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vvoelz / biceps

Bayesian inference of conformational populations
https://github.com/vvoelz/biceps
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installation instructions #84

Open yunhuige opened 3 years ago

yunhuige commented 3 years ago

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
robraddi commented 3 years ago

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
robraddi commented 3 years ago

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.