tests for pathsampling

Author: dwhswenson

paths_cli/commands/pathsampling.py

@@ -15,15 +15,15 @@
 @SCHEME.clicked(required=False)
 @INIT_CONDS.clicked(required=False)
 @N_STEPS_MC
-def path_sampling(input_file, output_file, scheme, init_conds, nsteps):
+def pathsampling(input_file, output_file, scheme, init_conds, nsteps):
     """General path sampling, using setup in INPUT_FILE"""
     storage = INPUT_FILE.get(input_file)
-    path_sampling_main(output_storage=OUTPUT_FILE.get(output_file),
-                       scheme=SCHEME.get(storage, scheme),
-                       init_conds=INIT_CONDS.get(storage, init_conds),
-                       n_steps=nsteps)
+    pathsampling_main(output_storage=OUTPUT_FILE.get(output_file),
+                      scheme=SCHEME.get(storage, scheme),
+                      init_conds=INIT_CONDS.get(storage, init_conds),
+                      n_steps=nsteps)
 
-def path_sampling_main(output_storage, scheme, init_conds, n_steps):
+def pathsampling_main(output_storage, scheme, init_conds, n_steps):
     import openpathsampling as paths
     init_conds = scheme.initial_conditions_from_trajectories(init_conds)
     simulation = paths.PathSampling(
@@ -37,6 +37,6 @@ def path_sampling_main(output_storage, scheme, init_conds, n_steps):
     return simulation.sample_set, simulation
 
 
-CLI = path_sampling
+CLI = pathsampling
 SECTION = "Simulation"
 REQUIRES_OPS = (1, 0)

paths_cli/tests/commands/test_equilibrate.py

@@ -1,6 +1,6 @@
 import os
 import pytest
-from unittest.mock import patch, MagicMock
+from unittest.mock import patch
 import tempfile
 from click.testing import CliRunner
 

paths_cli/tests/commands/test_pathsampling.py

@@ -0,0 +1,45 @@
+import os
+import pytest
+from unittest.mock import patch
+import tempfile
+from click.testing import CliRunner
+
+import openpathsampling as paths
+
+from paths_cli.commands.pathsampling import *
+
+def print_test(output_storage, scheme, init_conds, n_steps):
+    print(isinstance(output_storage, paths.Storage))
+    print(scheme.__uuid__)
+    print(init_conds.__uuid__)
+    print(n_steps)
+
+@patch('paths_cli.commands.pathsampling.pathsampling_main', print_test)
+def test_pathsampling(tps_fixture):
+    scheme, _, _, init_conds = tps_fixture
+    runner = CliRunner()
+    with runner.isolated_filesystem():
+        storage = paths.Storage("setup.nc", 'w')
+        for obj in tps_fixture:
+            storage.save(obj)
+        storage.tags['initial_conditions'] = init_conds
+
+        results = runner.invoke(pathsampling, ['setup.nc', '-o', 'foo.nc',
+                                               '-n', '1000'])
+        assert results.exit_code == 0
+        expected_output = (f"True\n{scheme.__uuid__}\n{init_conds.__uuid__}"
+                           "\n1000\n")
+        assert results.output == expected_output
+
+
+def test_pathsampling_main(tps_fixture):
+    scheme, _, _, init_conds = tps_fixture
+    with CliRunner().isolated_filesystem():
+        storage = paths.Storage("tps.nc", mode='w')
+        final, sim = pathsampling_main(storage, scheme, init_conds, 10)
+        assert isinstance(final, paths.SampleSet)
+        assert isinstance(sim, paths.PathSampling)
+        assert len(storage.steps) == 11
+        assert len(storage.schemes) == 1
+
+