Merge pull request #63 from bobleesj/build-doc

Add Jupyter notebook ouputs to online docs

README.md

@@ -4,7 +4,6 @@
 [![codecov](https://codecov.io/gh/bobleesj/cifkit/graph/badge.svg?token=AN2YAC337A)](https://codecov.io/gh/bobleesj/cifkit)
 ![Python - Version](https://img.shields.io/pypi/pyversions/cifkit)
 [![PyPi version](https://img.shields.io/pypi/v/cifkit.svg)](https://pypi.python.org/pypi/cifkit)
-[![Conda version](https://img.shields.io/conda/vn/conda-forge/cifkit)](https://anaconda.org/conda-forge/cifkit)
 
 <a href="https://joss.theoj.org/papers/9016ae27b8c6fddffaae5aeb8be18d19"><img src="https://joss.theoj.org/papers/9016ae27b8c6fddffaae5aeb8be18d19/status.svg"></a>
 

docs/index.md

@@ -56,18 +56,7 @@ Python 3.10, 3.11, 3.12 are supported.
 [![PyPi version](https://img.shields.io/pypi/v/cifkit.svg)](https://pypi.python.org/pypi/cifkit)
 [![Conda version](https://img.shields.io/conda/vn/conda-forge/cifkit)](https://anaconda.org/conda-forge/cifkit)
 
-Option 1. conda install
-
-The preferred method is to install `cifkit` using Conda:
-
-```bash
-conda create -n cifkit_env cifkit
-conda activate cifkit_env
-```
-
-If the above option does not work, please feel free to use pip install:
-
-Option 2. pip install
+pip install
 
 ```bash
 pip install cifkit

docs/notebooks/02_cif_ensemble.ipynb

@@ -347,7 +347,7 @@
  ],
  "metadata": {
   "kernelspec": {
-   "display_name": "cif-test",
+   "display_name": "cifkit_env",
    "language": "python",
    "name": "python3"
   },
@@ -361,7 +361,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.12.3"
+   "version": "3.12.7"
   }
  },
  "nbformat": 4,

test-cifkit.ipynb

@@ -0,0 +1,55 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from cifkit import CifEnsemble, Cif\n",
+    "\n",
+    "ensemble_CCDC = CifEnsemble(\"tests/data/cif/sources/CCDC\")\n",
+    "ensemble_COD = CifEnsemble(\"tests/data/cif/sources/COD\")\n",
+    "ensemble_ICSD = CifEnsemble(\"tests/data/cif/sources/ICSD\")\n",
+    "ensemble_MP = CifEnsemble(\"tests/data/cif/sources/MP\")\n",
+    "ensemble_PCD = CifEnsemble(\"tests/data/cif/sources/PCD\")\n",
+    "ensemble_MS = CifEnsemble(\"tests/data/cif/sources/MS\")\n",
+    "\n",
+    "print(\"ensemble_CCDC:\", ensemble_CCDC.CN_unique_values_by_best_methods)\n",
+    "print(\"ensemble_COD:\", ensemble_COD.CN_unique_values_by_best_methods)\n",
+    "print(\"ensemble_ICSD:\", ensemble_ICSD.CN_unique_values_by_best_methods)\n",
+    "print(\"ensemble_MP:\", ensemble_MP.CN_unique_values_by_best_methods)\n",
+    "print(\"ensemble_PCD:\", ensemble_PCD.CN_unique_values_by_best_methods)\n",
+    "print(\"ensemble_MS:\", ensemble_MS.CN_unique_values_by_best_methods)\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "cifkit_env",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.12.7"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}