environment.yml

name: struct-evo
channels:
  - pytorch
  - pyg
  - conda-forge
  - defaults
dependencies:
  - _libgcc_mutex=0.1=main
  - _openmp_mutex=5.1=1_gnu
  - abseil-cpp=20211102.0=hd4dd3e8_0
  - anyio=4.2.0=py39h06a4308_0
  - argon2-cffi=21.3.0=pyhd3eb1b0_0
  - argon2-cffi-bindings=21.2.0=py39h7f8727e_0
  - arrow-cpp=14.0.2=h374c478_1
  - asttokens=2.0.5=pyhd3eb1b0_0
  - attrs=23.1.0=py39h06a4308_0
  - aws-c-auth=0.6.19=h5eee18b_0
  - aws-c-cal=0.5.20=hdbd6064_0
  - aws-c-common=0.8.5=h5eee18b_0
  - aws-c-compression=0.2.16=h5eee18b_0
  - aws-c-event-stream=0.2.15=h6a678d5_0
  - aws-c-http=0.6.25=h5eee18b_0
  - aws-c-io=0.13.10=h5eee18b_0
  - aws-c-mqtt=0.7.13=h5eee18b_0
  - aws-c-s3=0.1.51=hdbd6064_0
  - aws-c-sdkutils=0.1.6=h5eee18b_0
  - aws-checksums=0.1.13=h5eee18b_0
  - aws-crt-cpp=0.18.16=h6a678d5_0
  - aws-sdk-cpp=1.10.55=h721c034_0
  - backcall=0.2.0=pyhd3eb1b0_0
  - beautifulsoup4=4.12.3=py39h06a4308_0
  - blas=1.0=mkl
  - bleach=4.1.0=pyhd3eb1b0_0
  - bokeh=2.4.3=py39h06a4308_0
  - boost-cpp=1.82.0=hdb19cb5_2
  - bottleneck=1.3.7=py39ha9d4c09_0
  - brotli=1.0.9=h5eee18b_8
  - brotli-bin=1.0.9=h5eee18b_8
  - brotli-python=1.0.9=py39h5a03fae_7
  - bzip2=1.0.8=h5eee18b_6
  - c-ares=1.19.1=h5eee18b_0
  - ca-certificates=2024.3.11=h06a4308_0
  - certifi=2024.6.2=py39h06a4308_0
  - cffi=1.16.0=py39h5eee18b_1
  - charset-normalizer=3.3.2=pyhd8ed1ab_0
  - click=8.1.7=py39h06a4308_0
  - cloudpickle=2.2.1=py39h06a4308_0
  - colorama=0.4.6=pyhd8ed1ab_0
  - colorcet=3.0.0=py39h06a4308_0
  - comm=0.2.1=py39h06a4308_0
  - contourpy=1.2.0=py39hdb19cb5_0
  - cudatoolkit=11.3.1=h2bc3f7f_2
  - cycler=0.11.0=pyhd3eb1b0_0
  - cyrus-sasl=2.1.28=h52b45da_1
  - cytoolz=0.12.2=py39h5eee18b_0
  - dask=2023.11.0=py39h06a4308_0
  - dask-core=2023.11.0=py39h06a4308_0
  - datashader=0.14.1=py39h06a4308_1
  - datashape=0.5.4=py39h06a4308_1
  - dbus=1.13.18=hb2f20db_0
  - debugpy=1.6.7=py39h6a678d5_0
  - decorator=5.1.1=pyhd3eb1b0_0
  - defusedxml=0.7.1=pyhd3eb1b0_0
  - distributed=2023.11.0=py39h06a4308_0
  - entrypoints=0.4=py39h06a4308_0
  - et_xmlfile=1.1.0=py39h06a4308_0
  - exceptiongroup=1.2.0=py39h06a4308_0
  - executing=0.8.3=pyhd3eb1b0_0
  - expat=2.6.2=h6a678d5_0
  - fontconfig=2.14.1=h4c34cd2_2
  - fonttools=4.51.0=py39h5eee18b_0
  - freetype=2.12.1=h4a9f257_0
