E2EDNA2/e2edna-env.yml at main · InfluenceFunctional/E2EDNA2 · GitHub

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name: e2edna
channels:
  - conda-forge
  - defaults
dependencies:
  - ambertools=21.11=py39hf80593e_0
  - arpack=3.7.0=hefb7bc6_2
  - astunparse=1.6.3=pyhd8ed1ab_0
  - biopython=1.78=py39h9ed2024_0
  - blas=1.0=mkl
  - blosc=1.21.0=he49afe7_0
  - boost-cpp=1.74.0=hf3dc895_5
  - brotli=1.0.9=h0d85af4_6
  - brotli-bin=1.0.9=h0d85af4_6
  - bzip2=1.0.8=h0d85af4_4
  - c-ares=1.18.1=h0d85af4_0
  - c-compiler=1.3.0=h0d85af4_0
  - ca-certificates=2021.10.8=h033912b_0
  - cctools=973.0.1=hd9211c8_5
  - cctools_osx-64=973.0.1=hb41342b_5
  - certifi=2021.10.8=py39h6e9494a_1
  - cftime=1.5.1.1=py39hc89836e_1
  - clang=11.1.0=h694c41f_1
  - clang-11=11.1.0=default_he082bbe_1
  - clang_osx-64=11.1.0=hc8532ff_6
  - clangxx=11.1.0=default_he082bbe_1
  - clangxx_osx-64=11.1.0=h2c55bc3_6
  - colorama=0.4.4=pyh9f0ad1d_0
  - compiler-rt=11.1.0=h654b07c_0
  - compiler-rt_osx-64=11.1.0=h8c5fa43_0
  - compilers=1.3.0=h694c41f_0
  - curl=7.81.0=hf45b732_0
  - cxx-compiler=1.3.0=h940c156_0
  - cycler=0.11.0=pyhd8ed1ab_0
  - cython=0.29.26=py39h9fcab8e_0
  - fftw=3.3.10=nompi_hf082fe4_102
  - fonttools=4.28.5=py39h89e85a6_0
  - fortran-compiler=1.3.0=h6818c3e_0
  - freetype=2.10.4=h4cff582_1
  - gfortran=9.3.0=h768ea0c_15
  - gfortran_impl_osx-64=9.3.0=h9cc0e5e_23
  - gfortran_osx-64=9.3.0=h18f7dce_15
  - gmp=6.2.1=h2e338ed_0
  - griddataformats=0.6.0=pyhd8ed1ab_0
  - gsd=2.5.1=py39hc89836e_0
  - hdf4=4.2.15=hefd3b78_3
  - hdf5=1.12.1=nompi_h2f0ef1a_103
  - icu=69.1=he49afe7_0
  - intel-openmp=2021.4.0=hecd8cb5_3538
  - isl=0.22.1=hb1e8313_2
  - jbig=2.1=h0d85af4_2003
  - joblib=1.1.0=pyhd8ed1ab_0
  - jpeg=9d=hbcb3906_0
  - khronos-opencl-icd-loader=2022.01.04=h0d85af4_0
  - kiwisolver=1.3.2=py39hf018cea_1
  - krb5=1.19.2=hcfbf3a7_3
  - lcms2=2.12=h577c468_0
  - ld64=609=hd2e7500_5
  - ld64_osx-64=609=h6adca69_5
  - lerc=3.0=he49afe7_0
  - libblas=3.9.0=12_osx64_mkl
  - libbrotlicommon=1.0.9=h0d85af4_6
  - libbrotlidec=1.0.9=h0d85af4_6
  - libbrotlienc=1.0.9=h0d85af4_6
  - libcblas=3.9.0=12_osx64_mkl
  - libclang-cpp11.1=11.1.0=default_he082bbe_1
  - libcurl=7.81.0=hf45b732_0
  - libcxx=12.0.0=h2f01273_0
  - libdeflate=1.8=h0d85af4_0
  - libedit=3.1.20210910=hca72f7f_0
  - libev=4.33=haf1e3a3_1
  - libffi=3.3=hb1e8313_2
  - libgfortran=5.0.0=9_3_0_h6c81a4c_23
  - libgfortran-devel_osx-64=9.3.0=h6c81a4c_23
  - libgfortran5=9.3.0=h6c81a4c_23
  - libiconv=1.16=haf1e3a3_0
  - liblapack=3.9.0=12_osx64_mkl
  - libllvm11=11.1.0=hd011deb_2
  - libnetcdf=4.8.1=nompi_h6609ca0_101
  - libnghttp2=1.43.0=h6f36284_1
  - libpng=1.6.37=h7cec526_2
  - libssh2=1.10.0=h52ee1ee_2
  - libtiff=4.3.0=hd146c10_2
