From 879fb3b41e0aeb60d646d66c3a164c1cab59d789 Mon Sep 17 00:00:00 2001 From: Fanwang Meng Date: Tue, 1 Oct 2024 20:44:32 -0400 Subject: [PATCH 1/4] Clean up README.md --- README.md | 1 - 1 file changed, 1 deletion(-) diff --git a/README.md b/README.md index 61e68529..2e1aceec 100644 --- a/README.md +++ b/README.md @@ -4,7 +4,6 @@ [![pytest](https://github.com/theochem/gbasis/actions/workflows/pytest.yaml/badge.svg?branch=master)](https://github.com/theochem/gbasis/actions/workflows/pytest.yaml) [![codecov](https://codecov.io/gh/theochem/gbasis/graph/badge.svg?token=QPUfAWj7vf)](https://codecov.io/gh/theochem/gbasis) [![PyPI](https://img.shields.io/pypi/v/qc-gbasis.svg)](https://pypi.python.org/pypi/qc-gbasis/) -![Version](https://img.shields.io/pypi/pyversions/qc-gbasis.svg) ![License](https://img.shields.io/github/license/theochem/gbasis) [![documentation](https://github.com/theochem/gbasis/actions/workflows/build_website.yaml/badge.svg?branch=master)](https://github.com/theochem/gbasis/actions/workflows/build_website.yaml) From e9dff0c670c4ab5800c67d774252910424e172d2 Mon Sep 17 00:00:00 2001 From: Fanwang Meng Date: Tue, 1 Oct 2024 20:44:47 -0400 Subject: [PATCH 2/4] Update installation guide in notebook --- website/installation.ipynb | 38 +++++++++----------------------------- 1 file changed, 9 insertions(+), 29 deletions(-) diff --git a/website/installation.ipynb b/website/installation.ipynb index 27729463..28de46f1 100644 --- a/website/installation.ipynb +++ b/website/installation.ipynb @@ -18,39 +18,19 @@ "\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", @@ -64,12 +44,12 @@ "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", From 6bb99a51e55392731f101fa9270ccacf44df9b34 Mon Sep 17 00:00:00 2001 From: Fanwang Meng Date: Tue, 1 Oct 2024 20:51:26 -0400 Subject: [PATCH 3/4] Update year header --- website/_config.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/website/_config.yml b/website/_config.yml index caac2840..d0516e5a 100644 --- a/website/_config.yml +++ b/website/_config.yml @@ -61,7 +61,7 @@ launch_buttons: thebe : true colab_url: "https://colab.research.google.com" -copyright: "2022-2023" +copyright: "2022-2024" html: use_issues_button: true From 2baa8fbaf1258a4ca651b91ffec6e20286c47819 Mon Sep 17 00:00:00 2001 From: Fanwang Meng Date: Tue, 1 Oct 2024 21:15:20 -0400 Subject: [PATCH 4/4] Add installation guide in README.md --- README.md | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index 2e1aceec..d99bdda0 100644 --- a/README.md +++ b/README.md @@ -33,7 +33,13 @@ Please use the following citation in any publication using `gbasis` library: ## Installation -[See the website for installation instructions.](https://gbasis.qcdevs.org/installation.html) +To install the latest release of `qc-gbasis`, run as follows: + +```bash +python -m pip install qc-gbasis +``` + +See https://gbasis.qcdevs.org/installation.html for full details. ## Contributing