Merge pull request #87 from dwhswenson/more-flexible-init-conds

Convert output of `INIT_CONDS` parameter to list of trajectories

Author: dwhswenson

paths_cli/parameters.py

@@ -18,7 +18,29 @@
     store='schemes',
 )
 
-INIT_CONDS = OPSStorageLoadMultiple(
+class InitCondsLoader(OPSStorageLoadMultiple):
+    def _extract_trajectories(self, obj):
+        import openpathsampling as paths
+        if isinstance(obj, paths.SampleSet):
+            yield from (s.trajectory for s in obj)
+        elif isinstance(obj, paths.Sample):
+            yield obj.trajectory
+        elif isinstance(obj, paths.Trajectory):
+            yield obj
+        elif isinstance(obj, list):
+            for o in obj:
+                yield from self._extract_trajectories(o)
+        else:
+            raise RuntimeError("Unknown initial conditions type: "
+                               f"{obj} (type: {type(obj)}")
+
+    def get(self, storage, names):
+        results = super().get(storage, names)
+        final_results = list(self._extract_trajectories(results))
+        return final_results
+
+
+INIT_CONDS = InitCondsLoader(
     param=Option('-t', '--init-conds', multiple=True,
                  help=("identifier for initial conditions "
                        + "(sample set or trajectory)" + HELP_MULTIPLE)),

paths_cli/tests/commands/test_equilibrate.py

@@ -11,7 +11,7 @@
 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([o.__uuid__ for o in init_conds])
     print(multiplier, extra_steps)
 
 
@@ -31,8 +31,10 @@ def test_equilibrate(tps_fixture):
             ["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__)
+        expected_output = out_str.format(
+            schemeid=scheme.__uuid__,
+            condsid=[o.trajectory.__uuid__ for o in init_conds],
+        )
         assert results.exit_code == 0
         assert results.output == expected_output
 

paths_cli/tests/commands/test_pathsampling.py

@@ -11,7 +11,7 @@
 def print_test(output_storage, scheme, init_conds, n_steps):
     print(isinstance(output_storage, paths.Storage))
     print(scheme.__uuid__)
-    print(init_conds.__uuid__)
+    print([traj.__uuid__ for traj in init_conds])
     print(n_steps)
 
 @patch('paths_cli.commands.pathsampling.pathsampling_main', print_test)
@@ -26,7 +26,8 @@ def test_pathsampling(tps_fixture):
 
         results = runner.invoke(pathsampling, ['setup.nc', '-o', 'foo.nc',
                                                '-n', '1000'])
-        expected_output = (f"True\n{scheme.__uuid__}\n{init_conds.__uuid__}"
+        initcondsid = [samp.trajectory.__uuid__ for samp in init_conds]
+        expected_output = (f"True\n{scheme.__uuid__}\n{initcondsid}"
                            "\n1000\n")
 
         assert results.output == expected_output

paths_cli/tests/test_parameters.py

@@ -214,8 +214,12 @@ def create_file(self, getter):
         get_type, getter_style = self._parse_getter(getter)
         main, other = {
             'traj': (self.traj, self.other_traj),
-            'sset': (self.sample_set, self.other_sample_set)
+            'sset': (self.sample_set, self.other_sample_set),
+            'samp': (self.sample_set[0], self.other_sample_set[0]),
         }[get_type]
+        if get_type == 'samp':
+            storage.save(main)
+            storage.save(other)
         if get_type == 'sset':
             storage.save(self.sample_set)
             storage.save(self.other_sample_set)
@@ -231,20 +235,23 @@ def create_file(self, getter):
 
         if other_tag:
             storage.tags[other_tag] = other
+
         storage.close()
         return filename
 
     @pytest.mark.parametrize("getter", [
         'name-traj', 'number-traj', 'tag-final-traj', 'tag-initial-traj',
-        'name-sset', 'number-sset', 'tag-final-sset', 'tag-initial-sset'
+        'name-sset', 'number-sset', 'tag-final-sset', 'tag-initial-sset',
+        'name-samp', 'number-samp',
     ])
     def test_get(self, getter):
         filename = self.create_file(getter)
         storage = paths.Storage(filename, mode='r')
         get_type, getter_style = self._parse_getter(getter)
         expected = {
-            'sset': self.sample_set,
-            'traj': self.traj
+            'sset': [s.trajectory for s in self.sample_set],
+            'traj': [self.traj],
+            'samp': [self.sample_set[0].trajectory],
         }[get_type]
         get_arg = {
             'name': 'traj',
@@ -277,7 +284,13 @@ def test_get_none(self, num_in_file):
 
         st = paths.Storage(filename, mode='r')
         obj = INIT_CONDS.get(st, None)
-        assert obj == stored_things[num_in_file - 1]
+        expected = [
+            [self.traj],
+            [s.trajectory for s in self.sample_set],
+            [s.trajectory for s in self.other_sample_set],
+            [s.trajectory for s in self.other_sample_set],
+        ]
+        assert obj == expected[num_in_file - 1]
 
     def test_get_multiple(self):
         filename = self.create_file('number-traj')
@@ -297,6 +310,18 @@ def test_cannot_guess(self):
         with pytest.raises(RuntimeError):
             self.PARAMETER.get(storage, None)
 
+    def test_get_bad_name(self):
+        filename = self._filename("bad_tag")
+        storage = paths.Storage(filename, 'w')
+        storage.save(self.traj)
+        storage.save(self.other_traj)
+        storage.tags['bad_tag'] = "foo"
+        storage.close()
+
+        storage = paths.Storage(filename, 'r')
+        with pytest.raises(RuntimeError, match="initial conditions type"):
+            self.PARAMETER.get(storage, "bad_tag")
+
 
 class TestINIT_SNAP(ParamInstanceTest):
     PARAMETER = INIT_SNAP