Define custom pymatviz plotly templates (#110)

* merge pymatviz/plot_defaults.py into pymatviz/__init__.py

* define custom plotly templates pymatviz_white+pymatviz_black

* bump GHA action versions

.github/workflows/link-check.yml

@@ -11,7 +11,7 @@ jobs:
     runs-on: ubuntu-latest
     steps:
       - name: Check out repo
-        uses: actions/checkout@v3
+        uses: actions/checkout@v4
 
       - name: Run markdown link check
         uses: gaurav-nelson/github-action-markdown-link-check@v1

.github/workflows/svgo.yml

@@ -10,12 +10,12 @@ jobs:
     runs-on: ubuntu-latest
     steps:
       - name: Check out repo
-        uses: actions/checkout@v3
+        uses: actions/checkout@v4
         with:
           ref: ${{ github.head_ref }}
 
       - name: Set up node
-        uses: actions/setup-node@v3
+        uses: actions/setup-node@v4
 
       - name: Install SVGO
         run: npm install --global svgo

.pre-commit-config.yaml

@@ -11,7 +11,9 @@ repos:
     hooks:
       - id: ruff
         args: [--fix]
+        types_or: [python, jupyter]
       - id: ruff-format
+        types_or: [python, jupyter]
 
   - repo: https://github.com/pre-commit/mirrors-mypy
     rev: v1.7.1

dataset_exploration/boltztrap_mp/explore_boltztrap_mp.py

@@ -28,10 +28,10 @@
 
 
 # %%
+import matplotlib.pyplot as plt
 from matminer.datasets import load_dataset
 
 from pymatviz import ptable_heatmap
-from pymatviz.plot_defaults import plt
 
 
 # %%

dataset_exploration/camd_2022/explore_camd_2022.py

@@ -17,12 +17,12 @@
 # %%
 import os
 
+import matplotlib.pyplot as plt
 import pandas as pd
 import requests
 from pymatgen.symmetry.groups import SpaceGroup
 
 from pymatviz import annotate_bars, count_elements, ptable_heatmap, spacegroup_sunburst
-from pymatviz.plot_defaults import plt
 
 
 # %% Download data (if needed)

dataset_exploration/matbench/dielectric/explore_dielectric.py

@@ -1,15 +1,17 @@
 # %%
+import matplotlib.pyplot as plt
+import plotly.express as px
 from aviary.wren.utils import count_wyckoff_positions, get_aflow_label_from_spglib
 from matminer.datasets import load_dataset
 from tqdm import tqdm
 
 from pymatviz import (
+    crystal_sys_order,
     ptable_heatmap,
     ptable_heatmap_plotly,
     spacegroup_hist,
     spacegroup_sunburst,
 )
-from pymatviz.plot_defaults import crystal_sys_order, plt, px
 from pymatviz.utils import crystal_sys_from_spg_num
 
 

dataset_exploration/matbench/expt_gap/explore_expt_gap.py

@@ -1,11 +1,12 @@
 # %%
 from __future__ import annotations
 
+import matplotlib.pyplot as plt
+import plotly.express as px
 from matminer.datasets import load_dataset
 from pymatgen.core import Composition
 
 from pymatviz import ptable_heatmap
-from pymatviz.plot_defaults import plt, px
 
 
 """Stats for the matbench_expt_gap dataset.

dataset_exploration/matbench/jdft2d/explore_jdft2d.py

@@ -1,9 +1,9 @@
 # %%
+import matplotlib.pyplot as plt
 from matminer.datasets import load_dataset
 from tqdm import tqdm
 
 from pymatviz import ptable_heatmap, spacegroup_hist, spacegroup_sunburst
-from pymatviz.plot_defaults import plt
 
 
 """Stats for the matbench_jdft2d dataset.

