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environment.yml
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name: diffpepbuilder
channels:
- pytorch
- nvidia
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=main
- _openmp_mutex=5.1=1_gnu
- asttokens=2.4.1=pyhd8ed1ab_0
- backcall=0.2.0=pyh9f0ad1d_0
- backports=1.0=pyhd8ed1ab_3
- backports.functools_lru_cache=1.6.5=pyhd8ed1ab_0
- blas=1.0=mkl
- bottleneck=1.3.5=py39h7deecbd_0
- brotli=1.0.9=h5eee18b_7
- brotli-bin=1.0.9=h5eee18b_7
- brotli-python=1.0.9=py39h6a678d5_7
- bzip2=1.0.8=h7b6447c_0
- ca-certificates=2023.7.22=hbcca054_0
- certifi=2023.7.22=pyhd8ed1ab_0
- cffi=1.15.1=py39h5eee18b_3
- charset-normalizer=2.0.4=pyhd3eb1b0_0
- comm=0.1.4=pyhd8ed1ab_0
- contourpy=1.0.5=py39hdb19cb5_0
- cryptography=41.0.3=py39hdda0065_0
- cuda-cudart=11.8.89=0
- cuda-cupti=11.8.87=0
- cuda-libraries=11.8.0=0
- cuda-nvrtc=11.8.89=0
- cuda-nvtx=11.8.86=0
- cuda-runtime=11.8.0=0
- cudatoolkit=10.2.89=h713d32c_10
- cycler=0.11.0=pyhd3eb1b0_0
- cyrus-sasl=2.1.28=h52b45da_1
- dbus=1.13.18=hb2f20db_0
- debugpy=1.6.7=py39h6a678d5_0
- decorator=5.1.1=pyhd8ed1ab_0
- entrypoints=0.4=pyhd8ed1ab_0
- exceptiongroup=1.1.3=pyhd8ed1ab_0
- executing=1.2.0=pyhd8ed1ab_0
- expat=2.5.0=h6a678d5_0
- ffmpeg=4.3=hf484d3e_0
- filelock=3.9.0=py39h06a4308_0
- fontconfig=2.14.1=h4c34cd2_2
- fonttools=4.25.0=pyhd3eb1b0_0
- freetype=2.12.1=h4a9f257_0
- giflib=5.2.1=h5eee18b_3
- glib=2.69.1=he621ea3_2
- gmp=6.2.1=h295c915_3
- gmpy2=2.1.2=py39heeb90bb_0
- gnutls=3.6.15=he1e5248_0
- gst-plugins-base=1.14.1=h6a678d5_1
- gstreamer=1.14.1=h5eee18b_1
- icu=58.2=he6710b0_3
- idna=3.4=py39h06a4308_0
- importlib_resources=6.1.0=py39h06a4308_0
- intel-openmp=2023.1.0=hdb19cb5_46305
- ipykernel=6.26.0=pyhf8b6a83_0
- ipython=8.16.1=pyh0d859eb_0
- jedi=0.19.1=pyhd8ed1ab_0
- jinja2=3.1.2=py39h06a4308_0
- jpeg=9e=h5eee18b_1
- jupyter_client=7.3.4=pyhd8ed1ab_0
- jupyter_core=4.12.0=py39hf3d152e_0
- kiwisolver=1.4.4=py39h6a678d5_0
- krb5=1.20.1=h143b758_1
- lame=3.100=h7b6447c_0
- lcms2=2.12=h3be6417_0
- ld_impl_linux-64=2.38=h1181459_1
- lerc=3.0=h295c915_0
- libbrotlicommon=1.0.9=h5eee18b_7
- libbrotlidec=1.0.9=h5eee18b_7
- libbrotlienc=1.0.9=h5eee18b_7
