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35 """Test gmxapi functionality described in roadmap.rst."""
40 from gmxapi
.version
import has_feature
42 @pytest.mark
.skipif(not has_feature('fr10'),
43 reason
="Feature level not met.")
45 """FR10: 10: fused operations for use in looping constructs
47 * gmx.subgraph fuses operations
48 * gmx.while creates an operation wrapping a dynamic number of iterations of a subgraph
50 train
= gmx
.subgraph(variables
={'conformation': initial_input
})
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(
62 params
=train
.training_potential
.output
.alpha
)
63 train
.conformation
= md
.output
.conformation
65 train_loop
= gmx
.while_loop(
67 condition
=gmx
.logical_not(train
.is_converged
))