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proteusEnvironment.yml
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name: proteusAI_depl
channels:
- anaconda
- pyg
- pytorch
- nvidia
- conda-forge
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_kmp_llvm
- aiohttp=3.9.3=py38h01eb140_1
- aiosignal=1.3.1=pyhd8ed1ab_0
- anyio=4.4.0=pyhd8ed1ab_0
- appdirs=1.4.4=pyh9f0ad1d_0
- asgiref=3.8.1=pyhd8ed1ab_0
- asttokens=2.4.1=pyhd8ed1ab_0
- async-timeout=4.0.3=pyhd8ed1ab_0
- attrs=23.2.0=pyh71513ae_0
- backcall=0.2.0=pyh9f0ad1d_0
- blas=2.116=mkl
- blas-devel=3.9.0=16_linux64_mkl
- brotli-python=1.1.0=py38h17151c0_1
- bzip2=1.0.8=hd590300_5
- ca-certificates=2024.7.4=hbcca054_0
- certifi=2024.7.4=pyhd8ed1ab_0
- charset-normalizer=3.3.2=pyhd8ed1ab_0
- click=8.1.7=unix_pyh707e725_0
- colorama=0.4.6=pyhd8ed1ab_0
- comm=0.2.2=pyhd8ed1ab_0
- cuda-cudart=12.1.105=0
- cuda-cupti=12.1.105=0
- cuda-libraries=12.1.0=0
- cuda-nvrtc=12.1.105=0
- cuda-nvtx=12.1.105=0
- cuda-opencl=12.4.127=0
- cuda-runtime=12.1.0=0
- cudatoolkit=11.8.0=h4ba93d1_13
- debugpy=1.8.1=py38h17151c0_0
- decorator=5.1.1=pyhd8ed1ab_0
- exceptiongroup=1.2.0=pyhd8ed1ab_2
- executing=2.0.1=pyhd8ed1ab_0
- ffmpeg=4.3=hf484d3e_0
- filelock=3.13.3=pyhd8ed1ab_0
- freetype=2.12.1=h267a509_2
- frozenlist=1.4.1=py38h01eb140_0
- fsspec=2024.3.1=pyhca7485f_0
- gmp=6.3.0=h59595ed_1
- gmpy2=2.1.2=py38h793c122_1
- gnutls=3.6.13=h85f3911_1
- gpytorch=1.12=pyhd8ed1ab_0
- h11=0.14.0=pyhd8ed1ab_0
- htmltools=0.5.2=pyhd8ed1ab_0
- icu=73.2=h59595ed_0
- idna=3.6=pyhd8ed1ab_0
- importlib-metadata=7.1.0=pyha770c72_0
- importlib_metadata=7.1.0=hd8ed1ab_0
- ipykernel=6.29.3=pyhd33586a_0
- ipython=8.12.2=pyh41d4057_0
- jaxtyping=0.2.19=pyhd8ed1ab_0
- jedi=0.19.1=pyhd8ed1ab_0
- jinja2=3.1.3=pyhd8ed1ab_0
- joblib=1.3.2=pyhd8ed1ab_0
- jpeg=9e=h166bdaf_2
- jupyter_client=8.6.2=pyhd8ed1ab_0
- jupyter_core=5.7.2=py38h578d9bd_0
- keyutils=1.6.1=h166bdaf_0
- krb5=1.21.2=h659d440_0
- lame=3.100=h166bdaf_1003
- lcms2=2.15=hfd0df8a_0
- ld_impl_linux-64=2.40=h41732ed_0
- lerc=4.0.0=h27087fc_0
- libblas=3.9.0=16_linux64_mkl
- libcblas=3.9.0=16_linux64_mkl
- libcublas=12.1.0.26=0
- libcufft=11.0.2.4=0
- libcufile=1.9.1.3=0
- libcurand=10.3.5.147=0
- libcusolver=11.4.4.55=0
- libcusparse=12.0.2.55=0
- libdeflate=1.17=h0b41bf4_0
- libedit=3.1.20191231=he28a2e2_2
- libffi=3.4.2=h7f98852_5
- libgcc-ng=13.2.0=h807b86a_5
- libgfortran-ng=13.2.0=h69a702a_5
- libgfortran5=13.2.0=ha4646dd_5
- libgomp=13.2.0=h807b86a_5
- libhwloc=2.9.3=default_h554bfaf_1009
- libiconv=1.17=hd590300_2
- libjpeg-turbo=2.0.0=h9bf148f_0
- liblapack=3.9.0=16_linux64_mkl
- liblapacke=3.9.0=16_linux64_mkl
- libllvm14=14.0.6=hcd5def8_4
- libnpp=12.0.2.50=0
- libnsl=2.0.1=hd590300_0
- libnvjitlink=12.1.105=0
- libnvjpeg=12.1.1.14=0
- libpng=1.6.43=h2797004_0
- libsodium=1.0.18=h36c2ea0_1
- libsqlite=3.45.2=h2797004_0
- libstdcxx-ng=13.2.0=h7e041cc_5
- libtiff=4.5.0=h6adf6a1_2
- libuuid=2.38.1=h0b41bf4_0
- libwebp-base=1.3.2=hd590300_0
- libxcb=1.13=h7f98852_1004
- libxcrypt=4.4.36=hd590300_1
- libxml2=2.12.6=h232c23b_1
- libzlib=1.2.13=hd590300_5
- linear_operator=0.5.2=pyhd8ed1ab_0
