environment.yml

name: envopenyaff
channels:
  - conda-forge
  - defaults
dependencies:
  - _libgcc_mutex=0.1=conda_forge
  - _openmp_mutex=4.5=1_gnu
  - blas=1.0=mkl
  - ca-certificates=2020.12.5=ha878542_0
  - certifi=2020.12.5=py38h578d9bd_1
  - cudatoolkit=11.0.3=h15472ef_6
  - cython=0.29.21=py38h2531618_0
  - fftw=3.3.8=nompi_h7f3a6c3_1111
  - h5py=2.10.0=py38hd6299e0_1
  - hdf5=1.10.6=hb1b8bf9_0
  - intel-openmp=2020.2=254
  - ld_impl_linux-64=2.33.1=h53a641e_7
  - libedit=3.1.20191231=h14c3975_1
  - libffi=3.3=he6710b0_2
  - libgcc-ng=9.3.0=h2828fa1_18
  - libgfortran-ng=7.3.0=hdf63c60_0
  - libgomp=9.3.0=h2828fa1_18
  - libstdcxx-ng=9.3.0=h6de172a_18
  - mkl=2020.2=256
  - mkl-service=2.3.0=py38he904b0f_0
  - mkl_fft=1.2.0=py38h23d657b_0
  - mkl_random=1.1.1=py38h0573a6f_0
  - ncurses=6.2=he6710b0_1
  - numpy=1.19.2=py38h54aff64_0
  - numpy-base=1.19.2=py38hfa32c7d_0
  - ocl-icd=2.2.14=h7f98852_0
  - ocl-icd-system=1.0.0=1
  - openmm=7.5.0=py38hd674aa3_4
  - openssl=1.1.1i=h7f98852_0
  - pip=20.3.3=py38h06a4308_0
  - python=3.8.5=h7579374_1
  - python_abi=3.8=1_cp38
  - readline=8.0=h7b6447c_0
  - setuptools=51.3.3=py38h06a4308_4
  - six=1.15.0=py38h06a4308_0
  - sqlite=3.33.0=h62c20be_0
  - tk=8.6.10=hbc83047_0
  - wheel=0.36.2=pyhd3eb1b0_0
  - xz=5.2.5=h7b6447c_0
  - zlib=1.2.11=h7b6447c_3
  - mdtraj=1.9.5
  - pip:
    - cycler==0.10.0
    - future==0.18.2
    - kiwisolver==1.3.1
    - matplotlib==3.3.3
    - molmod==1.4.8
    - nose==1.3.7
    - pillow==8.1.0
    - pyparsing==3.0.0b2
    - python-dateutil==2.8.1
    - scipy==1.6.0
    - pyyaml==5.4.1
    - coverage==5.3.1
    - lxml==4.6.2
    - networkx>=2.5.1
      #- yaff==1.6.0.post17 # manual install