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openmm-torch.yml
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openmm-torch.yml
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name: openmm-torch-env
channels:
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=main
- _openmp_mutex=5.1=1_gnu
- argon2-cffi=21.3.0=pyhd3eb1b0_0
- argon2-cffi-bindings=21.2.0=py39h7f8727e_0
- astunparse=1.6.3=py_0
- attrs=21.4.0=pyhd3eb1b0_0
- backcall=0.2.0=pyhd3eb1b0_0
- beautifulsoup4=4.11.1=py39h06a4308_0
- blas=1.0=mkl
- bleach=4.1.0=pyhd3eb1b0_0
- blosc=1.21.0=h8c45485_0
- bottleneck=1.3.5=py39h7deecbd_0
- brotli=1.0.9=h5eee18b_7
- brotli-bin=1.0.9=h5eee18b_7
- brotlipy=0.7.0=py39h27cfd23_1003
- bzip2=1.0.8=h7b6447c_0
- c-ares=1.18.1=h7f8727e_0
- ca-certificates=2022.07.19=h06a4308_0
- certifi=2022.9.14=py39h06a4308_0
- cffi=1.15.1=py39h74dc2b5_0
- charset-normalizer=2.0.4=pyhd3eb1b0_0
- cryptography=37.0.1=py39h9ce1e76_0
- cudatoolkit=11.3.1=h2bc3f7f_2
- cudnn=8.2.1.32=h86fa8c9_0
- cycler=0.11.0=pyhd3eb1b0_0
- dbus=1.13.18=hb2f20db_0
- debugpy=1.5.1=py39h295c915_0
- decorator=5.1.1=pyhd3eb1b0_0
- defusedxml=0.7.1=pyhd3eb1b0_0
- entrypoints=0.4=py39h06a4308_0
- expat=2.4.4=h295c915_0
- fftw=3.3.10=nompi_h77c792f_102
- fontconfig=2.13.1=h6c09931_0
- fonttools=4.25.0=pyhd3eb1b0_0
- freetype=2.11.0=h70c0345_0
- future=0.18.2=py39h06a4308_1
- giflib=5.2.1=h7b6447c_0
- glib=2.69.1=h4ff587b_1
- gst-plugins-base=1.14.0=h8213a91_2
- gstreamer=1.14.0=h28cd5cc_2
- hdf5=1.12.1=nompi_h2750804_103
- humanfriendly=10.0=py39h06a4308_0
- icu=58.2=he6710b0_3
- idna=3.3=pyhd3eb1b0_0
- intel-openmp=2021.4.0=h06a4308_3561
- ipykernel=6.4.1=py39h06a4308_1
- ipython=7.31.1=py39h06a4308_1
- ipython_genutils=0.2.0=pyhd3eb1b0_1
- ipywidgets=7.6.5=pyhd8ed1ab_0
- jedi=0.18.1=py39h06a4308_1
- jinja2=3.0.3=pyhd3eb1b0_0
- jpeg=9e=h7f8727e_0
- jsonschema=4.4.0=py39h06a4308_0
- jupyter_client=7.3.5=py39h06a4308_0
- jupyter_core=4.10.0=py39h06a4308_0
- jupyterlab_pygments=0.1.2=py_0
- jupyterlab_widgets=1.0.0=pyhd3eb1b0_1
- kiwisolver=1.4.2=py39h295c915_0
- krb5=1.19.2=hac12032_0
- lcms2=2.12=h3be6417_0
- ld_impl_linux-64=2.38=h1181459_1
- libblas=3.9.0=12_linux64_mkl
- libbrotlicommon=1.0.9=h5eee18b_7
- libbrotlidec=1.0.9=h5eee18b_7
- libbrotlienc=1.0.9=h5eee18b_7
- libcurl=7.82.0=h0b77cf5_0
- libedit=3.1.20210910=h7f8727e_0
- libev=4.33=h7f8727e_1
- libffi=3.3=he6710b0_2
- libgcc-ng=11.2.0=h1234567_1
- libgfortran-ng=11.2.0=h00389a5_1
- libgfortran5=11.2.0=h1234567_1
- libgomp=11.2.0=h1234567_1
- liblapack=3.9.0=12_linux64_mkl
- libnghttp2=1.46.0=hce63b2e_0
- libpng=1.6.37=hbc83047_0
- libprotobuf=3.16.0=h780b84a_0
- libsodium=1.0.18=h7b6447c_0
- libssh2=1.10.0=h8f2d780_0
- libstdcxx-ng=11.2.0=h1234567_1
- libtiff=4.2.0=h85742a9_0
- libuuid=1.0.3=h7f8727e_2
- libwebp=1.2.2=h55f646e_0
- libwebp-base=1.2.2=h7f8727e_0
- libxcb=1.15=h7f8727e_0
- libxml2=2.9.12=h03d6c58_0
- libzlib=1.2.11=h36c2ea0_1013
- lz4-c=1.9.3=h295c915_1
