diff --git a/README.md b/README.md index d2cff320..59b6a7fd 100644 --- a/README.md +++ b/README.md @@ -1,5 +1,7 @@ [![pytest](https://github.com/cmelab/flowerMD/actions/workflows/pytest.yml/badge.svg)](https://github.com/cmelab/flowerMD/actions/workflows/pytest.yml) [![codecov](https://codecov.io/gh/cmelab/flowerMD/branch/main/graph/badge.svg?token=86LY9WHSH6)](https://codecov.io/gh/cmelab/flowerMD) +[![Anaconda-Server Badge](https://anaconda.org/conda-forge/flowermd/badges/version.svg)](https://anaconda.org/conda-forge/flowermd) +[![Anaconda-Server Badge](https://anaconda.org/conda-forge/flowermd/badges/latest_release_date.svg)](https://anaconda.org/conda-forge/flowermd) ## flowerMD: Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics flowerMD is a modular “wrapper” package for molecular dynamics (MD) simulation pipeline development, designed to enable fast, reproducible, @@ -14,22 +16,43 @@ flowerMD agnostic to system identity, forcefield, and thermodynamic ensemble, and allowing for growth on an as-needed basis. +Installing flowermd +=================== -## Installation +Installing `flowermd` from the `conda-forge` channel can be achieved by adding `conda-forge` to your channels with: -### 1. Clone this repository: ### +``` +conda config --add channels conda-forge +conda config --set channel_priority strict +``` + +Once the `conda-forge` channel has been enabled, `flowermd` can be installed with `conda`: + +``` +conda install flowermd +``` + +or with `mamba`: + +``` +mamba install flowermd +``` + +**Installing from source for development:** + +Clone this repository: ``` git clone git@github.com:cmelab/flowerMD.git cd flowerMD ``` -### 2. Set up and activate environment: ### -#### a. Using HOOMD-blue from conda: +Set up and activate environment: + ``` -conda env create -f environment-cpu.yml +conda env create -f environment-dev.yml conda activate flowermd -python -m pip install . +python -m pip install -e . ``` ## Basic Usage diff --git a/environment-dev.yml b/environment-dev.yml new file mode 100644 index 00000000..942b2788 --- /dev/null +++ b/environment-dev.yml @@ -0,0 +1,21 @@ +name: flowermd +channels: + - conda-forge +dependencies: + - foyer + - fresnel + - freud >=2.13.1 + - gmso >=0.11.2 + - gsd >=3.0 + - hoomd=4.3=*cpu* + - mbuild >=0.16.4 + - numpy + - openbabel + - pip + - py3Dmol + - pytest + - pytest-cov + - python >=3.10 + - fresnel >=0.13.5 + - cmeutils >=1.0 + - grits >=0.3.0