  - fsspec=2024.3.1=py39h06a4308_0
  - gflags=2.2.2=h6a678d5_1
  - glib=2.78.4=h6a678d5_0
  - glib-tools=2.78.4=h6a678d5_0
  - glog=0.5.0=h6a678d5_1
  - grpc-cpp=1.48.2=he1ff14a_1
  - gst-plugins-base=1.14.1=h6a678d5_1
  - gstreamer=1.14.1=h5eee18b_1
  - heapdict=1.0.1=pyhd3eb1b0_0
  - holoviews=1.15.0=py39h06a4308_1
  - hvplot=0.8.0=py39h06a4308_0
  - icu=73.1=h6a678d5_0
  - idna=3.7=pyhd8ed1ab_0
  - importlib-metadata=7.0.1=py39h06a4308_0
  - importlib_resources=6.1.1=py39h06a4308_1
  - intel-openmp=2023.1.0=hdb19cb5_46306
  - ipykernel=6.28.0=py39h06a4308_0
  - ipython=8.15.0=py39h06a4308_0
  - ipython_genutils=0.2.0=pyhd3eb1b0_1
  - jedi=0.18.1=py39h06a4308_1
  - jinja2=2.11.3=pyhd8ed1ab_2
  - joblib=1.4.2=pyhd8ed1ab_0
  - jpeg=9e=h5eee18b_1
  - jsonschema=4.19.2=py39h06a4308_0
  - jsonschema-specifications=2023.7.1=py39h06a4308_0
  - jupyter_client=7.4.9=py39h06a4308_0
  - jupyter_core=5.7.2=py39h06a4308_0
  - jupyter_events=0.10.0=py39h06a4308_0
  - jupyter_server=2.10.0=py39h06a4308_0
  - jupyter_server_terminals=0.4.4=py39h06a4308_1
  - jupyterlab_pygments=0.2.2=py39h06a4308_0
  - kiwisolver=1.4.4=py39h6a678d5_0
  - krb5=1.20.1=h143b758_1
  - lcms2=2.12=h3be6417_0
  - ld_impl_linux-64=2.38=h1181459_1
  - lerc=3.0=h295c915_0
  - libboost=1.82.0=h109eef0_2
  - libbrotlicommon=1.0.9=h5eee18b_8
  - libbrotlidec=1.0.9=h5eee18b_8
  - libbrotlienc=1.0.9=h5eee18b_8
  - libclang=14.0.6=default_hc6dbbc7_1
  - libclang13=14.0.6=default_he11475f_1
  - libcups=2.4.2=h2d74bed_1
  - libcurl=8.7.1=h251f7ec_0
  - libdeflate=1.17=h5eee18b_1
  - libedit=3.1.20230828=h5eee18b_0
  - libev=4.33=h7f8727e_1
  - libevent=2.1.12=hdbd6064_1
  - libffi=3.4.4=h6a678d5_1
  - libgcc-ng=11.2.0=h1234567_1
  - libgfortran-ng=11.2.0=h00389a5_1
  - libgfortran5=11.2.0=h1234567_1
  - libglib=2.78.4=hdc74915_0
  - libgomp=11.2.0=h1234567_1
  - libiconv=1.16=h5eee18b_3
  - libllvm14=14.0.6=hdb19cb5_3
  - libnghttp2=1.57.0=h2d74bed_0
  - libpng=1.6.39=h5eee18b_0
  - libpq=12.17=hdbd6064_0
  - libprotobuf=3.20.3=he621ea3_0
  - libsodium=1.0.18=h7b6447c_0
  - libssh2=1.11.0=h251f7ec_0
  - libstdcxx-ng=11.2.0=h1234567_1
  - libthrift=0.15.0=h1795dd8_2
  - libtiff=4.5.1=h6a678d5_0
  - libuuid=1.41.5=h5eee18b_0
  - libuv=1.44.2=h5eee18b_0
  - libwebp-base=1.3.2=h5eee18b_0
  - libxcb=1.15=h7f8727e_0
  - libxkbcommon=1.0.1=h5eee18b_1
