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add examples / testcases #120

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4 of 20 tasks
Marcello-Sega opened this issue Nov 29, 2017 · 0 comments
Open
4 of 20 tasks

add examples / testcases #120

Marcello-Sega opened this issue Nov 29, 2017 · 0 comments
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@Marcello-Sega
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Marcello-Sega commented Nov 29, 2017

Feel free to add to this list:

  • document group.clusters and group.sides (Marcello)
  • add scaling of other algorithms (Marcello)
  • make a more visible example (manual, notebooks, examples) on how to use a trajectory (Gyorgy)
  • add example on how to use DBSCAN (examples) (Gyorgy)
  • test that all examples work (Gyorgy)
  • add example on how to use the extra groups for mixed interfaces (manual, examples, notebooks)
  • add LAMMPS example/testcase (dcd trajectory ?; Marcello, Gyorgy)
  • add NAMD example (Marcello)
  • add an example (with capital letters warning) in the manual on how to load beta factors in multiple frames pdb file (Marcello)
  • document and describe the MonteCarlo normalization (Marcello)
  • Tutorial on Multiple interfaces (layers of CCL4 as seen from interface of water) (Gyorgy)
  • Check that all observables are documented/described
  • Correlation function (variable groups) expand documentation and add Tutorial (Balazs)
  • Add trajectory handling (+discussion of the mechanism) in quicktour (Gyorgy)
  • Add Tutorial about trajectory handling (in detail, including manual procedure) (Gyorgy )
  • Check numbers in micelle tutorial (Marcello)
  • Check centering (Marcello, Gyorgy)
  • mdtraj integration: add an example to the manual
  • related to mdtraj: add an example about how to interact with openMM
  • replace the image in README.md with markdown
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