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environment.yml
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name: ChemFM
channels:
- pytorch
- huggingface
- nvidia
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_gnu
- aiohappyeyeballs=2.4.3=pyhd8ed1ab_0
- aiohttp=3.10.10=py310h89163eb_0
- aiosignal=1.3.1=pyhd8ed1ab_0
- aom=3.6.1=h59595ed_0
- async-timeout=4.0.3=pyhd8ed1ab_0
- attrs=24.2.0=pyh71513ae_0
- aws-c-auth=0.7.31=h57bd9a3_0
- aws-c-cal=0.7.4=hfd43aa1_1
- aws-c-common=0.9.28=hb9d3cd8_0
- aws-c-compression=0.2.19=h756ea98_1
- aws-c-event-stream=0.4.3=h29ce20c_2
- aws-c-http=0.8.10=h5e77a74_0
- aws-c-io=0.14.18=h2af50b2_12
- aws-c-mqtt=0.10.7=h02abb05_0
- aws-c-s3=0.6.6=h834ce55_0
- aws-c-sdkutils=0.1.19=h756ea98_3
- aws-checksums=0.1.20=h756ea98_0
- aws-crt-cpp=0.28.3=h3e6eb3e_6
- aws-sdk-cpp=1.11.407=h9f1560d_0
- azure-core-cpp=1.14.0=h5cfcd09_0
- azure-identity-cpp=1.10.0=h113e628_0
- azure-storage-blobs-cpp=12.13.0=h3cf044e_1
- azure-storage-common-cpp=12.8.0=h736e048_1
- azure-storage-files-datalake-cpp=12.12.0=ha633028_1
- blas=1.0=mkl
- brotli=1.1.0=hb9d3cd8_2
- brotli-bin=1.1.0=hb9d3cd8_2
- brotli-python=1.1.0=py310hf71b8c6_2
- bzip2=1.0.8=h4bc722e_7
- c-ares=1.34.1=heb4867d_0
- ca-certificates=2024.9.24=h06a4308_0
- cairo=1.18.0=hebfffa5_3
- certifi=2024.8.30=py310h06a4308_0
- cffi=1.17.1=py310h8deb56e_0
- chardet=5.2.0=py310hff52083_2
- charset-normalizer=3.4.0=pyhd8ed1ab_0
- colorama=0.4.6=pyhd8ed1ab_0
- contourpy=1.3.0=py310h3788b33_2
- 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=12.6.77=0
- cuda-runtime=12.1.0=0
- cuda-version=12.6=3
- cycler=0.12.1=pyhd8ed1ab_0
- dataclasses=0.8=pyhc8e2a94_3
- datasets=3.0.1=py_0
- dill=0.3.9=pyhd8ed1ab_0
- expat=2.6.3=h5888daf_0
- ffmpeg=4.4.2=gpl_hdf48244_113
- filelock=3.16.1=pyhd8ed1ab_0
- font-ttf-dejavu-sans-mono=2.37=hab24e00_0
- font-ttf-inconsolata=3.000=h77eed37_0
- font-ttf-source-code-pro=2.038=h77eed37_0
- font-ttf-ubuntu=0.83=h77eed37_3
- fontconfig=2.14.2=h14ed4e7_0
- fonts-conda-ecosystem=1=0
- fonts-conda-forge=1=0
- fonttools=4.54.1=py310ha75aee5_0
- freetype=2.12.1=h267a509_2
- freetype-py=2.3.0=pyhd8ed1ab_0
- frozenlist=1.4.1=py310ha75aee5_1
- fsspec=2024.9.0=pyhff2d567_0
- fuzzywuzzy=0.18.0=pyhd8ed1ab_0
- gflags=2.2.2=h5888daf_1005
- glog=0.7.1=hbabe93e_0
