circleci

Build AmberTools with conda and docker. This is beta version.

• Update AmberTools version

    # change v16 to v17
    python scripts/update_ambertools_version.py 16 17

• centos:5 derived image is used.

• Proposed usage

    conda install -c http://ambermd.org/conda/ ambertools=16

    # current working version with python=3.5
    conda install -c hainm ambertools=16

    # search
    anaconda search ambertools

• How to build

  1. Make a git commit to this repo. Circleci (and travis) will do the rest. Built packages can retrieved from below url:

      https://circleci.com/gh/Amber-MD/ambertools-conda-build/{build_number}#artifacts/containers/0
      Note: Need to replace {build_number} by the commit number
      e.g:
      https://circleci.com/gh/Amber-MD/ambertools-conda-build/153#artifacts/containers/0

  2. Or: build locally
  • by docker container

      # update build.sh if needed
      sh build.sh

  • by conda

  conda build recipe

• How continuous integration services are being used?

  • travis : test building ambermini, full ambertools with GNU compiler, not use docker.
  • circleci: test building ambermini with our ('ambermd/amber-build-box') docker image.
  • Why? just for testing