- libclang=14.0.6=default_hc6dbbc7_1
- libclang13=14.0.6=default_he11475f_1
- libcublas=11.11.3.6=0
- libcufft=10.9.0.58=0
- libcufile=1.8.0.34=0
- libcups=2.4.2=h2d74bed_1
- libcurand=10.3.4.52=0
- libcusolver=11.4.1.48=0
- libcusparse=11.7.5.86=0
- libdeflate=1.17=h5eee18b_1
- libedit=3.1.20221030=h5eee18b_0
- libevent=2.1.12=hdbd6064_1
- libffi=3.4.4=h6a678d5_0
- libgcc-ng=11.2.0=h1234567_1
- libgomp=11.2.0=h1234567_1
- libiconv=1.16=h7f8727e_2
- libidn2=2.3.4=h5eee18b_0
- libjpeg-turbo=2.0.0=h9bf148f_0
- libllvm14=14.0.6=hdb19cb5_3
- libnpp=11.8.0.86=0
- libnvjpeg=11.9.0.86=0
- libpng=1.6.39=h5eee18b_0
- libpq=12.15=hdbd6064_1
- libsodium=1.0.18=h36c2ea0_1
- libstdcxx-ng=11.2.0=h1234567_1
- libtasn1=4.19.0=h5eee18b_0
- libtiff=4.5.1=h6a678d5_0
- libunistring=0.9.10=h27cfd23_0
- libuuid=1.41.5=h5eee18b_0
- libwebp=1.3.2=h11a3e52_0
- libwebp-base=1.3.2=h5eee18b_0
- libxcb=1.15=h7f8727e_0
- libxkbcommon=1.0.1=h5eee18b_1
- libxml2=2.10.4=hcbfbd50_0
- libxslt=1.1.37=h2085143_0
- llvm-openmp=14.0.6=h9e868ea_0
- lz4-c=1.9.4=h6a678d5_0
- markupsafe=2.1.1=py39h7f8727e_0
- matplotlib=3.7.2=py39h06a4308_0
- matplotlib-base=3.7.2=py39h1128e8f_0
- matplotlib-inline=0.1.6=pyhd8ed1ab_0
- mkl=2023.1.0=h213fc3f_46343
- mkl-service=2.4.0=py39h5eee18b_1
- mkl_fft=1.3.8=py39h5eee18b_0
- mkl_random=1.2.4=py39hdb19cb5_0
- mpc=1.1.0=h10f8cd9_1
- mpfr=4.0.2=hb69a4c5_1
- mpmath=1.3.0=py39h06a4308_0
- munkres=1.1.4=py_0
- mysql=5.7.24=h721c034_2
- ncurses=6.4=h6a678d5_0
- nest-asyncio=1.5.8=pyhd8ed1ab_0
- nettle=3.7.3=hbbd107a_1
- networkx=3.1=py39h06a4308_0
- nspr=4.35=h6a678d5_0
- nss=3.89.1=h6a678d5_0
- numexpr=2.8.7=py39h85018f9_0
- numpy=1.26.0=py39h5f9d8c6_0
- numpy-base=1.26.0=py39hb5e798b_0
- ocl-icd=2.3.1=h7f98852_0
- ocl-icd-system=1.0.0=1
- openh264=2.1.1=h4ff587b_0
- openjpeg=2.4.0=h3ad879b_0
- openmm=8.0.0=py39h31b9435_1
- openssl=3.0.12=h7f8727e_0
- packaging=23.2=pyhd8ed1ab_0
- pandas=2.1.1=py39h1128e8f_0
- parso=0.8.3=pyhd8ed1ab_0
- pcre=8.45=h295c915_0
- pdbfixer=1.9=pyh1a96a4e_0
- pexpect=4.8.0=pyh1a96a4e_2
- pickleshare=0.7.5=py_1003
- pillow=10.0.1=py39ha6cbd5a_0
- pip=23.3=py39h06a4308_0
- ply=3.11=py39h06a4308_0
- prompt-toolkit=3.0.39=pyha770c72_0
- prompt_toolkit=3.0.39=hd8ed1ab_0
