tests pass locally

dwhswenson · Oct 28, 2021 · Jul 24, 2021 · Sep 27, 2021 · Sep 30, 2021 · Oct 2, 2021
commit 59b5770b62eae0b75fe79385b1c51d7104994532
diff --git a/paths_cli/compiling/volumes.py b/paths_cli/compiling/volumes.py
@@ -13,6 +13,8 @@ def cv_volume_build_func(**dct):
     builder = paths.CVDefinedVolume
     if cv.period_min is not None or cv.period_max is not None:
         builder = paths.PeriodicCVDefinedVolume
+        dct['period_min'] = cv.period_min
+        dct['period_max'] = cv.period_max
 
     dct['collectivevariable'] = dct.pop('cv')
     # TODO: wrap this with some logging

diff --git a/paths_cli/tests/compiling/test_volumes.py b/paths_cli/tests/compiling/test_volumes.py
@@ -3,7 +3,10 @@
 from paths_cli.tests.compiling.utils import mock_compiler
 
 import yaml
+import numpy as np
 import openpathsampling as paths
+from  openpathsampling.experimental.storage.collective_variables import \
+        CoordinateFunctionCV
 from openpathsampling.tests.test_helpers import make_1d_traj
 
 from paths_cli.compiling.volumes import *
@@ -13,7 +16,6 @@ def setup(self):
         self.yml = "\n".join(["type: cv-volume", "cv: {func}",
                               "lambda_min: 0", "lambda_max: 1"])
 
-        self.mock_cv = mock.Mock(return_value=0.5)
         self.named_objs_dict = {
             'foo': {'name': 'foo',
                     'type': 'bar',
@@ -40,18 +42,29 @@ def test_build_cv_volume(self, inline, periodic):
         self.set_periodic(periodic)
         yml = self.yml.format(func=self.func[inline])
         dct = yaml.load(yml, Loader=yaml.FullLoader)
+        period_min, period_max = {'periodic': (-np.pi, np.pi),
+                                  'nonperiodic': (None, None)}[periodic]
+        mock_cv = CoordinateFunctionCV(lambda s: s.xyz[0][0],
+                                       period_min=period_min,
+                                       period_max=period_max).named('foo')
         if inline =='external':
             patch_loc = 'paths_cli.compiling.root_compiler._COMPILERS'
             compilers = {
-                'cv': mock_compiler('cv', named_objs={'foo': self.mock_cv})
+                'cv': mock_compiler('cv', named_objs={'foo': mock_cv})
             }
             with mock.patch.dict(patch_loc, compilers):
                 vol = build_cv_volume(dct)
         elif inline == 'internal':
             vol = build_cv_volume(dct)
-        assert vol.collectivevariable(1) == 0.5
-        snap = make_1d_traj([0.5])[0]
-        assert vol(snap)
+
+        in_state = make_1d_traj([0.5])[0]
+        assert vol.collectivevariable(in_state) == 0.5
+        assert vol(in_state)
+        out_state = make_1d_traj([2.0])[0]
+        assert vol.collectivevariable(out_state) == 2.0
+        assert not vol(out_state)
+        if_periodic = make_1d_traj([7.0])[0]
+        assert (vol(if_periodic) == (periodic == 'periodic'))
         expected_class = {
             'nonperiodic': paths.CVDefinedVolume,
             'periodic': paths.PeriodicCVDefinedVolume

diff --git a/paths_cli/tests/wizard/test_volumes.py b/paths_cli/tests/wizard/test_volumes.py
@@ -103,7 +103,6 @@ def test_negated_volume(volume_setup):
 @pytest.mark.parametrize('periodic', [True, False])
 def test_cv_defined_volume(periodic):
     if periodic:
-        breakpoint()
         min_ = 0.0
         max_ = 1.0
         cv = CoordinateFunctionCV(