merge old stash for notebooks

materialsproject · Apr 5, 2024 · 29c0e49 · 29c0e49
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commit 29c0e49
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Showing 3 changed files with 413 additions and 53 deletions.
diff --git a/mpcontribs-portal/notebooks/contribs.materialsproject.org/ferroelectrics.ipynb b/mpcontribs-portal/notebooks/contribs.materialsproject.org/ferroelectrics.ipynb
@@ -72,7 +72,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "civic-criterion",
+   "id": "aggressive-medication",
    "metadata": {
     "lines_to_next_cell": 2
    },
@@ -90,11 +90,15 @@
     "    \"category\": {\"name\": \"workflow.category\", \"unit\": None}, # dynamic\n",
     "    \"distortion.dmax\": {\"name\": \"distortion.dmax.before\", \"unit\": \"Å\"},\n",
     "    \"calculated_max_distance\": {\"name\": \"distortion.dmax.after\", \"unit\": \"Å\"},\n",
-    "    \"nonpolar_band_gap\": {\"name\": \"nonpolar.bandgap\", \"unit\": \"eV\"},\n",
+    "#     \"distortion.delta\": {\"name\": \"distortion.delta\", \"unit\": \"\"},\n",
+    "#     \"distortion.dav\": {\"name\": \"distortion.dav\", \"unit\": \"\"},\n",
+    "#     \"distortion.s\": {\"name\": \"distortion.s\", \"unit\": \"\"},\n",
+    "    \"bandgaps\": {\"name\": \"bandgap\", \"unit\": \"eV\"},\n",
+    "#     \"nonpolar_band_gap\": {\"name\": \"nonpolar.bandgap\", \"unit\": \"eV\"},\n",
     "    \"nonpolar_icsd\": {\"name\": \"nonpolar.icsd\", \"unit\": \"\"},\n",
     "    \"nonpolar_id\": {\"name\": \"nonpolar.mpid\", \"unit\": None},\n",
     "    \"nonpolar_spacegroup\": {\"name\": \"nonpolar.spacegroup\", \"unit\": \"\"},\n",
-    "    \"polar_band_gap\": {\"name\": \"polar.bandgap\", \"unit\": \"eV\"},\n",
+    "#     \"polar_band_gap\": {\"name\": \"polar.bandgap\", \"unit\": \"eV\"},\n",
     "    \"polar_icsd\": {\"name\": \"polar.icsd\", \"unit\": \"\"},\n",
     "    \"polar_id\": {\"name\": \"polar.mpid\", \"unit\": None},\n",
     "    \"polar_spacegroup\": {\"name\": \"polar.spacegroup\", \"unit\": \"\"},    \n",
@@ -140,7 +144,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "normal-argentina",
+   "id": "restricted-influence",
    "metadata": {
     "lines_to_next_cell": 2
    },
@@ -160,11 +164,12 @@
     "            conf = columns.get(k)\n",
     "            if conf:\n",
     "                name, unit = conf[\"name\"], conf[\"unit\"]\n",
-    "                contribs_distortions[key][\"data\"][name] = f\"{v} {unit}\" if unit else v\n",
-    "#         elif isinstance(v, dict) and \"@class\" in v and v[\"@class\"] == \"Structure\":\n",
-    "#             structure = Structure.from_dict(v)\n",
-    "#             structure.name = k\n",
-    "#             contribs_distortions[key][\"structures\"].append(structure)\n",
+    "                dec = conf.get('dec', '')\n",
+    "                contribs_distortions[key][\"data\"][name] = f\"{float(v):{dec}} {unit}\" if unit else v\n",
+    "#       elif isinstance(v, dict) and \"@class\" in v and v[\"@class\"] == \"Structure\":\n",
+    "#           structure = Structure.from_dict(v)\n",
+    "#           structure.name = k\n",
+    "#           contribs_distortions[key][\"structures\"].append(structure)\n",
     "            \n",
     "#     attm = Attachment.from_data(\"distortion\", distortion)\n",
     "#     contribs_distortions[key][\"attachments\"].append(attm)"
@@ -185,7 +190,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "leading-tanzania",
+   "id": "mediterranean-appointment",
    "metadata": {
     "lines_to_next_cell": 2
    },
@@ -215,39 +220,44 @@
     "#             contrib[\"structures\"].append(structure)\n",
     "    \n",
     "    for k, v in flatten(wf, reducer=\"dot\").items():\n",
-    "        if k.startswith('polarization') and isinstance(v, list):\n",
-    "            conf = columns.get(k)\n",
-    "            if conf:\n",
-    "                name, fields = conf[\"name\"], conf[\"fields\"]\n",
