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environment.yml
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environment.yml
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name: TransPolymer
channels:
- pytorch
- anaconda
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_kmp_llvm
- absl-py=1.4.0=pyhd8ed1ab_0
- aiohttp=3.7.0=py39h07f9747_0
- appdirs=1.4.4=pyh9f0ad1d_0
- async-timeout=3.0.1=py_1000
- attrs=23.1.0=pyh71513ae_1
- blas=1.0=mkl
- blinker=1.6.2=pyhd8ed1ab_0
- boost=1.74.0=py39h5472131_5
- boost-cpp=1.74.0=h75c5d50_8
- brotli=1.0.9=h166bdaf_9
- brotli-bin=1.0.9=h166bdaf_9
- brotlipy=0.7.0=py39h27cfd23_1003
- bzip2=1.0.8=h7b6447c_0
- c-ares=1.19.1=hd590300_0
- ca-certificates=2023.08.22=h06a4308_0
- cachetools=5.3.0=pyhd8ed1ab_0
- cairo=1.16.0=hb05425b_3
- certifi=2023.7.22=py39h06a4308_0
- cffi=1.15.1=py39h5eee18b_3
- chardet=3.0.4=py39h079e4ff_1008
- charset-normalizer=2.0.4=pyhd3eb1b0_0
- click=8.1.3=unix_pyhd8ed1ab_2
- colorama=0.4.6=py39h06a4308_0
- contourpy=1.1.0=py39h7633fee_0
- cryptography=39.0.1=py39h9ce1e76_2
- cudatoolkit=11.3.1=h2bc3f7f_2
- cycler=0.11.0=pyhd8ed1ab_0
- expat=2.5.0=hcb278e6_1
- ffmpeg=4.3=hf484d3e_0
- fftw=3.3.10=nompi_hc118613_108
- fontconfig=2.14.2=h14ed4e7_0
- fonttools=4.40.0=py39hd1e30aa_0
- freetype=2.12.1=h4a9f257_0
- freetype-py=2.4.0=pyhd8ed1ab_0
- giflib=5.2.1=h5eee18b_3
- glib=2.69.1=he621ea3_2
- gmp=6.2.1=h295c915_3
- gnutls=3.6.15=he1e5248_0
- google-auth=2.21.0=pyh1a96a4e_0
- google-auth-oauthlib=0.4.6=pyhd8ed1ab_0
- greenlet=2.0.2=py39h3d6467e_1
- grpcio=1.46.3=py39h7fbbf82_0
- icu=70.1=h27087fc_0
- idna=3.4=py39h06a4308_0
- importlib-metadata=6.7.0=pyha770c72_0
- importlib-resources=5.12.0=pyhd8ed1ab_0
- importlib_resources=5.12.0=pyhd8ed1ab_0
- intel-openmp=2023.1.0=hdb19cb5_46305
- jbig=2.1=h7f98852_2003
- joblib=1.2.0=pyhd8ed1ab_0
- jpeg=9e=h5eee18b_1
- kiwisolver=1.4.4=py39hf939315_1
- lame=3.100=h7b6447c_0
- lcms2=2.12=h3be6417_0
- ld_impl_linux-64=2.38=h1181459_1
- lerc=3.0=h295c915_0
- libblas=3.9.0=1_h86c2bf4_netlib
- libbrotlicommon=1.0.9=h166bdaf_9
- libbrotlidec=1.0.9=h166bdaf_9
- libbrotlienc=1.0.9=h166bdaf_9
- libcblas=3.9.0=5_h92ddd45_netlib
- libdeflate=1.8=h7f8727e_5
- libexpat=2.5.0=hcb278e6_1
- libffi=3.4.4=h6a678d5_0
- libgcc-ng=13.1.0=he5830b7_0
- libgfortran-ng=13.1.0=h69a702a_0
