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environment.yml
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name: genzprot
channels:
- pytorch
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_kmp_llvm
- argon2-cffi=21.3.0=pyhd8ed1ab_0
- argon2-cffi-bindings=21.2.0=py38h0a891b7_2
- asttokens=2.0.8=pyhd8ed1ab_0
- astunparse=1.6.2
- attrs=22.1.0=pyh71513ae_1
- backcall=0.2.0=pyh9f0ad1d_0
- backports=1.0=py_2
- backports.functools_lru_cache=1.6.4=pyhd8ed1ab_0
- beautifulsoup4=4.11.1=pyha770c72_0
- blas=1.0=mkl
- bleach=5.0.1=pyhd8ed1ab_0
- blosc=1.21.1=hd32f23e_0
- bottleneck=1.3.5=py38h71d37f0_0
- bzip2=1.0.8=h7f98852_4
- c-ares=1.18.1=h7f98852_0
- ca-certificates=2022.9.14=ha878542_0
- certifi=2022.9.14=pyhd8ed1ab_0
- cffi=1.15.1=py38h74dc2b5_0
- cudatoolkit=11.3.1=h2bc3f7f_2
- decorator=5.1.1=pyhd8ed1ab_0
- defusedxml=0.7.1=pyhd8ed1ab_0
- entrypoints=0.4=pyhd8ed1ab_0
- executing=1.0.0=pyhd8ed1ab_0
- fftw=3.3.10=nompi_h77c792f_102
- flit-core=3.7.1=pyhd8ed1ab_0
- hdf5=1.12.1=nompi_h2386368_104
- icu=70.1=h27087fc_0
- importlib_resources=5.9.0=pyhd8ed1ab_0
- intel-openmp=2022.1.0=h9e868ea_3769
- ipykernel=5.5.5=py38hd0cf306_0
- ipython=8.5.0=pyh41d4057_1
- ipython_genutils=0.2.0=py_1
- ipywidgets=8.0.2=pyhd8ed1ab_1
- jedi=0.18.1=pyhd8ed1ab_2
- jinja2=3.1.2=pyhd8ed1ab_1
- jsonschema=4.16.0=pyhd8ed1ab_0
- jupyter_client=7.0.6=pyhd8ed1ab_0
- jupyter_core=4.11.1=py38h578d9bd_0
- jupyterlab_pygments=0.2.2=pyhd8ed1ab_0
- jupyterlab_widgets=3.0.3=pyhd8ed1ab_0
- keyutils=1.6.1=h166bdaf_0
- krb5=1.19.3=h3790be6_0
- ld_impl_linux-64=2.38=h1181459_1
- libcurl=7.83.1=h7bff187_0
- libedit=3.1.20191231=he28a2e2_2
- libev=4.33=h516909a_1
- libffi=3.3=he6710b0_2
- libgcc-ng=12.1.0=h8d9b700_16
- libgfortran-ng=12.1.0=h69a702a_16
- libgfortran5=12.1.0=hdcd56e2_16
- libiconv=1.16=h516909a_0
- libnghttp2=1.47.0=h727a467_0
- libsodium=1.0.18=h36c2ea0_1
- libssh2=1.10.0=haa6b8db_3
- libstdcxx-ng=11.2.0=h1234567_1
- libuv=1.40.0=h7b6447c_0
- libxml2=2.9.14=h22db469_4
- libxslt=1.1.35=h8affb1d_0
- libzlib=1.2.12=h166bdaf_3
- llvm-openmp=14.0.4=he0ac6c6_0
- lxml=4.9.1=py38h0a891b7_0
- lzo=2.10=h516909a_1000
- markupsafe=2.1.1=py38h0a891b7_1
- matplotlib-inline=0.1.6=pyhd8ed1ab_0
- mistune=2.0.4=pyhd8ed1ab_0
- mkl=2021.4.0=h8d4b97c_729
- mkl-service=2.4.0=py38h95df7f1_0
- mkl_fft=1.3.1=py38h8666266_1
- mkl_random=1.2.2=py38h1abd341_0
- nb_conda_kernels=2.3.1=py38h578d9bd_1
- nbclient=0.6.8=pyhd8ed1ab_0
- nbconvert=7.0.0=pyhd8ed1ab_0
- nbconvert-core=7.0.0=pyhd8ed1ab_0
- nbconvert-pandoc=7.0.0=pyhd8ed1ab_0
- nbformat=5.5.0=pyhd8ed1ab_0
- ncurses=6.3=h5eee18b_3
- nest-asyncio=1.5.5=pyhd8ed1ab_0
- nglview=3.0.3=pyh8a188c0_0
