tests for equilibrate command

Author: dwhswenson

paths_cli/tests/commands/test_equilibrate.py

@@ -0,0 +1,53 @@
+import os
+import pytest
+from unittest.mock import patch, MagicMock
+import tempfile
+from click.testing import CliRunner
+
+from paths_cli.commands.equilibrate import *
+
+import openpathsampling as paths
+
+def print_test(output_storage, scheme, init_conds, multiplier, extra_steps):
+    print(isinstance(output_storage, paths.Storage))
+    print(scheme.__uuid__)
+    print(init_conds.__uuid__)
+    print(multiplier, extra_steps)
+
+
+@patch('paths_cli.commands.equilibrate.equilibrate_main', print_test)
+def test_equilibrate(tps_fixture):
+    # integration test (click and parameters)
+    scheme, network, engine, 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(
+            equilibrate,
+            ["setup.nc", "-o", "foo.nc"]
+        )
+        out_str = "True\n{schemeid}\n{condsid}\n1 0\n"
+        expected_output = out_str.format(schemeid=scheme.__uuid__,
+                                         condsid=init_conds.__uuid__)
+        assert results.exit_code == 0
+        assert results.output == expected_output
+
+def test_equilibrate_main(tps_fixture):
+    # smoke test
+    tempdir = tempfile.mkdtemp()
+    store_name = os.path.join(tempdir, "equil.nc")
+    try:
+        storage = paths.Storage(store_name, mode='w')
+        scheme, network, engine, init_conds = tps_fixture
+        equilibrated, sim = equilibrate_main(storage, scheme, init_conds,
+                                             multiplier=1, extra_steps=1)
+        assert isinstance(equilibrated, paths.SampleSet)
+        assert isinstance(sim, paths.PathSampling)
+    finally:
+        if os.path.exists(store_name):
+            os.remove(store_name)
+        os.rmdir(tempdir)

paths_cli/tests/commands/test_visit_all.py

@@ -17,15 +17,6 @@ def print_test(output_storage, states, engine, initial_frame):
     print(initial_frame.__uuid__)
 
 
-@pytest.fixture()
-def tps_fixture(flat_engine, tps_network_and_traj):
-    network, traj = tps_network_and_traj
-    scheme = paths.OneWayShootingMoveScheme(network=network,
-                                            selector=paths.UniformSelector(),
-                                            engine=flat_engine)
-    init_conds = scheme.initial_conditions_from_trajectories(traj)
-    return (scheme, network, flat_engine, init_conds)
-
 @pytest.fixture()
 def visit_all_fixture(tps_fixture):
     scheme, network, engine, init_conds = tps_fixture

paths_cli/tests/conftest.py

@@ -23,3 +23,12 @@ def tps_network_and_traj():
     init_traj = make_1d_traj([-0.1, 0.1, 0.3, 0.5, 0.7, 0.9, 1.1],
                              [2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0])
     return (network, init_traj)
+
+@pytest.fixture
+def tps_fixture(flat_engine, tps_network_and_traj):
+    network, traj = tps_network_and_traj
+    scheme = paths.OneWayShootingMoveScheme(network=network,
+                                            selector=paths.UniformSelector(),
+                                            engine=flat_engine)
+    init_conds = scheme.initial_conditions_from_trajectories(traj)
+    return (scheme, network, flat_engine, init_conds)