python_packaging/test/test_fr04.py

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  34
  35 """Test gmxapi functionality described in roadmap.rst."""
  36
  37 import pytest
  38
  39 import gmxapi as gmx
  40 from gmxapi.version import has_feature
  41
  42 @pytest.mark.skipif(not has_feature('fr4'),
  43                    reason="Feature level not met.")
  44 def test_fr4():
  45     """FR4: Dimensionality and typing of named data causes generation of correct work topologies."""
  46     N = 10
  47     simulation_input = gmx.read_tpr(initial_tpr)
  48
  49     # Array inputs imply array outputs.
  50     input_array = gmx.modify_input(
  51         simulation_input, params={'tau-t': [t / 10.0 for t in range(N)]})
  52
  53     md = gmx.mdrun(input_array)  # An array of simulations
  54
  55     rmsf = gmx.commandline_operation(
  56         'gmx',
  57         'rmsf',
  58         input={
  59             '-f': md.output.trajectory,
  60             '-s': initial_tpr
  61         },
  62         output={'-o': gmx.FileName(suffix='.xvg')})