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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('fr4'),
43 reason
="Feature level not met.")
45 """FR4: Dimensionality and typing of named data causes generation of correct work topologies."""
47 simulation_input
= gmx
.read_tpr(initial_tpr
)
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
)]})
53 md
= gmx
.mdrun(input_array
) # An array of simulations
55 rmsf
= gmx
.commandline_operation(
59 '-f': md
.output
.trajectory
,
62 output
={'-o': gmx
.FileName(suffix
='.xvg')})