setup.yaml

name: AdaptiveMD


authors:
  - Jan-Hendrik Prinz
  - Frank Noe
  - John Ossyra


emails:
  - jossyra@vols.utk.edu
  - jan-hendrik.prinz@fu-berlin.de


description: 'A framework to run Molecular Dynamics Simulations in Adaptive Sampling Workflows.'


long_description: |
  AdaptiveMD is a pure python package that implements a distributed
  computing framework to facilitate running MD simulations that are
  continually adapted using Markov State Models.


classifiers: |
  Development Status :: 3 - Alpha
  Intended Audience :: Science/Research
  Intended Audience :: Developers
  License :: OSI Approved :: GNU Lesser General
  Public License v2.1 or later (LGPLv2.1+)
  Programming Language :: Python
  Programming Language :: Python :: 2
  Topic :: Scientific/Engineering :: Bio-Informatics
  Topic :: Scientific/Engineering :: Chemistry
  Operating System :: POSIX
  Operating System :: Unix
  Operating System :: MacOS


download_url: https://github.com/markovmodel/adaptivemd
url:          https://github.com/markovmodel/adaptivemd


packages:
  - adaptivemd
  - adaptivemd.analysis
  - adaptivemd.engine
  - adaptivemd.analysis.pyemma
  - adaptivemd.engine.openmm
  - adaptivemd.mongodb
  #- adaptivemd.rp

platforms:
  - Linux
  - Mac OS X

released: false


scripts:
  - adaptivemd/scripts/adaptivemdworker


install_requires:
  - python
  - jsonschema
  - pyyaml
  - six
  - numpy
  - ujson
  #- radical.pilot
  - pymongo>=3


include_package_data: true

package_data:
  adaptivemd:
    - adaptivemd/scripts/_run_.py

license: LGPL 2.1 or later
license_file: LICENSE