- gmp=6.2.1=h295c915_3
- gmpy2=2.1.2=py310heeb90bb_0
- gnutls=3.7.9=hb077bed_0
- greenlet=3.1.1=py310hf71b8c6_0
- h2=4.1.0=pyhd8ed1ab_0
- hpack=4.0.0=pyh9f0ad1d_0
- huggingface_hub=0.25.2=pyh0610db2_0
- hyperframe=6.0.1=pyhd8ed1ab_0
- icu=75.1=he02047a_0
- idna=3.10=pyhd8ed1ab_0
- intel-openmp=2022.0.1=h06a4308_3633
- jinja2=3.1.4=py310h06a4308_0
- joblib=1.4.2=pyhd8ed1ab_0
- keyutils=1.6.1=h166bdaf_0
- kiwisolver=1.4.7=py310h3788b33_0
- krb5=1.21.3=h659f571_0
- lame=3.100=h7b6447c_0
- lcms2=2.16=hb7c19ff_0
- ld_impl_linux-64=2.43=h712a8e2_1
- lerc=4.0.0=h27087fc_0
- levenshtein=0.26.0=py310hf71b8c6_2
- libabseil=20240722.0=cxx17_h5888daf_1
- libarrow=17.0.0=ha07344c_22_cpu
- libarrow-acero=17.0.0=h5888daf_22_cpu
- libarrow-dataset=17.0.0=h5888daf_22_cpu
- libarrow-substrait=17.0.0=he882d9a_22_cpu
- libblas=3.9.0=16_linux64_mkl
- libboost=1.86.0=hb8260a3_2
- libboost-python=1.86.0=py310ha2bacc8_2
- libbrotlicommon=1.1.0=hb9d3cd8_2
- libbrotlidec=1.1.0=hb9d3cd8_2
- libbrotlienc=1.1.0=hb9d3cd8_2
- libcblas=3.9.0=16_linux64_mkl
- libcrc32c=1.1.2=h9c3ff4c_0
- libcublas=12.1.0.26=0
- libcufft=11.0.2.4=0
- libcufile=1.11.1.6=0
- libcurand=10.3.7.77=0
- libcurl=8.10.1=hbbe4b11_0
- libcusolver=11.4.4.55=0
- libcusparse=12.0.2.55=0
- libdeflate=1.22=hb9d3cd8_0
- libdrm=2.4.123=hb9d3cd8_0
- libedit=3.1.20191231=he28a2e2_2
- libegl=1.7.0=ha4b6fd6_1
- libev=4.33=hd590300_2
- libevent=2.1.12=hf998b51_1
- libexpat=2.6.3=h5888daf_0
- libffi=3.4.2=h7f98852_5
- libgcc=14.1.0=h77fa898_1
- libgcc-ng=14.1.0=h69a702a_1
- libgfortran=14.1.0=h69a702a_1
- libgfortran-ng=14.1.0=h69a702a_1
- libgfortran5=14.1.0=hc5f4f2c_1
- libgl=1.7.0=ha4b6fd6_1
- libglib=2.82.1=h2ff4ddf_0
- libglvnd=1.7.0=ha4b6fd6_1
- libglx=1.7.0=ha4b6fd6_1
- libgomp=14.1.0=h77fa898_1
- libgoogle-cloud=2.30.0=h438788a_0
- libgoogle-cloud-storage=2.30.0=h0121fbd_0
- libgrpc=1.65.5=hf5c653b_0
- libiconv=1.17=hd590300_2
- libidn2=2.3.4=h5eee18b_0
- libjpeg-turbo=3.0.0=hd590300_1
- liblapack=3.9.0=16_linux64_mkl
- libnghttp2=1.58.0=h47da74e_1
- libnpp=12.0.2.50=0
- libnsl=2.0.1=hd590300_0
- libnvjitlink=12.1.105=0
- libnvjpeg=12.1.1.14=0
- libopenblas=0.3.27=pthreads_hac2b453_1
- libparquet=17.0.0=h6bd9018_22_cpu
- libpciaccess=0.18=hd590300_0
- libpng=1.6.44=hadc24fc_0
- libpq=16.4=h2d7952a_2
- libprotobuf=5.27.5=h5b01275_2
