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env.yml
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env.yml
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name: torchmd_protein_thermodynamics
channels:
- rusty1s
- acellera
- pytorch
- nvidia
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=1_gnu
- backcall=0.2.0=pyh9f0ad1d_0
- backports=1.0=py_2
- backports.functools_lru_cache=1.6.4=pyhd8ed1ab_0
- blas=1.0=mkl
- brotlipy=0.7.0=py38h497a2fe_1001
- bzip2=1.0.8=h7f98852_4
- ca-certificates=2021.10.8=ha878542_0
- certifi=2021.10.8=py38h578d9bd_1
- cffi=1.14.6=py38ha65f79e_0
- chardet=4.0.0=py38h578d9bd_1
- charset-normalizer=2.0.0=pyhd8ed1ab_0
- colorama=0.4.4=pyh9f0ad1d_0
- cryptography=3.4.7=py38ha5dfef3_0
- cudatoolkit=11.1.74=h6bb024c_0
- cycler=0.10.0=py_2
- debugpy=1.4.1=py38h709712a_1
- decorator=4.4.2=py_0
- entrypoints=0.3=pyhd8ed1ab_1003
- ffmpeg=4.3=hf484d3e_0
- freetype=2.10.4=h0708190_1
- gmp=6.2.1=h58526e2_0
- gnutls=3.6.13=h85f3911_1
- googledrivedownloader=0.4=pyhd3deb0d_1
- idna=3.1=pyhd3deb0d_0
- intel-openmp=2021.3.0=h06a4308_3350
- ipykernel=6.9.1=py38he5a9106_0
- ipython=7.29.0=py38he5a9106_0
- ipython_genutils=0.2.0=py_1
- jedi=0.18.0=py38h578d9bd_3
- jinja2=3.0.1=pyhd8ed1ab_0
- joblib=1.0.1=pyhd8ed1ab_0
- jpeg=9b=h024ee3a_2
- jupyter_client=7.0.6=pyhd8ed1ab_0
- jupyter_core=4.9.1=py38h578d9bd_0
- kiwisolver=1.3.2=py38h1fd1430_0
- lame=3.100=h7f98852_1001
- lcms2=2.12=h3be6417_0
- ld_impl_linux-64=2.36.1=hea4e1c9_2
- libffi=3.3=h58526e2_2
- libgcc-ng=11.1.0=hc902ee8_8
- libgfortran-ng=7.5.0=h14aa051_19
- libgfortran4=7.5.0=h14aa051_19
- libgomp=11.1.0=hc902ee8_8
- libiconv=1.16=h516909a_0
- libllvm10=10.0.1=hbcb73fb_5
- libpng=1.6.37=h21135ba_2
- libsodium=1.0.18=h36c2ea0_1
- libstdcxx-ng=11.1.0=h56837e0_8
- libtiff=4.2.0=h85742a9_0
- libuv=1.42.0=h7f98852_0
- libwebp-base=1.2.1=h7f98852_0
- llvmlite=0.36.0=py38h612dafd_4
- lz4-c=1.9.3=h9c3ff4c_1
- markupsafe=2.0.1=py38h497a2fe_0
- matplotlib-base=3.4.3=py38hf4fb855_0
- matplotlib-inline=0.1.3=pyhd8ed1ab_0
- mkl=2021.3.0=h06a4308_520
- mkl-service=2.4.0=py38h497a2fe_0
- mkl_fft=1.3.0=py38h42c9631_2
- mkl_random=1.2.2=py38h1abd341_0
- moleculekit=0.8.1=py38_0
- ncurses=6.2=h58526e2_4
- nest-asyncio=1.5.1=pyhd8ed1ab_0
- nettle=3.6=he412f7d_0
- networkx=2.6.3=pyhd8ed1ab_0
- ninja=1.10.2=h4bd325d_0
- numba=0.53.1=py38ha9443f7_0
