python_packaging/test/test_fr10.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('fr10'),
  43                    reason="Feature level not met.")
  44 def test_fr10():
  45     """FR10: 10: fused operations for use in looping constructs
  46
  47     * gmx.subgraph fuses operations
  48     * gmx.while creates an operation wrapping a dynamic number of iterations of a subgraph
  49     """
  50     train = gmx.subgraph(variables={'conformation': initial_input})
  51     with train:
  52         myplugin.training_restraint(
  53             label='training_potential',
  54             params=my_dict_params)
  55         modified_input = gmx.modify_input(
  56             input=initial_input, structure=train.conformation)
  57         md = gmx.mdrun(input=modified_input, potential=train.training_potential)
  58         # Alternate syntax to facilitate adding multiple potentials:
  59         # md.interface.potential.add(train.training_potential)
  60         brer_tools.training_analyzer(
  61             label='is_converged',
  62             params=train.training_potential.output.alpha)
  63         train.conformation = md.output.conformation
  64
  65     train_loop = gmx.while_loop(
  66         operation=train,
  67         condition=gmx.logical_not(train.is_converged))