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Update installation guide in notebook
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FanwangM committed Oct 2, 2024
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"\n",
"The following dependencies are required to run GBasis properly,\n",
"\n",
"* Python >= 3.6: http://www.python.org/ \n",
"* Numpy >= 1.10: http://www.numpy.org/\n",
"* SciPy >= 1.0, <1=.10.1 : http://www.scipy.org/\n",
"* Python >= 3.9: http://www.python.org/\n",
"* Numpy: http://www.numpy.org/\n",
" - numpy >=1.22, <2.0.0 for Windows\n",
" - numpy >=1.22 for Linux\n",
"* SciPy >= 1.11.1: http://www.scipy.org/\n",
"* importlib_resources: https://pypi.org/project/importlib_resources/\n",
"* sympy: https://www.sympy.org/\n",
"* PyTest >= 5.3.4: https://docs.pytest.org/\n",
"* PyTest-Cov >= 2.8.0: https://pypi.org/project/pytest-cov\n",
"\n",
"Normally, you don’t need to install these dependencies manually. They will be installed automatically when you follow the instructions below.\n",
"\n",
"\n",
"## Installation with Ana- or Miniconda:\n",
"\n",
"1. To install GBasis using the conda package management system, install [miniconda](https://conda.io/miniconda.html) or [anaconda](https://www.anaconda.com/download) first, and then:\n",
"\n",
"```bash\n",
"# Activate your main conda environment if it is not loaded in your .bashrc.\n",
"# E.g. run the following if you have miniconda installed in e.g. ~/miniconda3\n",
"source ~/miniconda3/bin/activate\n",
"\n",
"# Create a horton3 conda environment. (optional, recommended)\n",
"conda create -n horton3\n",
"source activate horton3\n",
"\n",
"# Install the stable release.\n",
"conda install gbasis -c theochem\n",
"\n",
"# Unstable releases\n",
"# (Only do this if you understand the implications.)\n",
"# Install the testing release. (beta)\n",
"conda install -c theochem/label/test gbasis\n",
"# Install the development release. (alpha)\n",
"conda install -c theochem/label/dev gbasis\n",
"```\n",
"\n",
"## Installation with Pip\n",
"\n",
"1. You can work in a [virtual environment](https://docs.python.org/3/tutorial/venv.html):\n",
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"source ~/horton3/bin/activate\n",
"\n",
"# Install the stable release in the venv horton3.\n",
"pip3 install gbasis\n",
"pip3 install qc-gbasis\n",
"# alternative: python3 -m pip install gbasis\n",
"\n",
"# For developers, install a pre-release (alpha or beta).\n",
"# (Only do this if you understand the implications.)\n",
"pip3 install --pre gbasis\n",
"pip3 install --pre qc-gbasis\n",
"# alternative: python3 -m pip install --pre gbasis\n",
"```\n",
"\n",
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