Changing notebooks to Python 3 functionality (#105)

* Changed Python 2 print statements into Python 3

* zip Function changed from Python 2 to Python 3.

docs/pages/2019_MARVEL_Psik_MaX/notebooks/bandstructure.ipynb

@@ -132,10 +132,10 @@
     "fermi_energy = results['scf_parameters'].dict.fermi_energy\n",
     "results['band_structure'].show_mpl(y_origin=fermi_energy, plot_zero_axis=True)\n",
     "\n",
-    "print \"\"\"Final crystal symmetry: {spacegroup_international} (number {spacegroup_number})\n",
+    "print(\"\"\"Final crystal symmetry: {spacegroup_international} (number {spacegroup_number})\n",
     "Extended Bravais lattice symbol: {bravais_lattice_extended}\n",
     "The system has inversion symmetry: {has_inversion_symmetry}\"\"\".format(\n",
-    "    **results['seekpath_parameters'].get_dict())"
+    "    **results['seekpath_parameters'].get_dict()))"
    ]
   },
   {
@@ -148,21 +148,21 @@
  ],
  "metadata": {
   "kernelspec": {
-   "display_name": "Python 2",
+   "display_name": "Python 3",
    "language": "python",
-   "name": "python2"
+   "name": "python3"
   },
   "language_info": {
    "codemirror_mode": {
     "name": "ipython",
-    "version": 2
+    "version": 3
    },
    "file_extension": ".py",
    "mimetype": "text/x-python",
    "name": "python",
    "nbconvert_exporter": "python",
-   "pygments_lexer": "ipython2",
-   "version": "2.7.15rc1"
+   "pygments_lexer": "ipython3",
+   "version": "3.7.3"
   }
  },
  "nbformat": 4,

docs/pages/2019_MARVEL_Psik_MaX/notebooks/querybuilder-solutions.ipynb

@@ -56,7 +56,7 @@
     "\n",
     "    # Sorting by formula:\n",
     "    sorted_results = sorted(results_dict.items())\n",
-    "    formula_list = zip(*sorted_results)[0]\n",
+    "    formula_list = next(zip(*sorted_results))\n",
     "    nr_of_results = len(formula_list)\n",
     "\n",
     "    # Checks that I have not more than 3 pseudo families.\n",
@@ -318,7 +318,7 @@
     "qb.append(StructureData)\n",
     "qb.limit(5)\n",
     "for structure, in qb.all():\n",
-    "    print structure.get_formula()"
+    "    print(structure.get_formula())"
    ]
   },
   {
@@ -353,7 +353,7 @@
     "for class_name in class_list:\n",
     "    qb = QueryBuilder()\n",
     "    qb.append(class_name)\n",
-    "    print '{:>15} | {:6}'.format(class_name.__name__, qb.count())\n"
+    "    print('{:>15} | {:6}'.format(class_name.__name__, qb.count()))\n"
    ]
   },
   {
@@ -739,12 +739,13 @@
    "metadata": {},
    "source": [
     "In this part of the tutorial, we will focus on how to systematically retrieve, query and analyze the results of\n",
-    "multiple calculations using AiiDA. We know you\u2019re able to do this yourself, but to save time, a set of calculations\n",
+    "multiple calculations using AiiDA. We know you’re able to do this yourself, but to save time, a set of calculations\n",
     "have already been done with AiiDA for you on 57 perovskites, using three different pseudopotential families (LDA,\n",
-    "PBE and PBESOL, all from GBRV 1.2).\n\n",
-    "Note: if you are not following the tutorial on the official virtual machine that comes with this data, but you are working with your own database, you first have to import this archive (download it here: https://drive.google.com/open?id=1eqJaJr7q1VsYYvGxqHxmDN7gBMs534rz) using `verdi import`",
-    "\n\n",
-    "These calculations are spin-polarized (without spin-orbit coupling), use a Gaussian smearing and perform a variable-cell relaxation of the full unit cell. The idea of this part of the tutorial is to \u201cscreen\u201d for magnetic and metallic perovskites in a \u201chigh-throughput\u201d way. As you learned in the first part of the tutorial, AiiDA allows to organize calculations in groups. Once more check the list of groups in your database by typing:"
+    "PBE and PBESOL, all from GBRV 1.2).\n",
+    "\n",
+    "Note: if you are not following the tutorial on the official virtual machine that comes with this data, but you are working with your own database, you first have to import this archive (download it here: https://drive.google.com/open?id=1eqJaJr7q1VsYYvGxqHxmDN7gBMs534rz) using `verdi import`\n",
+    "\n",
+    "These calculations are spin-polarized (without spin-orbit coupling), use a Gaussian smearing and perform a variable-cell relaxation of the full unit cell. The idea of this part of the tutorial is to “screen” for magnetic and metallic perovskites in a “high-throughput” way. As you learned in the first part of the tutorial, AiiDA allows to organize calculations in groups. Once more check the list of groups in your database by typing:"
    ]
   },
   {
@@ -782,7 +783,7 @@
     "# Appending the groups I care about:\n",
     "qb.append(Group, filters={'label':{'like':'tutorial_%'}}, project='label', tag='group')\n",
     "# Visualize:\n",
-    "print \"Groups:\", ', '.join([g for g, in qb.all()])\n",
+    "print(\"Groups:\", ', '.join([g for g, in qb.all()]))\n",
     "generate_query_graph(qb.get_json_compatible_queryhelp(), 'query3.png')\n",
     "Image(filename='query3.png')"
    ]
@@ -884,7 +885,7 @@
    "source": [
     "results = qb.all()\n",
     "for item in results:\n",
-    "    print ', '.join(map(str, item))"
+    "    print(', '.join(map(str, item)))"
    ]
   },
   {
@@ -907,23 +908,23 @@
  ],
  "metadata": {
   "kernelspec": {
-   "display_name": "Python 2",
+   "display_name": "Python 3",
    "language": "python",
-   "name": "python2"
+   "name": "python3"
   },
   "language_info": {
    "codemirror_mode": {
     "name": "ipython",
-    "version": 2
+    "version": 3
    },
    "file_extension": ".py",
    "mimetype": "text/x-python",
    "name": "python",
    "nbconvert_exporter": "python",
-   "pygments_lexer": "ipython2",
-   "version": "2.7.10"
+   "pygments_lexer": "ipython3",
+   "version": "3.7.3"
   }
  },
  "nbformat": 4,
  "nbformat_minor": 2
-}
+}

