installation instructions

[Yunhui Ge]

Below are verified steps to install the current BICePs version (2.0b0):

conda create -n biceps python=3.7
conda activate biceps
conda install numpy
conda install -c conda-forge mdtraj==1.9.3
pip install pymbar==3.0.2
pip install -i https://pypi.anaconda.org/rraddi/simple biceps

[Rob Raddi]

I may have fixed some dependency issues noted above. Unfortunately, mdtraj may need to be preinstalled.
Install from pip

 $ conda install -c conda-forge mdtraj  
 $ pip install biceps                   

Install from conda

  $ conda create -n biceps python=3.7    
  $ conda activate biceps                
  $ conda install -c rraddi biceps      # -c is temporary 

[Rob Raddi]

Use built-in GitHub Actions to build across multiple operating systems and run tests (CI/CD). In addition, the link for these package releases on GitHub can be used as the main source for package managers like pip and conda when uploading the package.

Below is the start of a continuous integration yaml file biceps/.github/workflows/ci.yaml

jobs:
   build:
      strategy:
         matrix:
            os:
               - macOS-latest
               - ubuntu-latest
               - windos-latest
...

Here's an example of an issue template used by SciPy.