- numpy=1.20.3=py38hf144106_0
- numpy-base=1.20.3=py38h74d4b33_0
- olefile=0.46=pyh9f0ad1d_1
- openh264=2.1.1=h780b84a_0
- openjpeg=2.4.0=hb52868f_1
- openssl=1.1.1l=h7f98852_0
- pandas=1.3.2=py38h43a58ef_0
- parso=0.8.2=pyhd8ed1ab_0
- pexpect=4.8.0=pyh9f0ad1d_2
- pickleshare=0.7.5=py_1003
- pillow=8.3.1=py38h2c7a002_0
- pip=21.2.4=pyhd8ed1ab_0
- prompt-toolkit=3.0.21=pyha770c72_0
- ptyprocess=0.7.0=pyhd3deb0d_0
- pycparser=2.20=pyh9f0ad1d_2
- pygments=2.10.0=pyhd8ed1ab_0
- pyopenssl=20.0.1=pyhd8ed1ab_0
- pyparsing=2.4.7=pyh9f0ad1d_0
- pysocks=1.7.1=py38h578d9bd_3
- python=3.8.10=h49503c6_1_cpython
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python-louvain=0.15=pyhd3deb0d_0
- python_abi=3.8=2_cp38
- pytorch=1.9.0=py3.8_cuda11.1_cudnn8.0.5_0
- pytorch-cluster=1.5.9=py38_torch_1.9.0_cu111
- pytorch-geometric=1.7.2=py38_torch_1.9.0_cu111
- pytorch-scatter=2.0.8=py38_torch_1.9.0_cu111
- pytorch-sparse=0.6.12=py38_torch_1.9.0_cu111
- pytorch-spline-conv=1.2.1=py38_torch_1.9.0_cu111
- pytz=2021.1=pyhd8ed1ab_0
- pyzmq=22.3.0=py38h2035c66_0
- readline=8.1=h46c0cb4_0
- requests=2.26.0=pyhd8ed1ab_0
- scikit-learn=0.24.2=py38ha9443f7_0
- scipy=1.7.1=py38h292c36d_2
- setuptools=58.0.4=py38h578d9bd_0
- six=1.16.0=pyh6c4a22f_0
- sqlite=3.36.0=h9cd32fc_1
- tbb=2020.3=hfd86e86_0
- threadpoolctl=2.2.0=pyh8a188c0_0
- tk=8.6.11=h27826a3_1
- torchaudio=0.9.0=py38
- torchvision=0.10.0=py38_cu111
- tornado=6.1=py38h497a2fe_1
- tqdm=4.62.2=pyhd8ed1ab_0
- traitlets=5.1.1=pyhd8ed1ab_0
- typing_extensions=3.10.0.0=pyha770c72_0
- urllib3=1.26.6=pyhd8ed1ab_0
- wcwidth=0.2.5=pyh9f0ad1d_2
- wheel=0.37.0=pyhd8ed1ab_1
- xz=5.2.5=h516909a_1
- zeromq=4.3.4=h9c3ff4c_1
- zlib=1.2.11=h516909a_1010
- zstd=1.4.9=ha95c52a_0
- pip:
- absl-py==0.13.0
- aiohttp==3.7.4.post0
- ase==3.22.0
- async-timeout==3.0.1
- attrs==21.2.0
- cachetools==4.2.2
- fsspec==2021.8.1
- future==0.18.2
- google-auth==1.35.0
- google-auth-oauthlib==0.4.6
- grpcio==1.40.0
- h5py==3.4.0
- markdown==3.3.4
- multidict==5.1.0
- oauthlib==3.1.1
- packaging==21.0
- protobuf==3.17.3
- pyasn1==0.4.8
- pyasn1-modules==0.2.8
- pydeprecate==0.3.0
- pytorch-lightning==1.3.8
- pyyaml==5.4.1
- requests-oauthlib==1.3.0
- rsa==4.7.2
- tensorboard==2.6.0
- tensorboard-data-server==0.6.1
- tensorboard-plugin-wit==1.8.0
- torchmd==0.0.2
- torchmetrics==0.5.1
- werkzeug==2.0.1
- yarl==1.6.3