- lzo=2.10=h7b6447c_2
- magma=2.5.4=h6103c52_2
- markupsafe=2.1.1=py39h7f8727e_0
- matplotlib=3.5.1=py39hf3d152e_0
- matplotlib-base=3.5.1=py39ha18d171_1
- matplotlib-inline=0.1.6=py39h06a4308_0
- mdshare=0.4.1=py39hf3d152e_1
- mdtraj=1.9.7=py39h138c130_1
- mistune=0.8.4=py39h27cfd23_1000
- mkl=2021.4.0=h06a4308_640
- mkl-service=2.4.0=py39h7f8727e_0
- mkl_fft=1.3.1=py39hd3c417c_0
- mkl_random=1.2.2=py39h51133e4_0
- mock=4.0.3=pyhd3eb1b0_0
- munkres=1.1.4=py_0
- nbclient=0.5.13=py39h06a4308_0
- nbconvert=6.4.4=py39h06a4308_0
- nbformat=5.5.0=py39h06a4308_0
- nccl=2.11.4.1=h5c60f85_1
- ncurses=6.3=h5eee18b_3
- nest-asyncio=1.5.5=py39h06a4308_0
- nglview=3.0.3=pyh8a188c0_0
- ninja=1.10.2=h06a4308_5
- ninja-base=1.10.2=hd09550d_5
- notebook=6.4.12=py39h06a4308_0
- numexpr=2.8.3=py39h807cd23_0
- numpy=1.21.5=py39h6c91a56_3
- numpy-base=1.21.5=py39ha15fc14_3
- ocl-icd=2.3.1=h7f98852_0
- ocl-icd-system=1.0.0=1
- openmm=7.7.0=py39h792354b_0
- openmm-torch=0.5=cuda112py39hceea911_0
- openssl=1.1.1q=h7f8727e_0
- packaging=21.3=pyhd3eb1b0_0
- pandas=1.4.4=py39h6a678d5_0
- pandocfilters=1.5.0=pyhd3eb1b0_0
- parso=0.8.3=pyhd3eb1b0_0
- pcre=8.45=h295c915_0
- pexpect=4.8.0=pyhd3eb1b0_3
- pickleshare=0.7.5=pyhd3eb1b0_1003
- pillow=9.0.1=py39h22f2fdc_0
- pip=22.1.2=py39h06a4308_0
- progress_reporter=2.0=py_0
- prometheus_client=0.14.1=py39h06a4308_0
- prompt-toolkit=3.0.20=pyhd3eb1b0_0
- ptyprocess=0.7.0=pyhd3eb1b0_2
- pycparser=2.21=pyhd3eb1b0_0
- pygments=2.11.2=pyhd3eb1b0_0
- pyopenssl=22.0.0=pyhd3eb1b0_0
- pyparsing=3.0.9=py39h06a4308_0
- pyqt=5.9.2=py39h2531618_6
- pyrsistent=0.18.0=py39heee7806_0
- pysocks=1.7.1=py39h06a4308_0
- pytables=3.7.0=py39h9da3b7f_0
- python=3.9.12=h12debd9_0
- python-dateutil=2.8.2=pyhd3eb1b0_0
- python-fastjsonschema=2.16.2=py39h06a4308_0
- python_abi=3.9=2_cp39
- pytorch=1.9.0=cuda112py39hbeb36f3_1
- pytorch-gpu=1.9.0=cuda112py39h0bbbad9_1
- pytz=2022.1=py39h06a4308_0
- pyyaml=6.0=py39h7f8727e_1
- pyzmq=23.2.0=py39h6a678d5_0
- qt=5.9.7=h5867ecd_1
- readline=8.1.2=h7f8727e_1
- requests=2.28.1=py39h06a4308_0
- scipy=1.7.3=py39h6c91a56_2
- send2trash=1.8.0=pyhd3eb1b0_1
- setuptools=63.4.1=py39h06a4308_0
- sip=4.19.13=py39h295c915_0
- six=1.16.0=pyhd3eb1b0_1
- sleef=3.5.1=h9b69904_2
- snappy=1.1.9=h295c915_0
- soupsieve=2.3.1=pyhd3eb1b0_0
- sqlite=3.38.2=hc218d9a_0
- terminado=0.13.1=py39h06a4308_0
- testpath=0.6.0=py39h06a4308_0
- tk=8.6.11=h1ccaba5_0
- tornado=6.2=py39h5eee18b_0
- tqdm=4.62.3=pyhd3eb1b0_1
- traitlets=5.1.1=pyhd3eb1b0_0
- typing-extensions=4.3.0=py39h06a4308_0
- typing_extensions=4.3.0=py39h06a4308_0
- tzdata=2022c=h04d1e81_0
- urllib3=1.26.11=py39h06a4308_0
- wcwidth=0.2.5=pyhd3eb1b0_0
- webencodings=0.5.1=py39h06a4308_1
- wheel=0.37.1=pyhd3eb1b0_0
- widgetsnbextension=3.5.2=py39h06a4308_0
- xz=5.2.5=h7f8727e_1
- yaml=0.2.5=h7b6447c_0
- zeromq=4.3.4=h2531618_0
- zlib=1.2.11=h36c2ea0_1013
- zstd=1.4.9=haebb681_0
prefix: /home/bharland/anaconda3/envs/openmm-torch-env