- linkify-it-py=2.0.3=pyhd8ed1ab_0
- llvm-openmp=15.0.7=h0cdce71_0
- llvmlite=0.41.1=py38h94a1851_0
- markdown-it-py=3.0.0=pyhd8ed1ab_0
- markupsafe=2.1.5=py38h01eb140_0
- matplotlib-inline=0.1.7=pyhd8ed1ab_0
- mdit-py-plugins=0.4.1=pyhd8ed1ab_0
- mdurl=0.1.2=pyhd8ed1ab_0
- mkl=2022.1.0=h84fe81f_915
- mkl-devel=2022.1.0=ha770c72_916
- mkl-include=2022.1.0=h84fe81f_915
- mpc=1.3.1=hfe3b2da_0
- mpfr=4.2.1=h9458935_1
- mpmath=1.3.0=pyhd8ed1ab_0
- multidict=6.0.5=py38h01eb140_0
- ncurses=6.4.20240210=h59595ed_0
- nest-asyncio=1.6.0=pyhd8ed1ab_0
- nettle=3.6=he412f7d_0
- networkx=3.1=pyhd8ed1ab_0
- numba=0.58.1=py38h4144172_0
- numpy=1.23.5=py38h7042d01_0
- ocl-icd=2.3.2=hd590300_1
- ocl-icd-system=1.0.0=1
- openh264=2.1.1=h780b84a_0
- openjpeg=2.5.0=hfec8fc6_2
- openmm=8.1.1=py38h10fed7f_1
- openssl=3.3.1=h4ab18f5_1
- packaging=24.0=pyhd8ed1ab_0
- pandas=2.0.3=py38h01efb38_1
- parso=0.8.4=pyhd8ed1ab_0
- pdbfixer=1.9=pyh1a96a4e_0
- pexpect=4.9.0=pyhd8ed1ab_0
- pickleshare=0.7.5=py_1003
- pillow=9.4.0=py38hde6dc18_1
- pip=24.0=pyhd8ed1ab_0
- platformdirs=4.2.0=pyhd8ed1ab_0
- pooch=1.8.1=pyhd8ed1ab_0
- prompt-toolkit=3.0.42=pyha770c72_0
- prompt_toolkit=3.0.42=hd8ed1ab_0
- psutil=5.9.8=py38h01eb140_0
- pthread-stubs=0.4=h36c2ea0_1001
- ptyprocess=0.7.0=pyhd3deb0d_0
- pure_eval=0.2.2=pyhd8ed1ab_0
- pyg=2.5.2=py38_torch_2.2.0_cu121
- pygments=2.18.0=pyhd8ed1ab_0
- pynndescent=0.5.13=pyhff2d567_0
- pyparsing=3.1.2=pyhd8ed1ab_0
- pysocks=1.7.1=pyha2e5f31_6
- python=3.8.19=hd12c33a_0_cpython
- python-dateutil=2.9.0=pyhd8ed1ab_0
- python-multipart=0.0.9=pyhd8ed1ab_0
- python-tzdata=2024.1=pyhd8ed1ab_0
- python_abi=3.8=4_cp38
- pytorch=2.2.2=py3.8_cuda12.1_cudnn8.9.2_0
- pytorch-cuda=12.1=ha16c6d3_5
- pytorch-mutex=1.0=cuda
- pytz=2024.1=pyhd8ed1ab_0
- pyyaml=6.0.1=py38h01eb140_1
- pyzmq=26.0.3=py38ha44f8e3_0
- questionary=2.0.1=pyhd8ed1ab_0
- readline=8.2=h8228510_1
- requests=2.31.0=pyhd8ed1ab_0
- scikit-learn=1.3.2=py38ha25d942_2
- scipy=1.10.1=py38h59b608b_3
- setuptools=69.2.0=pyhd8ed1ab_0
- shiny=0.10.2=pyhd8ed1ab_0
- six=1.16.0=pyh6c4a22f_0
- sniffio=1.3.1=pyhd8ed1ab_0
- stack_data=0.6.2=pyhd8ed1ab_0
- starlette=0.37.2=pyhd8ed1ab_0
- sympy=1.12=pypyh9d50eac_103
- tbb=2021.11.0=h00ab1b0_1
- threadpoolctl=3.4.0=pyhc1e730c_0
- tk=8.6.13=noxft_h4845f30_101
- torchaudio=2.2.2=py38_cu121
- torchtriton=2.2.0=py38
- torchvision=0.17.2=py38_cu121
- tornado=6.4=py38h01eb140_0
- tqdm=4.66.2=pyhd8ed1ab_0
- traitlets=5.14.3=pyhd8ed1ab_0
- typeguard=2.13.3=pyhd8ed1ab_0
- typing-extensions=4.11.0=hd8ed1ab_0
- typing_extensions=4.11.0=pyha770c72_0
- uc-micro-py=1.0.3=pyhd8ed1ab_0
- umap-learn=0.5.4=py38h06a4308_0
- urllib3=2.2.1=pyhd8ed1ab_0
- uvicorn=0.30.1=py38h578d9bd_0
- watchfiles=0.22.0=py38h31a4407_0
- wcwidth=0.2.13=pyhd8ed1ab_0
- websockets=12.0=py38h01eb140_0
- wheel=0.43.0=pyhd8ed1ab_1
- xorg-libxau=1.0.11=hd590300_0
- xorg-libxdmcp=1.1.3=h7f98852_0
- xz=5.2.6=h166bdaf_0
- yaml=0.2.5=h7f98852_2
- yarl=1.9.4=py38h01eb140_0
- zeromq=4.3.5=h75354e8_4
- zipp=3.17.0=pyhd8ed1ab_0
- zlib=1.2.13=hd590300_5
- zstd=1.5.5=hfc55251_0
- biotite=0.35.0
- seaborn=0.13.2
- pyg::pytorch-scatter=2.1.2
- py3dmol=2.3.0
- pip:
- fair-esm=2.0.0