dataset_exploration/matbench/log_g+kvrh/explore_log_g+krvh.py

@@ -13,14 +13,20 @@
 # %%
 from time import perf_counter
 
+import matplotlib.pyplot as plt
 import numpy as np
+import plotly.express as px
 from aviary.wren.utils import count_wyckoff_positions, get_aflow_label_from_spglib
 from matminer.datasets import load_dataset
 from pymatgen.core import Structure
 from tqdm import tqdm
 
-from pymatviz import ptable_heatmap, spacegroup_hist, spacegroup_sunburst
-from pymatviz.plot_defaults import crystal_sys_order, plt, px
+from pymatviz import (
+    crystal_sys_order,
+    ptable_heatmap,
+    spacegroup_hist,
+    spacegroup_sunburst,
+)
 from pymatviz.utils import crystal_sys_from_spg_num
 
 

dataset_exploration/matbench/mp_e_form/explore_mp_e_form.py

@@ -1,8 +1,8 @@
 # %%
+import matplotlib.pyplot as plt
 from matminer.datasets import load_dataset
 
 from pymatviz import ptable_heatmap
-from pymatviz.plot_defaults import plt
 
 
 """Stats for the matbench_mp_e_form dataset.

dataset_exploration/matbench/mp_gap/explore_mp_gap.py

@@ -1,8 +1,8 @@
 # %%
+import matplotlib.pyplot as plt
 from matminer.datasets import load_dataset
 
 from pymatviz import ptable_heatmap
-from pymatviz.plot_defaults import plt
 
 
 """Stats for the matbench_mp_gap dataset.

dataset_exploration/matbench/perovskites/explore_perovskites.py

@@ -1,4 +1,5 @@
 # %%
+import matplotlib.pyplot as plt
 from matminer.datasets import load_dataset
 from tqdm import tqdm
 
@@ -8,7 +9,6 @@
     ptable_heatmap,
     spacegroup_sunburst,
 )
-from pymatviz.plot_defaults import plt
 from pymatviz.utils import crystal_sys_from_spg_num
 
 

dataset_exploration/matbench/phonons/explore_phonons.py

@@ -17,11 +17,11 @@
 
 
 # %%
+import matplotlib.pyplot as plt
 from matminer.datasets import load_dataset
 from tqdm import tqdm
 
 from pymatviz import ptable_heatmap, spacegroup_hist
-from pymatviz.plot_defaults import plt
 
 
 # %%

dataset_exploration/matbench/steels/explore_steels.py

@@ -9,10 +9,10 @@
 
 
 # %%
+import matplotlib.pyplot as plt
 from matminer.datasets import load_dataset
 
 from pymatviz import ptable_heatmap
-from pymatviz.plot_defaults import plt
 
 
 # %%

dataset_exploration/ricci_carrier_transport/explore_carrier_transport.py

@@ -19,11 +19,11 @@
 
 
 # %%
+import matplotlib.pyplot as plt
 from matminer.datasets import load_dataset
 from tqdm import tqdm
 
 from pymatviz import ptable_heatmap, spacegroup_hist
-from pymatviz.plot_defaults import plt
 
 
 # %%

dataset_exploration/wbm/explore_wbm.py

@@ -1,8 +1,8 @@
 # %%
 import pandas as pd
+import plotly.express as px
 
-from pymatviz import ptable_heatmap_plotly, spacegroup_sunburst
-from pymatviz.plot_defaults import crystal_sys_order, px
+from pymatviz import crystal_sys_order, ptable_heatmap_plotly, spacegroup_sunburst
 from pymatviz.utils import crystal_sys_from_spg_num
 
