diff --git a/.github/workflows/pytest.yml b/.github/workflows/pytest.yml index 7ceefadb..cf2b1b73 100644 --- a/.github/workflows/pytest.yml +++ b/.github/workflows/pytest.yml @@ -6,13 +6,13 @@ on: branches: [ main ] paths: - flowermd/** - - environment-cpu.yml + - environment.yml - .github/workflows/pytest.yml pull_request: branches: [ main ] paths: - flowermd/** - - environment-cpu.yml + - environment.yml - .github/workflows/pytest.yml # Allows workflow to be manually triggered workflow_dispatch: @@ -28,7 +28,7 @@ jobs: - name: Build environment uses: conda-incubator/setup-miniconda@v2 with: - environment-file: environment-cpu.yml + environment-file: environment.yml miniforge-variant: Mambaforge miniforge-version: 4.9.2-4 use-mamba: true diff --git a/CONTRIBUTING.md b/CONTRIBUTING.md index 58d62ca8..b6f41c76 100644 --- a/CONTRIBUTING.md +++ b/CONTRIBUTING.md @@ -25,7 +25,7 @@ We welcome all code contributions in the form of pull requests. If you are interested in contributing code, please follow the steps below: - Fork the repository (default branch is `main`) - Create a new branch for your feature/bug fix -- Create the `flowermd` conda environment using the `environment-cpu.yml` or `environment-gpu.yml` file +- Create the `flowermd` conda environment using the `environment-dev.yml` file - Make your changes - Install the latest version of pre-commit using `conda install -c conda-forge pre-commit` and run `pre-commit install` in the root directory of the repository - Commit your changes and make sure all the pre-commit hooks pass diff --git a/docs/source/installation.rst b/docs/source/installation.rst index a28465c4..1e0945fb 100644 --- a/docs/source/installation.rst +++ b/docs/source/installation.rst @@ -2,6 +2,14 @@ Installation ============ +Install from anaconda +--------------------------------------- +flowerMD is available on `conda-forge `_ +:: + + $ conda install -c conda-forge flowermd + + Install from source --------------------------------------- @@ -14,6 +22,6 @@ Install from source 2. Set up and activate environment: :: - $ conda env create -f environment-cpu.yml + $ conda env create -f environment.yml $ conda activate flowermd $ python -m pip install . diff --git a/environment-dev.yml b/environment-dev.yml index 942b2788..9ca8771d 100644 --- a/environment-dev.yml +++ b/environment-dev.yml @@ -1,17 +1,18 @@ -name: flowermd +name: flowermd-dev channels: - conda-forge dependencies: - - foyer + - foyer >=0.12.0 - fresnel - freud >=2.13.1 - gmso >=0.11.2 - gsd >=3.0 - - hoomd=4.3=*cpu* + - hoomd=4.3 - mbuild >=0.16.4 - numpy - - openbabel + - openbabel >=3 - pip + - pre-commit - py3Dmol - pytest - pytest-cov diff --git a/environment-gpu.yml b/environment-gpu.yml deleted file mode 100644 index 4fcf2d0c..00000000 --- a/environment-gpu.yml +++ /dev/null @@ -1,21 +0,0 @@ -name: flowermd -channels: - - conda-forge -dependencies: - - foyer - - fresnel - - freud >=2.13.1 - - gmso >=0.11.2 - - gsd >=3.0 - - hoomd=4.3=*gpu* - - 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 diff --git a/environment-cpu.yml b/environment.yml similarity index 77% rename from environment-cpu.yml rename to environment.yml index 942b2788..5f7a652b 100644 --- a/environment-cpu.yml +++ b/environment.yml @@ -2,19 +2,17 @@ name: flowermd channels: - conda-forge dependencies: - - foyer + - foyer >=0.12.0 - fresnel - freud >=2.13.1 - gmso >=0.11.2 - gsd >=3.0 - - hoomd=4.3=*cpu* + - hoomd=4.3 - mbuild >=0.16.4 - numpy - - openbabel + - openbabel >=3 - pip - py3Dmol - - pytest - - pytest-cov - python >=3.10 - fresnel >=0.13.5 - cmeutils >=1.0