pre-commit auto-fixes

materialsvirtuallab · Jun 25, 2024 · 6f0cf52 · 6f0cf52
1 parent c243006
commit 6f0cf52
Show file tree

Hide file tree

Showing 16 changed files with 126 additions and 337 deletions.
diff --git a/examples/neb_idpp_solver.ipynb b/examples/neb_idpp_solver.ipynb
@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "code",
-   "execution_count": 1,
+   "execution_count": null,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -20,13 +20,6 @@
     "                                sort_tol=1.0)\n",
     "new_path = obj.run(maxiter=5000, tol=1e-5, gtol=1e-3, species=[\"Li\"])"
    ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {},
-   "outputs": [],
-   "source": []
   }
  ],
  "metadata": {

diff --git a/examples/neb_path_mapping.ipynb b/examples/neb_path_mapping.ipynb
@@ -9,7 +9,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 1,
+   "execution_count": null,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -20,7 +20,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 2,
+   "execution_count": null,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -31,7 +31,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 3,
+   "execution_count": null,
    "metadata": {},
    "outputs": [
     {
@@ -228,7 +228,7 @@
        "  21    23  (0, 0, -1)  "
       ]
      },
-     "execution_count": 3,
+     "execution_count": null,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -239,7 +239,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 4,
+   "execution_count": null,
    "metadata": {},
    "outputs": [
     {
@@ -266,7 +266,7 @@
        " 'hop_distance': 2.36387070814374}"
       ]
      },
-     "execution_count": 4,
+     "execution_count": null,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -278,7 +278,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": null,
    "metadata": {},
    "outputs": [
     {
@@ -297,7 +297,7 @@
        " 'cost': 2.36387070814374}"
       ]
      },
-     "execution_count": 5,
+     "execution_count": null,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -310,7 +310,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 6,
+   "execution_count": null,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -322,7 +322,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 7,
+   "execution_count": null,
    "metadata": {},
    "outputs": [
     {
@@ -383,7 +383,7 @@
        "  'cost': 2.36387070814374}]"
       ]
      },
-     "execution_count": 7,
+     "execution_count": null,
      "metadata": {},
      "output_type": "execute_result"
     }

diff --git a/examples/probability_analysis.ipynb b/examples/probability_analysis.ipynb
@@ -16,7 +16,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 1,
+   "execution_count": null,
    "metadata": {},
    "outputs": [
     {
@@ -56,7 +56,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 2,
+   "execution_count": null,
    "metadata": {},
    "outputs": [
     {
@@ -87,13 +87,6 @@
     "# \\int P(r)d^3r = 1\n",
     "print(\"Total probability: %s\" % np.sum(pda.Pr * pda.structure.lattice.volume / pda.lens[0]/pda.lens[1]/pda.lens[2]))\n"
    ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {},
-   "outputs": [],
-   "source": []
   }
  ],
  "metadata": {

diff --git a/examples/radial_distribution_function.ipynb b/examples/radial_distribution_function.ipynb
@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "code",
-   "execution_count": 1,
+   "execution_count": null,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -14,7 +14,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 2,
+   "execution_count": null,
    "metadata": {},
    "outputs": [
     {
@@ -32,7 +32,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 3,
+   "execution_count": null,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -44,7 +44,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 4,
+   "execution_count": null,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -59,7 +59,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": null,
    "metadata": {},
    "outputs": [
     {
@@ -68,7 +68,7 @@
        "Text(0.5, 1.0, 'Old RDF implementation')"
       ]
      },
-     "execution_count": 5,
+     "execution_count": null,
      "metadata": {},
      "output_type": "execute_result"
     },
@@ -92,7 +92,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 6,
+   "execution_count": null,
    "metadata": {},
    "outputs": [
     {
@@ -101,7 +101,7 @@
        "Text(0.5, 1.0, 'Old coordination number')"
       ]
      },
-     "execution_count": 6,
+     "execution_count": null,
      "metadata": {},
      "output_type": "execute_result"
     },
@@ -125,7 +125,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 7,
+   "execution_count": null,
    "metadata": {},
    "outputs": [
     {
@@ -134,7 +134,7 @@
        "Text(0.5, 1.0, 'New RDF implementation')"
       ]
      },
-     "execution_count": 7,
+     "execution_count": null,
      "metadata": {},
      "output_type": "execute_result"
     },
@@ -159,7 +159,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 8,
+   "execution_count": null,
    "metadata": {},
    "outputs": [
     {
@@ -168,7 +168,7 @@
        "Text(0.5, 1.0, 'New coordination number')"
       ]
      },
-     "execution_count": 8,
+     "execution_count": null,
      "metadata": {},
      "output_type": "execute_result"
     },
@@ -193,7 +193,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 9,
+   "execution_count": null,
    "metadata": {},
    "outputs": [
     {
@@ -202,7 +202,7 @@
        "<matplotlib.legend.Legend at 0x7f98f0a6b430>"
       ]
      },
-     "execution_count": 9,
+     "execution_count": null,
      "metadata": {},
      "output_type": "execute_result"
     },
@@ -236,7 +236,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 10,
+   "execution_count": null,
    "metadata": {},
    "outputs": [
     {
@@ -245,7 +245,7 @@
        "(-0.2, 6.2)"
       ]
      },
-     "execution_count": 10,
+     "execution_count": null,
      "metadata": {},
      "output_type": "execute_result"
     },
@@ -273,7 +273,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 11,
+   "execution_count": null,
    "metadata": {},
    "outputs": [
     {
@@ -294,7 +294,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 12,
+   "execution_count": null,
    "metadata": {},
    "outputs": [
     {
@@ -311,13 +311,6 @@
     "rdf_func_faster = RadialDistributionFunctionFast(structures=structure_list, \n",
     "                                                ngrid=101, rmax=10.0, sigma=0.2)"
    ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {},
-   "outputs": [],
-   "source": []
   }
  ],
  "metadata": {

diff --git a/examples/van_hove.ipynb b/examples/van_hove.ipynb
@@ -9,7 +9,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 1,
+   "execution_count": null,
    "metadata": {},
    "outputs": [
     {
@@ -26,7 +26,7 @@
        "<module 'matplotlib.pyplot' from '/Users/shyue/opt/miniconda3/envs/pmg/lib/python3.8/site-packages/matplotlib/pyplot.py'>"
       ]
      },
-     "execution_count": 1,
+     "execution_count": null,
      "metadata": {},
      "output_type": "execute_result"
     },
@@ -73,7 +73,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 2,
+   "execution_count": null,
    "metadata": {},
    "outputs": [
     {
@@ -82,7 +82,7 @@
        "<module 'matplotlib.pyplot' from '/Users/shyue/opt/miniconda3/envs/pmg/lib/python3.8/site-packages/matplotlib/pyplot.py'>"
       ]
      },
-     "execution_count": 2,
+     "execution_count": null,
      "metadata": {},
      "output_type": "execute_result"
     },
@@ -110,7 +110,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 3,
+   "execution_count": null,
    "metadata": {},
    "outputs": [
     {
@@ -145,13 +145,6 @@
     "obj = RadialDistributionFunction(structure_list, ngrid=101, rmax=10.0, sigma=0.1, indices=[0], reference_indices=[2, 3])\n",
     "plt = obj.get_rdf_plot(label=\"RDF\")"
    ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {},
-   "outputs": [],
-   "source": []
   }
  ],
  "metadata": {