 

examples/matbench_dielectric_eda.ipynb

@@ -7,7 +7,7 @@
    "source": [
     "# Matbench Dielectric Dataset\n",
     "\n",
-    "Exploratory Data Analysis (EDA). [MPContribs link](https://ml.materialsproject.org/projects/matbench_dielectric)"
+    "Exploratory Data Analysis (EDA). [MPContribs link](https://ml.materialsproject.org/projects/matbench_dielectric)\n"
    ]
   },
   {
@@ -26,11 +26,13 @@
    "metadata": {},
    "outputs": [],
    "source": [
+    "import matplotlib.pyplot as plt\n",
+    "import plotly.express as px\n",
+    "import plotly.io as pio\n",
     "from matminer.datasets import load_dataset\n",
     "from tqdm import tqdm\n",
     "\n",
     "from pymatviz import ptable_heatmap, spacegroup_hist, spacegroup_sunburst\n",
-    "from pymatviz.plot_defaults import pio, plt, px\n",
     "from pymatviz.utils import get_crystal_sys\n",
     "\n",
     "\n",

examples/mp_bimodal_e_form.ipynb

@@ -36,7 +36,6 @@
     "__author__ = \"Janosh Riebesell\"\n",
     "__date__ = \"2022-08-11\"\n",
     "\n",
-    "pio.templates.default = \"plotly_white\"\n",
     "pio.renderers.default = \"png\""
    ]
   },

examples/mprester_ptable.ipynb

@@ -15,7 +15,7 @@
    "outputs": [],
    "source": [
     "# dash needed for interactive plots\n",
-    "!pip install pymatviz dash\n"
+    "!pip install pymatviz dash"
    ]
   },
   {
@@ -38,12 +38,11 @@
     "__date__ = \"2022-07-21\"\n",
     "\n",
     "\n",
-    "pio.templates.default = \"plotly_white\"\n",
     "# Interactive plotly figures don't show up on GitHub.\n",
     "# https://github.com/plotly/plotly.py/issues/931\n",
     "# change renderer from \"svg\" to \"notebook\" to get hover tooltips back\n",
     "# (but blank plots on GitHub!)\n",
-    "pio.renderers.default = \"png\"\n"
+    "pio.renderers.default = \"png\""
    ]
   },
   {
@@ -60,7 +59,7 @@
     }
    ],
    "source": [
-    "print(\", \".join(MPRester().materials.summary.available_fields))\n"
+    "print(\", \".join(MPRester().materials.summary.available_fields))"
    ]
   },
   {
@@ -75,7 +74,7 @@
     "    mp_data = mpr.materials.summary.search(\n",
     "        # nelements=[4, None], # 4 or less elements\n",
     "        fields=[\"material_id\", \"formula\", \"nelements\"]\n",
-    "    )\n"
+    "    )"
    ]
   },
   {
@@ -85,7 +84,7 @@
    "outputs": [],
    "source": [
     "df_mp = pd.DataFrame(map(dict, mp_data)).set_index(\"material_id\")\n",
-    "df_mp.head()\n"
+    "df_mp.head()"
    ]
   },
   {
@@ -106,7 +105,7 @@
     "# %store df_mp\n",
     "\n",
     "# uncomment line to load cached MP data from disk\n",
-    "%store -r df_mp\n"
+    "%store -r df_mp"
    ]
   },
   {
@@ -123,7 +122,7 @@
     "compound_counts_by_arity = {\n",
     "    key: (df_mp.nelements == idx).sum()\n",
     "    for idx, key in enumerate(elem_counts_by_arity, 1)\n",
-    "}\n"
+    "}"
    ]
   },
   {
@@ -188,7 +187,7 @@
     "        f\"Element distribution of {n_compounds:,} {arity_label} compounds in \"\n",
     "        \"Materials Project\",\n",
     "        fontsize=16,\n",
-    "    )\n"
+    "    )"
    ]
   },
   {
@@ -212,7 +211,7 @@
     "    )\n",
     "    fig.update_layout(title=dict(text=title, x=0.45, y=0.93))\n",
     "    arity_figs[arity_label] = fig\n",
-    "    # fig.show()  # uncomment to show plotly figures\n"
+    "    # fig.show()  # uncomment to show plotly figures"
    ]
   },
   {
@@ -266,7 +265,7 @@
     "    return arity_figs[dropdown_value]\n",
     "\n",
     "\n",
-    "app.run(debug=True, mode=\"inline\")\n"
+    "app.run(debug=True, mode=\"inline\")"
    ]
   }
  ],