From f6988f597d0016dfe022875ff1b19ed37772fa55 Mon Sep 17 00:00:00 2001 From: marvinfriede <51965259+marvinfriede@users.noreply.github.com> Date: Tue, 16 Jan 2024 11:16:23 +0100 Subject: [PATCH] Fix link --- README.md | 20 ++++++++++---------- 1 file changed, 10 insertions(+), 10 deletions(-) diff --git a/README.md b/README.md index 459624e..3678b54 100644 --- a/README.md +++ b/README.md @@ -65,7 +65,7 @@ For alternative implementations, also check out: *tad-dftd4* can easily be installed with ``pip``. -```bash +```sh pip install tad-dftd4 ``` @@ -74,23 +74,23 @@ pip install tad-dftd4 This project is hosted on GitHub at [dftd4/tad-dftd4](https://github.com/dftd4/tad-dftd4). Obtain the source by cloning the repository with -```bash +```sh git clone https://github.com/dftd4/tad-dftd4 cd tad-dftd4 ``` We recommend using a [conda](https://conda.io/) environment to install the package. -You can setup the environment manager using a [mambaforge](https://github.com/conda-forge/miniforge>) installer. +You can setup the environment manager using a [mambaforge](https://github.com/conda-forge/miniforge) installer. Install the required dependencies from the conda-forge channel. -```bash +```sh mamba env create -n torch -f environment.yaml mamba activate torch ``` Install this project with ``pip`` in the environment -```bash +```sh pip install . ``` @@ -106,32 +106,32 @@ The following dependencies are required For development, additionally install the following tools in your environment. -```bash +```sh mamba install black covdefaults mypy pre-commit pylint pytest pytest-cov pytest-xdist tox pip install pytest-random-order ``` With pip, add the option ``-e`` for installing in development mode, and add ``[dev]`` for the development dependencies -```bash +```sh pip install -e .[dev] ``` The pre-commit hooks are initialized by running the following command in the root of the repository. -```bash +```sh pre-commit install ``` For testing all Python environments, simply run `tox`. -```bash +```sh tox ``` Note that this randomizes the order of tests but skips "large" tests. To modify this behavior, `tox` has to skip the optional *posargs*. -```bash +```sh tox -- test ```