Steps toward allowing multiple --init_conds

Author: dwhswenson

paths_cli/commands/equilibrate.py

@@ -43,6 +43,7 @@ def equilibrate_main(output_storage, scheme, init_conds, multiplier,
                      extra_steps):
     import openpathsampling as paths
     init_conds = scheme.initial_conditions_from_trajectories(init_conds)
+    scheme.assert_initial_conditions(init_conds)
     simulation = paths.PathSampling(
         storage=output_storage,
         move_scheme=scheme,

paths_cli/parameters.py

@@ -19,9 +19,9 @@
 )
 
 INIT_CONDS = OPSStorageLoadSingle(
-    param=Option('-t', '--init-conds',
+    param=Option('-t', '--init-conds', multiple=True,
                  help=("identifier for initial conditions "
-                       + "(sample set or trajectory)")),
+                       + "(sample set or trajectory)" + HELP_MULTIPLE)),
     store='samplesets',
     value_strategies=[GetByName('tags'), GetByNumber('samplesets'),
                       GetByNumber('trajectories')],
@@ -57,7 +57,6 @@
     store='engines'
 )
 
-
 STATES = OPSStorageLoadNames(
     param=Option('-s', '--state', type=str, multiple=True,
                  help='name  of state' + HELP_MULTIPLE),

paths_cli/tests/commands/test_pathsampling.py

@@ -26,10 +26,11 @@ def test_pathsampling(tps_fixture):
 
         results = runner.invoke(pathsampling, ['setup.nc', '-o', 'foo.nc',
                                                '-n', '1000'])
-        assert results.exit_code == 0
         expected_output = (f"True\n{scheme.__uuid__}\n{init_conds.__uuid__}"
                            "\n1000\n")
+
         assert results.output == expected_output
+        assert results.exit_code == 0
 
 
 def test_pathsampling_main(tps_fixture):