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environment.yml
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environment.yml
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name: flowsite
channels:
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_gnu
- boost=1.74.0=py310h7c3ba0c_5
- boost-cpp=1.74.0=h6cacc03_7
- bzip2=1.0.8=h7f98852_4
- ca-certificates=2023.7.22=hbcca054_0
- cairo=1.16.0=ha00ac49_1009
- certifi=2023.7.22=pyhd8ed1ab_0
- cycler=0.12.1=pyhd8ed1ab_0
- font-ttf-dejavu-sans-mono=2.37=hab24e00_0
- font-ttf-inconsolata=3.000=h77eed37_0
- font-ttf-source-code-pro=2.038=h77eed37_0
- font-ttf-ubuntu=0.83=hab24e00_0
- fontconfig=2.14.1=hef1e5e3_0
- fonts-conda-ecosystem=1=0
- fonts-conda-forge=1=0
- freetype=2.10.4=hca18f0e_2
- gettext=0.21.1=h27087fc_0
- giflib=5.2.1=h0b41bf4_3
- greenlet=3.0.0=py310hc6cd4ac_1
- icu=69.1=h9c3ff4c_0
- jpeg=9e=h0b41bf4_3
- kiwisolver=1.4.5=py310hd41b1e2_1
- lcms2=2.15=hfd0df8a_0
- ld_impl_linux-64=2.40=h41732ed_0
- lerc=3.0=h295c915_0
- libblas=3.9.0=18_linux64_openblas
- libcblas=3.9.0=18_linux64_openblas
- libdeflate=1.17=h5eee18b_1
- libffi=3.4.2=h7f98852_5
- libgcc-ng=13.2.0=h807b86a_2
- libgfortran-ng=13.2.0=h69a702a_2
- libgfortran5=13.2.0=ha4646dd_2
- libglib=2.78.0=hebfc3b9_0
- libgomp=13.2.0=h807b86a_2
- libiconv=1.17=h166bdaf_0
- liblapack=3.9.0=18_linux64_openblas
- libnsl=2.0.0=hd590300_1
- libopenblas=0.3.24=pthreads_h413a1c8_0
- libpng=1.6.39=h753d276_0
- libsqlite=3.43.0=h2797004_0
- libstdcxx-ng=13.2.0=h7e041cc_2
- libtiff=4.5.1=h6a678d5_0
- libuuid=2.38.1=h0b41bf4_0
- libwebp=1.3.2=h11a3e52_0
- libwebp-base=1.3.2=hd590300_0
- libxcb=1.15=h0b41bf4_0
- libxml2=2.9.14=haae042b_4
- libzlib=1.2.13=hd590300_5
- matplotlib-base=3.4.3=py310h23f4a51_2
- ncurses=6.4=hcb278e6_0
- openjpeg=2.5.0=hfec8fc6_2
- openssl=3.1.3=hd590300_0
- pandas=2.1.1=py310hcc13569_1
- pcre2=10.40=hc3806b6_0
- pillow=10.0.1=py310ha6cbd5a_0
- pip=23.2.1=pyhd8ed1ab_0
- pixman=0.42.2=h59595ed_0
- pthread-stubs=0.4=h36c2ea0_1001
- pycairo=1.25.0=py310hda9f760_1
- pyparsing=3.1.1=pyhd8ed1ab_0
- python=3.10.12=hd12c33a_0_cpython
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python-tzdata=2023.3=pyhd8ed1ab_0
- python_abi=3.10=4_cp310
- pytz=2023.3.post1=pyhd8ed1ab_0
- rdkit=2022.03.5=py310h1c297d8_0
- readline=8.2=h8228510_1
- reportlab=3.6.12=py310h5eee18b_0
- setuptools=68.2.2=pyhd8ed1ab_0
- six=1.16.0=pyh6c4a22f_0
- sqlalchemy=2.0.21=py310h2372a71_1
- tk=8.6.13=h2797004_0
- tornado=6.3.3=py310h2372a71_1
- typing-extensions=4.8.0=hd8ed1ab_0
- typing_extensions=4.8.0=pyha770c72_0
- tzdata=2023c=h71feb2d_0
- wheel=0.41.2=pyhd8ed1ab_0
- xorg-kbproto=1.0.7=h7f98852_1002
- xorg-libice=1.1.1=hd590300_0
