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Version 2.0.4

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@mlund mlund released this 16 Dec 20:02
· 1211 commits to master since this release
  • overlap check with non-cuboidal simulation containers
  • individual energy terms are timed
  • moleculelist: FASTA sequence loader
  • pivot: optimised energy evaluation
  • bonded: optimisation of energy calculation
  • nonbonded: control of OpenMP behaviour
  • conda builds with OpenMP on Linux_x64 (not yet on osx)
  • added chargemove
  • added reactioncoordinate analysis
  • added sanity analysis
  • new reaction coordinates:
    • atom: charge
    • molecule: COM, number of atoms, net charge, dipole moment, angle, muangle
    • system: radius
  • polymers example/test
  • improved documentation
  • fix translational moves on sphere/disc/line (needed for Dynamic MC)
  • multiple minor fixes