tests for precomputing CVs

Author: dwhswenson

paths_cli/tests/test_file_copying.py

@@ -1,11 +1,41 @@
 import os
-
+import tempfile
+from unittest.mock import MagicMock, patch
 import pytest
 
+
+import openpathsampling as paths
+from openpathsampling.tests.test_helpers import make_1d_traj
+
 from paths_cli.file_copying import *
 
 class Test_PRECOMPUTE_CVS(object):
-    pass
+    def setup(self):
+        self.tmpdir = tempfile.mkdtemp()
+        self.storage_filename = os.path.join(self.tmpdir, "test.nc")
+        self.storage = paths.Storage(self.storage_filename, mode='w')
+        snap = make_1d_traj([1])[0]
+        self.storage.save(snap)
+        self.cv_x = paths.CoordinateFunctionCV("x", lambda s: s.xyz[0][0])
+        self.cv_y = paths.CoordinateFunctionCV("y", lambda s: s.xyz[0][1])
+        self.storage.save([self.cv_x, self.cv_y])
+
+    def teardown(self):
+        self.storage.close()
+
+        for filename in os.listdir(self.tmpdir):
+            os.remove(os.path.join(self.tmpdir, filename))
+        os.rmdir(self.tmpdir)
+
+    @pytest.mark.parametrize('getter', ['x', None, '--'])
+    def test_get(self, getter):
+        expected = {'x': [self.cv_x],
+                    None: [self.cv_x, self.cv_y],
+                    '--': []}[getter]
+        getter = [] if getter is None else [getter]  # CLI gives a list
+        cvs = PRECOMPUTE_CVS.get(self.storage, getter)
+        assert len(cvs) == len(expected)
+        assert set(cvs) == set(expected)
 
 
 @pytest.mark.parametrize('blocksize', [2, 3, 5, 10, 12])
@@ -22,8 +52,28 @@ def test_make_blocks(blocksize):
 
 
 class TestPrecompute(object):
+    def setup(self):
+        class RunOnceFunction(object):
+            def __init__(self):
+                self.previously_seen = set([])
+
+            def __call__(self, snap):
+                if snap in self.previously_seen:
+                    raise AssertionError("Second CV eval for " + str(snap))
+                self.previously_seen.update({snap})
+                return snap.xyz[0][0]
+
+        self.cv = paths.FunctionCV("test", RunOnceFunction())
+        traj = paths.tests.test_helpers.make_1d_traj([2, 1])
+        self.snap = traj[0]
+        self.other_snap = traj[1]
+
     def test_precompute_cvs(self):
-        pytest.skip()
+        precompute_cvs([self.cv], [self.snap])
+        assert self.cv.f.previously_seen == {self.snap}
+        recalced = self.cv(self.snap)  # AssertionError if func called
+        assert recalced == 2
+        assert self.cv.diskcache_enabled is True
 
     def test_precompute_cvs_and_inputs(self):
         pytest.skip()