- libgfortran5=13.1.0=h15d22d2_0
- libiconv=1.16=h7f8727e_2
- libidn2=2.3.4=h5eee18b_0
- liblapack=3.9.0=5_h92ddd45_netlib
- libnsl=2.0.0=h7f98852_0
- libpng=1.6.39=h5eee18b_0
- libprotobuf=3.19.6=h3eb15da_0
- libsqlite=3.42.0=h2797004_0
- libstdcxx-ng=13.1.0=hfd8a6a1_0
- libtasn1=4.19.0=h5eee18b_0
- libtiff=4.3.0=h6f004c6_2
- libunistring=0.9.10=h27cfd23_0
- libuuid=2.38.1=h0b41bf4_0
- libwebp=1.2.4=h11a3e52_1
- libwebp-base=1.2.4=h5eee18b_1
- libxcb=1.15=h0b41bf4_0
- libzlib=1.2.13=hd590300_5
- llvm-openmp=16.0.6=h4dfa4b3_0
- lz4-c=1.9.4=h6a678d5_0
- markdown=3.4.3=pyhd8ed1ab_0
- markupsafe=2.1.3=py39hd1e30aa_0
- matplotlib-base=3.7.1=py39he190548_0
- mkl=2023.1.0=h6d00ec8_46342
- mkl-service=2.4.0=py39h5eee18b_1
- mkl_fft=1.3.6=py39h417a72b_1
- mkl_random=1.2.2=py39h417a72b_1
- multidict=6.0.4=py39h72bdee0_0
- munkres=1.1.4=pyh9f0ad1d_0
- ncurses=6.4=h6a678d5_0
- nettle=3.7.3=hbbd107a_1
- numpy=1.25.0=py39h5f9d8c6_0
- numpy-base=1.25.0=py39hb5e798b_0
- oauthlib=3.2.2=pyhd8ed1ab_0
- openh264=2.1.1=h4ff587b_0
- openssl=3.0.11=h7f8727e_2
- opentsne=0.6.2=py39h79cecc1_0
- packaging=23.1=pyhd8ed1ab_0
- pandas=2.0.2=py39h40cae4c_0
- patsy=0.5.3=pyhd8ed1ab_0
- pcre=8.45=h9c3ff4c_0
- pillow=9.4.0=py39h6a678d5_0
- pip=23.1.2=py39h06a4308_0
- pixman=0.40.0=h36c2ea0_0
- pooch=1.6.0=pyhd8ed1ab_0
- protobuf=3.19.6=py39h227be39_0
- pthread-stubs=0.4=h36c2ea0_1001
- pyasn1=0.4.8=py_0
- pyasn1-modules=0.2.7=py_0
- pycairo=1.24.0=py39hc92de75_0
- pycparser=2.21=pyhd3eb1b0_0
- pyjwt=2.7.0=pyhd8ed1ab_0
- pyopenssl=23.0.0=py39h06a4308_0
- pyparsing=3.1.0=pyhd8ed1ab_0
- pysocks=1.7.1=py39h06a4308_0
- python=3.9.16=h2782a2a_0_cpython
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python-tzdata=2023.3=pyhd8ed1ab_0
- python_abi=3.9=3_cp39
- pytorch=1.12.0=py3.9_cuda11.3_cudnn8.3.2_0
- pytorch-mutex=1.0=cuda
- pytz=2023.3=pyhd8ed1ab_0
- pyu2f=0.1.5=pyhd8ed1ab_0
- readline=8.2=h5eee18b_0
- reportlab=4.0.0=py39hd1e30aa_0
- requests=2.29.0=py39h06a4308_0
- requests-oauthlib=1.3.1=pyhd8ed1ab_0
- rlpycairo=0.2.0=pyhd8ed1ab_0
- rsa=4.9=pyhd8ed1ab_0
- scikit-learn=0.24.2=py39h7c5d8c9_1
- scipy=1.11.0=py39h6183b62_0
- seaborn=0.11.2=hd8ed1ab_0
- seaborn-base=0.11.2=pyhd8ed1ab_0
- setuptools=67.8.0=py39h06a4308_0
- six=1.16.0=pyh6c4a22f_0
- sqlalchemy=1.4.48=py39hd1e30aa_0
- sqlite=3.41.2=h5eee18b_0