- librdkit=2024.09.1=h84b0b3c_3
- libre2-11=2023.11.01=hbbce691_0
- libsqlite=3.46.1=hadc24fc_0
- libssh2=1.11.0=h0841786_0
- libstdcxx=14.1.0=hc0a3c3a_1
- libstdcxx-ng=14.1.0=h4852527_1
- libtasn1=4.19.0=h5eee18b_0
- libthrift=0.21.0=h0e7cc3e_0
- libtiff=4.7.0=he137b08_1
- libunistring=0.9.10=h27cfd23_0
- libutf8proc=2.8.0=h166bdaf_0
- libuuid=2.38.1=h0b41bf4_0
- libuv=1.49.1=hb9d3cd8_0
- libva=2.22.0=h8a09558_1
- libvpx=1.13.1=h6a678d5_0
- libwebp-base=1.4.0=hd590300_0
- libxcb=1.17.0=h8a09558_0
- libxcrypt=4.4.36=hd590300_1
- libxml2=2.12.7=he7c6b58_4
- libzlib=1.3.1=hb9d3cd8_2
- llvm-openmp=15.0.7=h0cdce71_0
- lz4-c=1.9.4=hcb278e6_0
- matplotlib-base=3.9.2=py310h68603db_1
- mkl=2022.1.0=hc2b9512_224
- mpc=1.1.0=h10f8cd9_1
- mpfr=4.0.2=hb69a4c5_1
- mpmath=1.3.0=py310h06a4308_0
- multidict=6.1.0=py310ha75aee5_0
- multiprocess=0.70.16=py310ha75aee5_1
- munkres=1.1.4=pyh9f0ad1d_0
- ncurses=6.5=he02047a_1
- nettle=3.9.1=h7ab15ed_0
- networkx=3.4.1=pyhd8ed1ab_0
- numpy=2.1.2=py310hd6e36ab_0
- openh264=2.3.1=hcb278e6_2
- openjpeg=2.5.2=h488ebb8_0
- openssl=3.3.2=hb9d3cd8_0
- orc=2.0.2=h690cf93_1
- p11-kit=0.24.1=hc5aa10d_0
- packaging=24.1=pyhd8ed1ab_0
- pandas=2.2.3=py310h5eaa309_1
- patsy=0.5.6=pyhd8ed1ab_0
- pcre2=10.44=hba22ea6_2
- pillow=10.4.0=py310he228d35_1
- pip=24.2=pyh8b19718_1
- pixman=0.43.2=h59595ed_0
- propcache=0.2.0=py310ha75aee5_2
- pthread-stubs=0.4=hb9d3cd8_1002
- pyarrow=17.0.0=py310hb7f781d_1
- pyarrow-core=17.0.0=py310h85d79f8_1_cpu
- pyarrow-hotfix=0.6=pyhd8ed1ab_0
- pycairo=1.27.0=py310h25ff670_0
- pycparser=2.22=pyhd8ed1ab_0
- pyparsing=3.2.0=pyhd8ed1ab_1
- pysocks=1.7.1=pyha2e5f31_6
- pytdc=0.3.8=pyhd8ed1ab_0
- python=3.10.15=h4a871b0_1_cpython
- python-dateutil=2.9.0=pyhd8ed1ab_0
- python-levenshtein=0.26.0=pyhd8ed1ab_0
- python-tzdata=2024.2=pyhd8ed1ab_0
- python-xxhash=3.5.0=py310ha75aee5_1
- python_abi=3.10=5_cp310
- pytorch=2.3.0=py3.10_cuda12.1_cudnn8.9.2_0
- pytorch-cuda=12.1=ha16c6d3_5
- pytorch-mutex=1.0=cuda
- pytz=2024.1=pyhd8ed1ab_0
- pyyaml=6.0.2=py310ha75aee5_1
- qhull=2020.2=h434a139_5
- rapidfuzz=3.10.0=py310hf71b8c6_0
- rdkit=2024.09.1=py310hb9c087d_3
- re2=2023.11.01=h77b4e00_0
- readline=8.2=h8228510_1
- reportlab=4.2.5=py310ha75aee5_0
- requests=2.32.3=pyhd8ed1ab_0
- rlpycairo=0.2.0=pyhd8ed1ab_0
