Start to tests for bootstrap init

Author: dwhswenson

paths_cli/tests/commands/test_bootstrap_init.py

@@ -0,0 +1,65 @@
+import pytest
+from click.testing import CliRunner
+from unittest.mock import patch
+
+from paths_cli.commands.bootstrap_init import *
+import openpathsampling as paths
+
+def print_test(init_frame, network, engine, transition, output_storage):
+    print(init_frame.__uuid__)
+    print(network.__uuid__)
+    print(engine.__uuid__)
+    # apparently transition UUID isn't preserved, but these are?
+    print(transition.stateA.__uuid__)
+    print(transition.stateB.__uuid__)
+    print([e.__uuid__ for e in transition.ensembles])
+    print(isinstance(output_storage, paths.Storage))
+
+@patch('paths_cli.commands.bootstrap_init.bootstrap_init_main', print_test)
+def test_bootstrap_init(tis_fixture):
+    scheme, network, engine, init_conds = tis_fixture
+    runner = CliRunner()
+    with runner.isolated_filesystem():
+        storage = paths.Storage("setup.nc", 'w')
+        storage.save(init_conds)
+        for obj in tis_fixture:
+            storage.save(obj)
+
+        storage.tags["init_snap"] = init_conds[0][0]
+        storage.close()
+
+        results = runner.invoke(bootstrap_init, [
+            'setup.nc',
+            '-o', 'foo.nc',
+            '--initial-state', "A",
+            '--final-state', "B",
+            '--init-frame', 'init_snap',
+        ])
+
+        transitions = list(network.transitions.values())
+        assert len(transitions) == 1
+        transition = transitions[0]
+        stateA = transition.stateA
+        stateB = transition.stateB
+        ensembles = transition.ensembles
+
+        expected_output = (
+            f"{init_conds[0][0].__uuid__}\n{network.__uuid__}\n"
+            f"{engine.__uuid__}\n"
+            f"{stateA.__uuid__}\n{stateB.__uuid__}\n"
+            f"{[e.__uuid__ for e in ensembles]}\n"
+            "True\n"
+        )
+        assert results.exit_code == 0
+        assert results.output == expected_output
+
+
+def test_bootstrap_init_main(tis_fixture, tmp_path):
+    scheme, network, engine, init_conds = tis_fixture
+    init_frame = init_conds[0][0]
+    assert len(network.transitions) == 1
+    transition = list(network.transitions.values())[0]
+    output_storage = paths.Storage(tmp_path / "output.nc", mode='w')
+    init_conds, bootstrapper = bootstrap_init_main(init_frame, network,
+                                                   engine, transition,
+                                                   output_storage)

paths_cli/tests/conftest.py

@@ -58,3 +58,11 @@ def tis_network(cv_and_states):
                                           [0.0, 0.1, 0.2])
     network = paths.MISTISNetwork([(state_A, interfaces, state_B)])
     return network
+
+@pytest.fixture
+def tis_fixture(flat_engine, tis_network, transition_traj):
+    paths.InterfaceSet._reset()
+    scheme = paths.DefaultScheme(network=tis_network,
+                                 engine=flat_engine)
+    init_conds = scheme.initial_conditions_from_trajectories(transition_traj)
+    return (scheme, tis_network, flat_engine, init_conds)