- xorg-libsm=1.2.4=h7391055_0
- xorg-libx11=1.8.6=h8ee46fc_0
- xorg-libxau=1.0.11=hd590300_0
- xorg-libxdmcp=1.1.3=h7f98852_0
- xorg-libxext=1.3.4=h0b41bf4_2
- xorg-libxrender=0.9.11=hd590300_0
- xorg-renderproto=0.11.1=h7f98852_1002
- xorg-xextproto=7.3.0=h0b41bf4_1003
- xorg-xproto=7.0.31=h7f98852_1007
- xz=5.4.2=h5eee18b_0
- zlib=1.2.13=hd590300_5
- zstd=1.5.5=hfc55251_0
- pip:
- aiohttp==3.8.6
- aiosignal==1.3.1
- annotated-types==0.6.0
- anyio==3.7.1
- appdirs==1.4.4
- arrow==1.3.0
- async-timeout==4.0.3
- attrs==23.1.0
- backoff==2.2.1
- beautifulsoup4==4.12.2
- biopandas==0.4.1
- biopython==1.79
- blessed==1.20.0
- charset-normalizer==3.3.0
- click==8.1.7
- croniter==1.4.1
- dateutils==0.6.12
- deepdiff==6.6.0
- docker-pycreds==0.4.0
- e3nn==0.5.1
- einops==0.7.0
- exceptiongroup==1.1.3
- fastapi==0.103.2
- filelock==3.12.4
- frozenlist==1.4.0
- fsspec==2023.9.2
- gitdb==4.0.10
- gitpython==3.1.37
- h11==0.14.0
- idna==3.4
- imageio==2.31.5
- inquirer==3.1.3
- itsdangerous==2.1.2
- jinja2==3.1.2
- joblib==1.3.2
- lightning==2.0.9.post0
- lightning-cloud==0.5.39
- lightning-utilities==0.9.0
- markdown-it-py==3.0.0
- markupsafe==2.1.3
- mdurl==0.1.2
- mpmath==1.3.0
- multidict==6.0.4
- networkx==3.1
- numpy==1.23.5
- nvidia-cublas-cu12==12.1.3.1
- nvidia-cuda-cupti-cu12==12.1.105
- nvidia-cuda-nvrtc-cu12==12.1.105
- nvidia-cuda-runtime-cu12==12.1.105
- nvidia-cudnn-cu12==8.9.2.26
- nvidia-cufft-cu12==11.0.2.54
- nvidia-curand-cu12==10.3.2.106
- nvidia-cusolver-cu12==11.4.5.107
- nvidia-cusparse-cu12==12.1.0.106
- nvidia-nccl-cu12==2.18.1
- nvidia-nvjitlink-cu12==12.2.140
- nvidia-nvtx-cu12==12.1.105
- opt-einsum==3.3.0
- opt-einsum-fx==0.1.4
- ordered-set==4.1.0
- packaging==23.2
- pathtools==0.1.2
- plotly==5.17.0
- prody==2.4.1
- protobuf==4.24.4
- psutil==5.9.5
- pydantic==2.1.1
- pydantic-core==2.4.0
- pygments==2.16.1
- pyjwt==2.8.0
- python-editor==1.0.4
- python-multipart==0.0.6
- pytorch-lightning==2.0.9.post0
- pyyaml==6.0.1
- readchar==4.0.5
- requests==2.31.0
- rich==13.6.0
- scikit-learn==1.3.1
- scipy==1.11.3
- sentry-sdk==1.31.0
- setproctitle==1.3.3
- smmap==5.0.1
- sniffio==1.3.0
- soupsieve==2.5
- spyrmsd==0.6.0
- starlette==0.27.0
- starsessions==1.3.0
- sympy==1.12
- tenacity==8.2.3
- threadpoolctl==3.2.0
- torch==2.1.0
- torch-cluster==1.6.2+pt21cu121
- torch-geometric==2.3.1
- torch-scatter==2.1.2+pt21cu121
- torch-sparse==0.6.18+pt21cu121
- torchaudio==2.1.0
- torchmetrics==1.2.0
- torchvision==0.16.0
- tqdm==4.66.1
- traitlets==5.11.2
- triton==2.1.0
- types-python-dateutil==2.8.19.14
- urllib3==2.0.6
- uvicorn==0.23.2
- wandb==0.15.12
- wcwidth==0.2.8
- websocket-client==1.6.4
- websockets==11.0.3
- yarl==1.9.2