- ptyprocess=0.7.0=pyhd3deb0d_0
- pure_eval=0.2.2=pyhd8ed1ab_0
- pycparser=2.21=pyhd3eb1b0_0
- pygments=2.16.1=pyhd8ed1ab_0
- pyopenssl=23.2.0=py39h06a4308_0
- pyqt=5.15.7=py39h6a678d5_1
- pyqt5-sip=12.11.0=py39h6a678d5_1
- pysocks=1.7.1=py39h06a4308_0
- python=3.9.16=h955ad1f_3
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python-tzdata=2023.3=pyhd3eb1b0_0
- python_abi=3.9=2_cp39
- pytorch=2.1.0=py3.9_cuda11.8_cudnn8.7.0_0
- pytorch-cuda=11.8=h7e8668a_5
- pytorch-mutex=1.0=cuda
- pytz=2023.3.post1=py39h06a4308_0
- pyyaml=6.0.1=py39h5eee18b_0
- pyzmq=25.1.0=py39h6a678d5_0
- qt-main=5.15.2=h7358343_9
- qt-webengine=5.15.9=h9ab4d14_7
- qtwebkit=5.212=h3fafdc1_5
- readline=8.2=h5eee18b_0
- requests=2.31.0=py39h06a4308_0
- setuptools=68.0.0=py39h06a4308_0
- sip=6.6.2=py39h6a678d5_0
- six=1.16.0=pyh6c4a22f_0
- sqlite=3.41.2=h5eee18b_0
- stack_data=0.6.2=pyhd8ed1ab_0
- sympy=1.11.1=py39h06a4308_0
- tbb=2021.8.0=hdb19cb5_0
- tk=8.6.12=h1ccaba5_0
- toml=0.10.2=pyhd3eb1b0_0
- torchaudio=2.1.0=py39_cu118
- torchtriton=2.1.0=py39
- torchvision=0.16.0=py39_cu118
- tornado=6.1=py39hb9d737c_3
- traitlets=5.12.0=pyhd8ed1ab_0
- typing_extensions=4.7.1=py39h06a4308_0
- tzdata=2023c=h04d1e81_0
- urllib3=1.26.18=py39h06a4308_0
- wcwidth=0.2.8=pyhd8ed1ab_0
- wheel=0.41.2=py39h06a4308_0
- xz=5.4.2=h5eee18b_0
- yaml=0.2.5=h7b6447c_0
- zeromq=4.3.4=h2531618_0
- zipp=3.11.0=py39h06a4308_0
- zlib=1.2.13=h5eee18b_0
- zstd=1.5.5=hc292b87_0
- pip:
- absl-py==2.0.0
- antlr4-python3-runtime==4.9.3
- appdirs==1.4.4
- astunparse==1.6.3
- beautifulsoup4==4.12.2
- biopython==1.81
- biotite==0.38.0
- click==8.1.7
- contextlib2==21.6.0
- dm-tree==0.1.8
- docker-pycreds==0.4.0
- easydict==1.11
- fair-esm==2.0.0
- gitdb==4.0.11
- gitpython==3.1.40
- gputil==1.4.0
- hydra-core==1.3.2
- hydra-joblib-launcher==1.2.0
- joblib==1.3.2
- mdtraj==1.9.9
- ml-collections==0.1.1
- msgpack==1.0.7
- omegaconf==2.3.0
- pathtools==0.1.2
- protobuf==4.24.4
- psutil==5.9.6
- pyparsing==3.1.1
- pyrootutils==1.0.4
- python-dotenv==1.0.0
- scikit-learn==1.3.2
- scipy==1.11.3
- sentry-sdk==1.32.0
- setproctitle==1.3.3
- smmap==5.0.1
- soupsieve==2.5
- svgwrite==1.4.3
- threadpoolctl==3.2.0
- tmtools==0.0.3
- tqdm==4.66.1
- wandb==0.15.12