  - libxml2=2.10.4=hfdd30dd_2
  - llvmlite=0.42.0=py39h6a678d5_0
  - locket=1.0.0=py39h06a4308_0
  - lz4=4.3.2=py39h5eee18b_0
  - lz4-c=1.9.4=h6a678d5_1
  - markdown=3.4.1=py39h06a4308_0
  - markupsafe=1.1.1=py39h3811e60_3
  - matplotlib=3.8.0=py39h06a4308_0
  - matplotlib-base=3.8.0=py39h1128e8f_0
  - matplotlib-inline=0.1.6=py39h06a4308_0
  - mistune=0.8.4=py39h27cfd23_1000
  - mkl=2023.1.0=h213fc3f_46344
  - mkl-service=2.4.0=py39h5eee18b_1
  - mkl_fft=1.3.8=py39h5eee18b_0
  - mkl_random=1.2.4=py39hdb19cb5_0
  - msgpack-python=1.0.3=py39hd09550d_0
  - multipledispatch=0.6.0=py39h06a4308_0
  - mysql=5.7.24=h721c034_2
  - nbclassic=1.1.0=py39h06a4308_0
  - nbclient=0.5.13=py39h06a4308_0
  - nbconvert=6.4.4=py39h06a4308_0
  - nbformat=5.9.2=py39h06a4308_0
  - ncurses=6.4=h6a678d5_0
  - nest-asyncio=1.6.0=py39h06a4308_0
  - notebook=6.5.7=py39h06a4308_0
  - notebook-shim=0.2.3=py39h06a4308_0
  - numba=0.59.1=py39h6a678d5_0
  - numexpr=2.8.7=py39h85018f9_0
  - numpy=1.22.3=py39hf6e8229_2
  - numpy-base=1.22.3=py39h060ed82_2
  - openjpeg=2.4.0=h9ca470c_1
  - openpyxl=3.0.10=py39h5eee18b_0
  - openssl=3.0.14=h5eee18b_0
  - orc=1.7.4=hb3bc3d3_1
  - overrides=7.4.0=py39h06a4308_0
  - packaging=23.2=py39h06a4308_0
  - pandocfilters=1.5.0=pyhd3eb1b0_0
  - panel=0.13.1=py39h06a4308_0
  - param=1.12.0=pyhd3eb1b0_0
  - parso=0.8.3=pyhd3eb1b0_0
  - partd=1.4.1=py39h06a4308_0
  - pcre2=10.42=hebb0a14_1
  - pexpect=4.8.0=pyhd3eb1b0_3
  - pickleshare=0.7.5=pyhd3eb1b0_1003
  - pillow=10.3.0=py39h5eee18b_0
  - pip=24.0=py39h06a4308_0
  - platformdirs=3.10.0=py39h06a4308_0
  - ply=3.11=py39h06a4308_0
  - prometheus_client=0.14.1=py39h06a4308_0
  - prompt-toolkit=3.0.43=py39h06a4308_0
  - psutil=5.9.0=py39h5eee18b_0
  - ptyprocess=0.7.0=pyhd3eb1b0_2
  - pure_eval=0.2.2=pyhd3eb1b0_0
  - pyarrow=14.0.2=py39h1eedbd7_0
  - pybind11-abi=4=hd8ed1ab_3
  - pycparser=2.21=pyhd3eb1b0_0
  - pyct=0.5.0=py39h06a4308_0
  - pyg=2.1.0=py39_torch_1.11.0_cu113
  - pygments=2.15.1=py39h06a4308_1
  - pyparsing=3.0.9=py39h06a4308_0
  - pyqt=5.15.10=py39h6a678d5_0
  - pyqt5-sip=12.13.0=py39h5eee18b_0
  - pysocks=1.7.1=pyha2e5f31_6
  - python=3.9.19=h955ad1f_1
  - python-dateutil=2.9.0post0=py39h06a4308_2
  - python-fastjsonschema=2.16.2=py39h06a4308_0
  - python-json-logger=2.0.7=py39h06a4308_0