docs/pages/2019_MARVEL_Psik_MaX/notebooks/querybuilder-template.ipynb

@@ -56,7 +56,7 @@
     "\n",
     "    # Sorting by formula:\n",
     "    sorted_results = sorted(results_dict.items())\n",
-    "    formula_list = zip(*sorted_results)[0]\n",
+    "    formula_list = next(zip(*sorted_results))\n",
     "    nr_of_results = len(formula_list)\n",
     "\n",
     "    # Checks that I have not more than 3 pseudo families.\n",
@@ -325,7 +325,7 @@
     "qb.append(StructureData)\n",
     "qb.limit(5)\n",
     "for structure, in qb.all():\n",
-    "    print structure.get_formula()"
+    "    print(structure.get_formula())"
    ]
   },
   {
@@ -361,10 +361,10 @@
     "    qb = QueryBuilder()\n",
     "    qb.append(class_name)\n",
     "#TUT_USER_START\n",
-    "    print # Finish this line to print the results!\n",
+    "    print() # Finish this line to print the results!\n",
     "#TUT_USER_END\n",
     "#TUT_SOLUTION_START\n",
-    "    print '{:>15} | {:6}'.format(class_name.__name__, qb.count())\n",
+    "    print('{:>15} | {:6}'.format(class_name.__name__, qb.count()))\n",
     "#TUT_SOLUTION_END"
    ]
   },
@@ -809,7 +809,7 @@
     "# Appending the groups I care about:\n",
     "qb.append(Group, filters={'label':{'like':'tutorial_%'}}, project='label', tag='group')\n",
     "# Visualize:\n",
-    "print \"Groups:\", ', '.join([g for g, in qb.all()])\n",
+    "print(\"Groups:\", ', '.join([g for g, in qb.all()]))\n",
     "generate_query_graph(qb.get_json_compatible_queryhelp(), 'query3.png')\n",
     "Image(filename='query3.png')"
    ]
@@ -928,7 +928,7 @@
    "source": [
     "results = qb.all()\n",
     "for item in results:\n",
-    "    print ', '.join(map(str, item))"
+    "    print(', '.join(map(str, item)))"
    ]
   },
   {
@@ -951,23 +951,23 @@
  ],
  "metadata": {
   "kernelspec": {
-   "display_name": "Python 2",
+   "display_name": "Python 3",
    "language": "python",
-   "name": "python2"
+   "name": "python3"
   },
   "language_info": {
    "codemirror_mode": {
     "name": "ipython",
-    "version": 2.0
+    "version": 3
    },
    "file_extension": ".py",
    "mimetype": "text/x-python",
    "name": "python",
    "nbconvert_exporter": "python",
-   "pygments_lexer": "ipython2",
-   "version": "2.7.10"
+   "pygments_lexer": "ipython3",
+   "version": "3.7.3"
   }
  },
  "nbformat": 4,
- "nbformat_minor": 0
-}
+ "nbformat_minor": 1
+}