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v1.3.0

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@patrickfuchs patrickfuchs released this 25 May 07:12
· 195 commits to master since this release
  • Complete documentation
  • Accelerate functions within geometry.py with Numba
  • Implement the use of buildH as a module
  • Simplify calculation of CH on an sp3 carbon
  • Use MyST parser for documentation (handles latex equations)
  • Clarify some error messages
  • Fix residue number exceeding 9999
  • Add POPE def and json files
  • Add Notebook01 (basic buildH analysis on a Berger traj)
  • Add Notebook02 (+trajectory output)
  • Add Notebook03 (analysis on a mixture POPC/POPE)
  • Move CHARMM36 POPC validation to Zenodo