diff --git a/README.md b/README.md index 017c3a7..0c29a3b 100644 --- a/README.md +++ b/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) diff --git a/docs/index.md b/docs/index.md index 71449ae..c9372de 100644 --- a/docs/index.md +++ b/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 diff --git a/docs/notebooks/02_cif_ensemble.ipynb b/docs/notebooks/02_cif_ensemble.ipynb index bde60b4..b1a43c7 100644 --- a/docs/notebooks/02_cif_ensemble.ipynb +++ b/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, diff --git a/test-cifkit.ipynb b/test-cifkit.ipynb new file mode 100644 index 0000000..9d87bb1 --- /dev/null +++ b/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 +}