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This is a large PR but it's mostly concerns file moves and consequent update of the import statements.

  • modules in src.haddock where moved to its corresponding place under libs, as discussed.
  • the cns related python code was moved to libcns.
  • a new cns/ folder now has CNS-related files and does not contains any python. Hence, previous data.toppar/ was moved to cns.toppar. In the future, modular CNS scripts can go here too.
  • definitions were moved to core/: exceptions.py, defaults.py, cns_paths.py
  • HADDOCK3 paths are now independent from modules (decoupled) and defined lib-wide under __init__
  • path definitions pointing to CNS files were improved (see core.cns_paths.py)
  • PDBFactory is now libpdb

@joaomcteixeira joaomcteixeira added the enhancement Improving something in the codebase label Sep 7, 2021
@joaomcteixeira joaomcteixeira self-assigned this Sep 7, 2021
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You can better see the result of this PR if you navigate the branch -> https://github.com/joaomcteixeira/haddock3/tree/libpdb/src/haddock

@joaomcteixeira joaomcteixeira merged commit cb2b2d3 into haddocking:main Sep 9, 2021
@joaomcteixeira joaomcteixeira deleted the libpdb branch September 9, 2021 11:07
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