rename env files, update docs

.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

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

docs/source/installation.rst

@@ -2,6 +2,14 @@
 Installation
 ============
 
+Install from anaconda
+---------------------------------------
+flowerMD is available on `conda-forge <https://anaconda.org/conda-forge/flowermd>`_
+::
+
+    $ 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 .

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

environment-cpu.yml → 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