  - libwebp-base=1.2.1=h0d85af4_0
  - libxcb=1.13=h0d85af4_1004
  - libzip=1.8.0=h8b0c345_1
  - libzlib=1.2.11=h9173be1_1013
  - llvm-openmp=12.0.1=hda6cdc1_1
  - llvm-tools=11.1.0=hd011deb_2
  - lz4-c=1.9.3=he49afe7_1
  - matplotlib-base=3.5.1=py39hb07454d_0
  - mdanalysis=2.0.0=py39h9fcab8e_1
  - mdtraj=1.9.7=py39h996af62_1
  - mkl=2021.4.0=hecd8cb5_637
  - mkl-service=2.4.0=py39h9ed2024_0
  - mkl_fft=1.3.1=py39h4ab4a9b_0
  - mkl_random=1.2.2=py39hb2f4e1b_0
  - mmtf-python=1.1.2=py_0
  - mock=4.0.3=py39h6e9494a_2
  - mpc=1.2.1=hbb51d92_0
  - mpfr=4.1.0=h0f52abe_1
  - msgpack-python=1.0.3=py39hf018cea_0
  - munkres=1.1.4=pyh9f0ad1d_0
  - ncurses=6.3=hca72f7f_2
  - netcdf-fortran=4.5.4=nompi_h9ed14b0_100
  - netcdf4=1.5.8=nompi_py39he7d1c46_101
  - networkx=2.6.3=pyhd8ed1ab_1
  - numexpr=2.8.0=py39h4d6be9b_0
  - numpy=1.21.2=py39h4b4dc7a_0
  - numpy-base=1.21.2=py39he0bd621_0
  - ocl_icd_wrapper_apple=1.0.0=hbcb3906_0
  - olefile=0.46=pyh9f0ad1d_1
  - openjpeg=2.4.0=h6e7aa92_1
  - openmm=7.7.0=py39h8d72adf_0_khronos
  - openssl=1.1.1l=h0d85af4_0
  - packaging=21.3=pyhd8ed1ab_0
  - packmol=20.010=h508aa58_0
  - pandas=1.3.5=py39h4d6be9b_0
  - patsy=0.5.2=pyhd8ed1ab_0
  - perl=5.32.1=1_h0d85af4_perl5
  - pillow=8.4.0=py39he9bb72f_0
  - pip=21.2.4=py39hecd8cb5_0
  - pthread-stubs=0.4=hc929b4f_1001
  - pyparsing=3.0.6=pyhd8ed1ab_0
  - pytables=3.6.1=py39hfd850c7_5
  - python=3.9.7=h88f2d9e_1
  - python-dateutil=2.8.2=pyhd8ed1ab_0
  - python_abi=3.9=2_cp39
  - pytz=2021.3=pyhd8ed1ab_0
  - readline=8.1=h05e3726_0
  - scikit-learn=1.0.2=py39hd4eea88_0
  - scipy=1.7.3=py39h056f1c0_0
  - seaborn=0.11.2=hd8ed1ab_0
  - seaborn-base=0.11.2=pyhd8ed1ab_0
  - setuptools=58.0.4=py39hecd8cb5_0
  - sigtool=0.1.2=h504443f_1
  - six=1.16.0=pyhd3eb1b0_0
  - snappy=1.1.8=hb1e8313_3
  - sqlite=3.37.0=h707629a_0
  - statsmodels=0.13.1=py39hc89836e_0
  - tapi=1100.0.11=h9ce4665_0
  - threadpoolctl=3.0.0=pyh8a188c0_0
  - tk=8.6.11=h7bc2e8c_0
  - tqdm=4.62.3=pyhd8ed1ab_0
  - tzdata=2021e=hda174b7_0
  - wheel=0.37.1=pyhd3eb1b0_0
  - xorg-kbproto=1.0.7=h35c211d_1002
  - xorg-libice=1.0.10=h0d85af4_0
  - xorg-libsm=1.2.3=h0d85af4_1000
  - xorg-libx11=1.7.2=h0d85af4_0
  - xorg-libxau=1.0.9=h35c211d_0
  - xorg-libxdmcp=1.1.3=h35c211d_0
  - xorg-libxext=1.3.4=h0d85af4_1
  - xorg-libxt=1.2.1=h0d85af4_2
  - xorg-xextproto=7.3.0=h35c211d_1002
  - xorg-xproto=7.0.31=h35c211d_1007
  - xz=5.2.5=h1de35cc_0
  - zlib=1.2.11=h9173be1_1013
  - zstd=1.5.1=h582d3a0_0
  - pip:
    - amberlite==16.0
    - amberutils==21.0
    - jinja2==3.0.3
    - markupsafe==2.0.1
    - mmpbsa-py==16.0
    - packmol-memgen==1.2.1rc0
    - parmed==3.2.0
    - pdb4amber==20.1
    - peptidebuilder==1.1.0
    - pytraj==2.0.6
    - sander==16.0
    - seqfold==0.7.11