear

rebuild

Force-rebuild every cache from the current resource files, for each installed CHARMM force-field release. Use this after changing the packaged force-field files (it is otherwise unnecessary, since the caches refresh on their own when the resources change):

$ pestifer cache rebuild