- s2n=1.5.5=h3931f03_0
- scikit-learn=1.5.2=py310h27f47ee_1
- scipy=1.14.1=py310ha3fb0e1_0
- seaborn=0.13.2=hd8ed1ab_2
- seaborn-base=0.13.2=pyhd8ed1ab_2
- setuptools=75.1.0=pyhd8ed1ab_0
- six=1.16.0=pyh6c4a22f_0
- sleef=3.7=h1b44611_0
- snappy=1.2.1=ha2e4443_0
- sqlalchemy=2.0.35=py310ha75aee5_0
- statsmodels=0.14.4=py310hf462985_0
- svt-av1=1.4.1=hcb278e6_0
- threadpoolctl=3.5.0=pyhc1e730c_0
- tk=8.6.13=noxft_h4845f30_101
- torchaudio=2.3.0=py310_cu121
- torchtriton=2.3.0=py310
- torchvision=0.18.0=py310_cu121
- tqdm=4.66.5=pyhd8ed1ab_0
- typing-extensions=4.12.2=hd8ed1ab_0
- typing_extensions=4.12.2=pyha770c72_0
- tzdata=2024b=hc8b5060_0
- unicodedata2=15.1.0=py310h2372a71_0
- urllib3=2.2.3=pyhd8ed1ab_0
- wayland=1.23.1=h3e06ad9_0
- wayland-protocols=1.37=hd8ed1ab_0
- wheel=0.44.0=pyhd8ed1ab_0
- x264=1!164.3095=h166bdaf_2
- x265=3.5=h924138e_3
- xorg-libice=1.1.1=hb9d3cd8_1
- xorg-libsm=1.2.4=he73a12e_1
- xorg-libx11=1.8.10=h4f16b4b_0
- xorg-libxau=1.0.11=hb9d3cd8_1
- xorg-libxdmcp=1.1.5=hb9d3cd8_0
- xorg-libxext=1.3.6=hb9d3cd8_0
- xorg-libxfixes=6.0.1=hb9d3cd8_0
- xorg-libxrender=0.9.11=hb9d3cd8_1
- xorg-xorgproto=2024.1=hb9d3cd8_1
- xxhash=0.8.2=hd590300_0
- xz=5.2.6=h166bdaf_0
- yaml=0.2.5=h7f98852_2
- yarl=1.14.0=py310ha75aee5_0
- zlib=1.3.1=hb9d3cd8_2
- zstandard=0.23.0=py310ha39cb0e_1
- zstd=1.5.6=ha6fb4c9_0
- pip:
- accelerate==1.0.1
- black==24.10.0
- click==8.1.7
- fastjsonschema==2.20.0
- gitdb==4.0.11
- gitpython==3.1.43
- hf-doc-builder==0.5.0
- jsonschema==4.23.0
- jsonschema-specifications==2024.10.1
- jupyter-core==5.7.2
- markupsafe==3.0.1
- mypy-extensions==1.0.0
- nbformat==5.10.4
- nvidia-cublas-cu12==12.1.3.1
- nvidia-cuda-cupti-cu12==12.1.105
- nvidia-cuda-nvrtc-cu12==12.1.105
- nvidia-cuda-runtime-cu12==12.1.105
- nvidia-cudnn-cu12==9.1.0.70
- nvidia-cufft-cu12==11.0.2.54
- nvidia-curand-cu12==10.3.2.106
- nvidia-cusolver-cu12==11.4.5.107
- nvidia-cusparse-cu12==12.1.0.106
- nvidia-nccl-cu12==2.20.5
- nvidia-nvjitlink-cu12==12.6.77
- nvidia-nvtx-cu12==12.1.105
- pathspec==0.12.1
- peft==0.13.2
- platformdirs==4.3.6
- psutil==6.0.0
- referencing==0.35.1
- regex==2024.9.11
- rpds-py==0.20.0
- safetensors==0.4.5
- smmap==5.0.1
- sympy==1.13.3
- tokenizers==0.20.1
- tomli==2.0.2
- traitlets==5.14.3
- transformers==4.45.2
- triton==3.0.0