- statsmodels=0.14.0=py39h0f8d45d_1
- tbb=2021.8.0=hdb19cb5_0
- tensorboard=2.9.1=pyhd8ed1ab_0
- tensorboard-data-server=0.6.1=py39h3ccb8fc_4
- tensorboard-plugin-wit=1.8.1=pyhd8ed1ab_0
- threadpoolctl=3.1.0=pyh8a188c0_0
- tk=8.6.12=h1ccaba5_0
- torchaudio=0.12.0=py39_cu113
- torchmetrics=0.9.2=pyhd8ed1ab_0
- torchvision=0.13.0=py39_cu113
- typing_extensions=4.6.3=py39h06a4308_0
- tzdata=2023c=h04d1e81_0
- unicodedata2=15.0.0=py39hb9d737c_0
- urllib3=1.26.16=py39h06a4308_0
- werkzeug=2.3.6=pyhd8ed1ab_0
- wheel=0.38.4=py39h06a4308_0
- xorg-libxau=1.0.11=hd590300_0
- xorg-libxdmcp=1.1.3=h7f98852_0
- xz=5.2.6=h166bdaf_0
- yarl=1.9.2=py39hd1e30aa_0
- zipp=3.15.0=pyhd8ed1ab_0
- zlib=1.2.13=hd590300_5
- zstd=1.5.2=h3eb15da_6
- pip:
- asttokens==2.4.0
- backcall==0.2.0
- beautifulsoup4==4.12.3
- bleach==6.1.0
- bokeh==3.3.0
- celluloid==0.2.0
- comm==0.2.0
- cssutils==2.9.0
- dataframe-image==0.2.3
- dataframe-to-image==0.0.1
- debugpy==1.8.0
- decorator==5.1.1
- defusedxml==0.7.1
- descriptastorus==2.5.0.23
- df2img==0.2.18
- exceptiongroup==1.1.3
- executing==2.0.0
- fairscale==0.4.6
- fastjsonschema==2.19.1
- filelock==3.12.2
- fsspec==2023.6.0
- html2image==2.0.4.3
- huggingface-hub==0.15.1
- ipykernel==6.26.0
- ipython==8.16.1
- jedi==0.19.1
- jinja2==3.1.2
- jsonschema==4.21.1
- jsonschema-specifications==2023.12.1
- jupyter-client==8.6.0
- jupyter-core==5.5.0
- jupyterlab-pygments==0.3.0
- kaleido==0.0.3
- lxml==5.1.0
- matplotlib-inline==0.1.6
- mistune==3.0.2
- mordred==1.2.0
- nbclient==0.9.0
- nbconvert==7.16.1
- nbformat==5.9.2
- nest-asyncio==1.5.8
- networkx==2.8.8
- pandas-flavor==0.6.0
- pandocfilters==1.5.1
- parso==0.8.3
- pexpect==4.8.0
- pickleshare==0.7.5
- platformdirs==3.11.0
- plotly==5.19.0
- prompt-toolkit==3.0.39
- psutil==5.9.6
- ptyprocess==0.7.0
- pure-eval==0.2.2
- pygments==2.16.1
- pyyaml==6.0
- pyzmq==25.1.1
- rdkit==2023.3.3
- referencing==0.33.0
- regex==2023.6.3
- rpds-py==0.18.0
- soupsieve==2.5
- stack-data==0.6.3
- tenacity==8.2.3
- tinycss2==1.2.1
- tokenizers==0.12.1
- torchinfo==1.8.0
- tornado==6.3.3
- tqdm==4.65.0
- traitlets==5.11.2
- transformers==4.20.1
- wcwidth==0.2.8
- webencodings==0.5.1
- websocket-client==1.7.0
- xarray==2023.9.0
- xyzservices==2023.10.0
prefix: /software/python-anaconda-2022.05-el8-x86_64/envs/TransPolymer