Tyler Reddy edited this page May 5, 2015 · 2 revisions


  • 0.6.0 release
  • added KDTree and Neighbour searching code from Biopython for faster distance selections: used for AROUND selections; POINT is using distance matrix by default as this is faster. This can be configured with core.flags
  • core.flags infrastructure to tweak behaviour at run time
  • updated LICENSE file with Biopython License
  • some selections for nucleic acids
  • completely reorganized directory structure to make enhancements easier to incorporate
  • FIXED (partial): Issue 18 (Timeseries from a universe.segID selection, reported by lordnapi)
  • FIXED: Issue 19 (Timeseries collections were broken, reported by Jiyong)
  • can write single frames as pdb or crd (AtomGroup gained the write() method)
  • improved installation
    • EasyInstall (setuptools) support (FIXED Issue 16)
    • better instructions in INSTALL
    • slightly better handling of the configuration of the fast linear algebra libs via the setup.cfg file

Project Information

GNU GPL v2 code license
Labels: python, molecular dynamics, analysis, DCD, CHARMM, LAMMPS, NAMD, Gromacs, computer simulation, atoms, coordinates, trajectory, XTC, Library, object-oriented
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