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Documentation: testing pyOZ

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You can test pyOZ using input files that you find in the tests subdirectory of the installation directory. Inputs for several different combinations of interaction potentials are available, together with “benchmark” output data, having the .orig extension. When comparing your results with the template, you should check whether the output correlation functions (cr and gr) agree and whether you are getting the same thermodynamic properties.

For convenience (on Linux/UNIX machines), you can run the _runall.sh shellscript, that will automatically start all calculations for you.

The following test cases are available at the moment:

  • hs – hard spheres with HNC closure (reliable)
  • hs_chg – charged hard spheres with HNC closure (reliable)
  • hs_chg_dip – charged hard spheres + charge/induced dipole interaction with HNC closure
  • hs_py – hard spheres with PY closure (reliable)
  • hs_wrong_step – hard spheres with HNC closure and diameters not a multiple of step size (reliable, but not recommended)
  • lj – Lennard-Jones particles with HNC closure
  • lj_chg – charged Lennard-Jones particles with HNC closure
  • lj_py – Lennard-Jones particles with PY closure
  • pmf_all – charged particles interacting via external potential – PMF – loaded from one file (reliable)
  • pmf_sep – charged particles interacting via external potential – PMF – loaded from multiple files (reliable)

For some of the supported interaction potentials, I don’t have any reliable benchmark data available. In other cases, pyOZ outputs are compared to data coming from trustworthy sources.


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