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v1.4.0

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@fgrunewald fgrunewald released this 03 Oct 08:55
· 359 commits to master since this release
86473e9

Library Updates:

  • None

Bug Fixes:

  • edges for constraints and angles were not created correctly in gen_coords; now only constraints create edges #243 #242
  • previously two itp files could not be directly connected with gen_params even if the residue graph was correctly supplied; this has been fixed allowing stitching together itp files arbitrarily #247
  • links that affect bonded interactions within a residue were ignored; now they are taken into account #250

Improvements

  • volumes used in the one-bead per residue random-walk can now be defined through an entry in the build_file #237 #241
  • templates for back mapping the one-bead per residue random-walk can now be defined through an entry in the build_file #235 #236
  • input argument of the top-level programs gen_coords, gen_params, gen_seq are exposed which makes them callable from within python scripts #42 #229

Other Changes

  • Create CONTRIBUTING.md #262
  • Create issue templates #263 #268