some debugging things

Author: gelzinyte

docs/source/examples.daisy_chain_mlip_fitting.ipynb

@@ -202,7 +202,7 @@
     "# from pathlib import Path\n",
     "\n",
     "# fn = Path(wfl.__file__).parent.resolve() / \"../tests/assets/daisy_chain_mlip_fitting.1.ch.rdkit.xyz\"\n",
-    "# smiles_configs = ConfigSet(fn)\n"
+    "# smiles_configs = ConfigSet(fn)t\n"
    ]
   },
   {
@@ -242,7 +242,9 @@
     "        \"num_cores\" : 2,\n",
     "        \"partitions\" : \"standard\"}, \n",
     "    \"check_interval\": 5,\n",
-    "    \"num_inputs_per_queued_job\" :20\n",
+    "    \"num_inputs_per_queued_job\" :20,\n",
+    "    \"pre_cmds\": ['echo \"-------------------------------------\"', \"which wfl\"],\n",
+    "    \"post_cmds\": ['echo \"_______________________________\"', \"which wfl\"]\n",
     "}\n"
    ]
   },

tests/test_doc_examples.py

@@ -23,7 +23,7 @@ def _get_coding_blocks(nb_file):
         pytest.param('examples.select_fps.ipynb', 'all', False, id='select fps'),
         pytest.param('examples.fhiaims_calculator.ipynb', 'all', False, id='fhiaims_calculator',
             marks=aims_prerequisites),
-        pytest.param("examples.daisy_chain_mlip_fitting.ipynb", "all", False, id="daisy_chain_mlip_fitting")
+        pytest.param("examples.daisy_chain_mlip_fitting.ipynb", "all", True, id="daisy_chain_mlip_fitting")
     )
 )
 def test_example(tmp_path, nb_file, idx_execute, monkeypatch, needs_expyre, expyre_systems):