-    "                contrib[\"data\"].setdefault(name, {})\n",
-    "                if not \"unit\" in conf:\n",
-    "                    vmax, unit = max(v), fields[\"max\"]\n",
-    "                    contrib[\"data\"][name]['max'] = f\"{vmax} {unit}\"           \n",
-    "                    contrib[\"data\"][name]['index'] = v.index(vmax)\n",
-    "                else:\n",
-    "                    unit = conf[\"unit\"]\n",
-    "                    contrib[\"data\"][name] = {\n",
-    "                        i: f\"{j} {unit}\"\n",
-    "                        for i, j in zip(conf[\"fields\"], v[0])\n",
-    "                    }\n",
-    "        elif k == 'energies':\n",
-    "            conf = columns.get(k)\n",
-    "            if conf:\n",
-    "                name, unit = conf[\"name\"], conf[\"unit\"]\n",
-    "                contrib[\"data\"][name] = f\"{v[-1]-v[0]} {unit}\"\n",
-    "                \n",
+    "        conf = columns.get(k)\n",
+    "        if conf and k.startswith('polarization') and isinstance(v, list):\n",
+    "            name, fields = conf[\"name\"], conf[\"fields\"]\n",
+    "            contrib[\"data\"].setdefault(name, {})\n",
+    "            if not \"unit\" in conf:\n",
+    "                vmax, unit = max(v), fields[\"max\"]\n",
+    "                contrib[\"data\"][name]['max'] = f\"{round(vmax, 3)} {unit}\" if unit else v\n",
+    "                contrib[\"data\"][name]['index'] = v.index(vmax)\n",
+    "            else:\n",
+    "                unit = conf[\"unit\"]\n",
+    "                contrib[\"data\"][name] = {\n",
+    "                    i: f\"{j} {unit}\"\n",
+    "                    for i, j in zip(conf[\"fields\"], v[0])\n",
+    "                }\n",
+    "        elif conf and k == 'energies_per_atom':\n",
+    "            name, unit = conf[\"name\"], conf[\"unit\"]\n",
+    "            ediff = v[0] - v[-1]\n",
+    "            contrib[\"data\"][name] = f\"{ediff:.3g} {unit}\"              \n",
+    "        elif conf and k == 'bandgaps':\n",
+    "            name, unit = conf[\"name\"], conf[\"unit\"]\n",
+    "            contrib[\"data\"].setdefault(name, {})\n",
+    "            contrib[\"data\"][name][\"nonpolar\"] = f\"{v[0]:.3g} {unit}\"\n",
+    "            contrib[\"data\"][name][\"polar\"] = f\"{v[-1]:.3g} {unit}\"\n",
     "        elif k.startswith((\"_id\", \"cid\")) or isinstance(v, list) or k.startswith(structure_keys):\n",
     "            continue\n",
-    "        else:\n",
-    "            conf = columns.get(k)\n",
-    "            if conf:\n",
-    "                name, unit = conf[\"name\"], conf[\"unit\"]\n",
-    "                contrib[\"data\"][name] = f\"{v} {unit}\" if unit else v\n",
+    "        elif conf:\n",
+    "            name, unit = conf[\"name\"], conf[\"unit\"]\n",
+    "            if name == \"polarization.norm\":\n",
+    "                contrib[\"data\"][name] = f\"{v:.1g} {unit}\" if unit else v\n",
+    "            else:\n",
+    "                contrib[\"data\"][name] = f\"{v:.3g} {unit}\" if unit else v\n",
     "        \n",
     "#     attm = Attachment.from_data(\"workflow\", wf)\n",
     "#     contrib[\"attachments\"].append(attm)\n",
     "    contrib[\"data\"] = unflatten(contrib[\"data\"], splitter=\"dot\")\n",
-    "    contributions.append(contrib)"
+    "    contributions.append(contrib)\n",
+    "    \n",
+    "len(contributions)"
    ]
   },
   {
@@ -284,6 +294,7 @@
    "outputs": [],
    "source": [
     "#client.delete_contributions()\n",
+    "client.init_columns({})\n",
     "client.init_columns(columns_map)"
    ]
   },

diff --git a/mpcontribs-portal/notebooks/contribs.materialsproject.org/jarvis_dft.ipynb b/mpcontribs-portal/notebooks/contribs.materialsproject.org/jarvis_dft.ipynb
@@ -227,7 +227,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.8.3"
+   "version": "3.9.1"
   }
  },
  "nbformat": 4,