- numexpr=2.8.3=py38h807cd23_0
- openssl=1.1.1q=h166bdaf_0
- packaging=21.3=pyhd8ed1ab_0
- pandoc=2.19.2=ha770c72_0
- pandocfilters=1.5.0=pyhd8ed1ab_0
- parso=0.8.3=pyhd8ed1ab_0
- pexpect=4.8.0=pyh9f0ad1d_2
- pickleshare=0.7.5=py_1003
- pip=22.1.2=py38h06a4308_0
- pkgutil-resolve-name=1.3.10=pyhd8ed1ab_0
- prometheus_client=0.14.1=pyhd8ed1ab_0
- prompt-toolkit=3.0.31=pyha770c72_0
- ptyprocess=0.7.0=pyhd3deb0d_0
- pure_eval=0.2.2=pyhd8ed1ab_0
- pycparser=2.21=pyhd8ed1ab_0
- pygments=2.13.0=pyhd8ed1ab_0
- pyparsing=3.0.9=pyhd8ed1ab_0
- pyrsistent=0.18.1=py38h0a891b7_1
- pytables=3.7.0=py38hdb04529_0
- python=3.8.13=h12debd9_0
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python-fastjsonschema=2.16.1=pyhd8ed1ab_0
- python_abi=3.8=2_cp38
- pytorch=1.11.0=py3.8_cuda11.3_cudnn8.2.0_0
- pytorch-mutex=1.0=cuda
- pytz=2022.2.1=pyhd8ed1ab_0
- pyzmq=19.0.2=py38ha71036d_2
- readline=8.1.2=h7f8727e_1
- send2trash=1.8.0=pyhd8ed1ab_0
- six=1.16.0=pyh6c4a22f_0
- snappy=1.1.9=hbd366e4_1
- soupsieve=2.3.2.post1=pyhd8ed1ab_0
- sqlite=3.39.2=h5082296_0
- stack_data=0.5.0=pyhd8ed1ab_0
- tbb=2021.5.0=h924138e_1
- terminado=0.15.0=py38h578d9bd_0
- tinycss2=1.1.1=pyhd8ed1ab_0
- tk=8.6.12=h1ccaba5_0
- tornado=6.2=py38h0a891b7_0
- traitlets=5.4.0=pyhd8ed1ab_0
- typing_extensions=4.3.0=py38h06a4308_0
- wcwidth=0.2.5=pyh9f0ad1d_2
- webencodings=0.5.1=py_1
- wheel=0.37.1=pyhd3eb1b0_0
- widgetsnbextension=4.0.3=pyhd8ed1ab_0
- xz=5.2.5=h7f8727e_1
- zeromq=4.3.4=h9c3ff4c_1
- zipp=3.8.1=pyhd8ed1ab_0
- zlib=1.2.12=h5eee18b_3
- pip:
- e3nn==0.5.1
- ase==3.20.1
- bhmm==0.6.3
- biopython==1.76
- charset-normalizer==2.1.1
- cycler==0.11.0
- deeptime==0.4.3
- dill==0.3.5.1
- einops==0.6.0
- h5py==3.7.0
- humanfriendly==10.0
- idna==3.3
- importlib-metadata==4.12.0
- ipdb==0.13.4
- joblib==1.1.0
- jupyter-contrib-core==0.4.0
- jupyter-contrib-nbextensions==0.5.1
- jupyter-highlight-selected-word==0.2.0
- jupyter-latex-envs==1.4.6
- jupyter-nbextensions-configurator==0.5.0
- kiwisolver==1.4.4
- llvmlite==0.39.1
- matplotlib==3.3.2
- mdshare==0.4.1
- mdtraj==1.9.5
- moleculekit==0.8.3
- msmtools==1.2.6
- multiprocess==0.70.13
- networkx==2.5
- notebook==6.1.5
- numba==0.56.2
- numpy==1.23.3
- pandas==1.1.3
- pathos==0.2.9
- patsy==0.5.2
- pillow==9.2.0
- pox==0.3.1
- ppft==1.7.6.5
- prody==2.2.0
- psutil==5.9.2
- py3dmol==1.8.1
- pyemma==2.5.11
- pynvml==11.4.1
- pyyaml==6.0
- requests==2.28.1
- scikit-learn==1.1.2
- scipy==1.5.2
- seaborn==0.12.1
- setuptools==59.8.0
- sidechainnet==0.7.0
- sigopt==5.7.0
- statsmodels==0.12.2
- threadpoolctl==3.1.0
- torch-scatter==2.0.9
- torchvision==0.12.0
- tqdm==4.54.0
- urllib3==1.26.12