diff --git a/hands-on/hands-on-tutorial.bkr b/hands-on/hands-on-tutorial.bkr index a009889d87ff2b0a344afbe1b86056eb5e6d1350..fcdbe02443fd32aacbabec4268cb6e2188cb9bc5 100644 --- a/hands-on/hands-on-tutorial.bkr +++ b/hands-on/hands-on-tutorial.bkr @@ -418,7 +418,6 @@ "evaluator": "IPython", "input": { "body": [ - "import h5py", "from nomad_sim.nomad_structures import NOMADStructure", "", "nomad_structure_list = [NOMADStructure(in_file=json_path, file_format='NOMAD', take_first='False') for json_path in json_list]", @@ -440,7 +439,7 @@ "height": 237 }, "evaluatorReader": true, - "lineCount": 12, + "lineCount": 11, "tags": "nomad_structure_list" }, { @@ -558,6 +557,22 @@ "lineCount": 19, "tags": "get_energy_diffs" }, + { + "id": "codexaiFel", + "type": "code", + "evaluator": "IPython", + "input": { + "body": [ + "P_df = get_energy_diffs(nomad_structure_list)", + "print P_df" + ] + }, + "output": { + "state": {} + }, + "evaluatorReader": true, + "lineCount": 2 + }, { "id": "markdownOBfktj", "type": "markdown",