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TOP files produced by GROMACS typically include ITP files distributed with GROMACS stored in `${GMXDATA}/top`. It might be worth attempting to load files from there if no local file can be found, eg something like:
try:
included_file = open(itp_file)
except FileNotFoundError as e:
included_file = open(f"{sys.env.get("GMXDATA", "")}/{itp_file}")
with included_file as itp_obj:
I think in practice this won't actually allow many more TOP files to be loaded as they also mostly need #IFDEF...#ENDIF handling to deal with position restraints, but it'd be good future proofing.
I think in practice this won't actually allow many more TOP files to be loaded as they also mostly need
#IFDEF...#ENDIF
handling to deal with position restraints, but it'd be good future proofing.Originally posted by @Yoshanuikabundi in #1120 (comment)
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