  - python-lmdb=1.4.1=py39h6a678d5_0
  - python_abi=3.9=2_cp39
  - pytorch=1.11.0=py3.9_cuda11.3_cudnn8.2.0_0
  - pytorch-cluster=1.6.0=py39_torch_1.11.0_cu113
  - pytorch-mutex=1.0=cuda
  - pytorch-scatter=2.0.9=py39_torch_1.11.0_cu113
  - pytorch-sparse=0.6.15=py39_torch_1.11.0_cu113
  - pytz=2024.1=py39h06a4308_0
  - pyviz_comms=3.0.2=py39h06a4308_0
  - pyyaml=6.0.1=py39h5eee18b_0
  - pyzmq=24.0.1=py39h5eee18b_0
  - qt-main=5.15.2=h53bd1ea_10
  - re2=2022.04.01=h295c915_0
  - readline=8.2=h5eee18b_0
  - referencing=0.30.2=py39h06a4308_0
  - requests=2.32.3=pyhd8ed1ab_0
  - rfc3339-validator=0.1.4=py39h06a4308_0
  - rfc3986-validator=0.1.1=py39h06a4308_0
  - rpds-py=0.10.6=py39hb02cf49_0
  - s2n=1.3.27=hdbd6064_0
  - scikit-learn=1.4.2=py39h1128e8f_1
  - scipy=1.11.4=py39h5f9d8c6_0
  - send2trash=1.8.2=py39h06a4308_0
  - setuptools=69.5.1=py39h06a4308_0
  - sip=6.7.12=py39h6a678d5_0
  - six=1.16.0=pyhd3eb1b0_1
  - snappy=1.1.10=h6a678d5_1
  - sniffio=1.3.0=py39h06a4308_0
  - sortedcontainers=2.4.0=pyhd3eb1b0_0
  - soupsieve=2.5=py39h06a4308_0
  - sqlite=3.45.3=h5eee18b_0
  - stack_data=0.2.0=pyhd3eb1b0_0
  - tbb=2021.8.0=hdb19cb5_0
  - tblib=1.7.0=pyhd3eb1b0_0
  - terminado=0.17.1=py39h06a4308_0
  - testpath=0.6.0=py39h06a4308_0
  - threadpoolctl=3.5.0=pyhc1e730c_0
  - tk=8.6.14=h39e8969_0
  - tomli=2.0.1=py39h06a4308_0
  - toolz=0.12.0=py39h06a4308_0
  - tornado=6.4.1=py39h5eee18b_0
  - tqdm=4.66.4=pyhd8ed1ab_0
  - traitlets=5.14.3=py39h06a4308_0
  - typing-extensions=4.11.0=py39h06a4308_0
  - typing_extensions=4.11.0=py39h06a4308_0
  - unicodedata2=15.1.0=py39h5eee18b_0
  - urllib3=2.2.2=pyhd8ed1ab_0
  - utf8proc=2.6.1=h5eee18b_1
  - wcwidth=0.2.5=pyhd3eb1b0_0
  - webencodings=0.5.1=py39h06a4308_1
  - websocket-client=1.8.0=py39h06a4308_0
  - wheel=0.43.0=py39h06a4308_0
  - xarray=2023.6.0=py39h06a4308_0
  - xz=5.4.6=h5eee18b_1
  - yaml=0.2.5=h7b6447c_0
  - zeromq=4.3.5=h6a678d5_0
  - zict=3.0.0=py39h06a4308_0
  - zipp=3.17.0=py39h06a4308_0
  - zlib=1.2.13=h5eee18b_1
  - zstd=1.5.5=hc292b87_2
  - pip:
    - ablang==0.3.1
    - biopython==1.78
    - biotite==0.34.1
    - git+https://github.com/facebookresearch/esm.git
    - iqplot==0.3.3
    - msgpack==1.0.8
    - natsort==8.4.0
    - networkx==3.2.1
    - pandas==2.0.3
    - tzdata==2024.1
prefix: /data/home/vrs/miniconda3/envs/struct-evo