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blue_env.yml
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blue_env.yml
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name: blue_env
channels:
- anaconda
- pytorch
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_gnu
- _r-mutex=1.0.1=anacondar_1
- ase=3.22.1=pyhd8ed1ab_1
- asttokens=2.4.1=pyhd8ed1ab_0
- autopep8=2.0.4=pyhd3eb1b0_0
- binutils_impl_linux-64=2.38=h2a08ee3_1
- binutils_linux-64=2.38.0=hc2dff05_0
- blas=1.1=openblas
- blinker=1.6.3=pyhd8ed1ab_0
- bottleneck=1.3.7=py311hf4808d0_0
- brotli=1.1.0=hd590300_1
- brotli-bin=1.1.0=hd590300_1
- brotli-python=1.0.9=py311h6a678d5_7
- bwidget=1.9.14=ha770c72_1
- bzip2=1.0.8=h7b6447c_0
- c-ares=1.19.1=h5eee18b_0
- ca-certificates=2024.3.11=h06a4308_0
- cairo=1.16.0=hb05425b_5
- certifi=2024.6.2=py311h06a4308_0
- cffi=1.15.1=py311h5eee18b_3
- click=8.1.7=unix_pyh707e725_0
- comm=0.2.2=pyhd8ed1ab_0
- contourpy=1.1.1=py311h9547e67_1
- cryptography=41.0.3=py311hdda0065_0
- cudatoolkit=11.3.1=h2bc3f7f_2
- curl=8.4.0=hdbd6064_0
- cycler=0.12.1=pyhd8ed1ab_0
- debugpy=1.8.1=py311hb755f60_0
- decorator=5.1.1=pyhd8ed1ab_0
- entrypoints=0.4=pyhd8ed1ab_0
- exceptiongroup=1.2.0=pyhd8ed1ab_2
- executing=2.0.1=pyhd8ed1ab_0
- expat=2.5.0=h6a678d5_0
- ffmpeg=4.3=hf484d3e_0
- flask=3.0.0=pyhd8ed1ab_0
- fontconfig=2.14.1=h4c34cd2_2
- fonttools=4.43.1=py311h459d7ec_0
- freetype=2.12.1=h4a9f257_0
- freetype-py=2.3.0=pyhd8ed1ab_0
- fribidi=1.0.10=h36c2ea0_0
- fsspec=2023.10.0=py311h06a4308_0
- gcc_impl_linux-64=11.2.0=h1234567_1
- gcc_linux-64=11.2.0=h5c386dc_0
- gettext=0.22.5=h59595ed_2
- gettext-tools=0.22.5=h59595ed_2
- gfortran_impl_linux-64=11.2.0=h1234567_1
- gfortran_linux-64=11.2.0=hc2dff05_0
- giflib=5.2.1=h0b41bf4_3
- git=2.40.1=pl5340h36fbf9e_1
- glib=2.69.1=he621ea3_2
- gmp=6.2.1=h295c915_3
- gmpy2=2.1.2=py311hc9b5ff0_0
- gnutls=3.6.15=he1e5248_0
- graphite2=1.3.14=h295c915_1
- greenlet=3.0.1=py311hb755f60_0
- gxx_impl_linux-64=11.2.0=h1234567_1
- gxx_linux-64=11.2.0=hc2dff05_0
- harfbuzz=4.3.0=hf52aaf7_2
- icu=73.1=h6a678d5_0
- idna=3.4=py311h06a4308_0
- importlib-metadata=6.8.0=pyha770c72_0
- iniconfig=1.1.1=pyhd3eb1b0_0
- ipykernel=6.29.3=pyhd33586a_0
- itsdangerous=2.1.2=pyhd8ed1ab_0
- jedi=0.19.1=pyhd8ed1ab_0
- jinja2=3.1.2=py311h06a4308_0
- jpeg=9e=h166bdaf_1
- jupyter_client=7.4.9=pyhd8ed1ab_0
- jupyter_core=5.7.2=py311h38be061_0
- kernel-headers_linux-64=2.6.32=he073ed8_16
- kiwisolver=1.4.5=py311h9547e67_1
- krb5=1.20.1=h143b758_1
- lame=3.100=h7b6447c_0
- lcms2=2.15=hfd0df8a_0
- ld_impl_linux-64=2.38=h1181459_1
- lerc=3.0=h295c915_0
- libasprintf=0.22.5=h661eb56_2
- libasprintf-devel=0.22.5=h661eb56_2
- libblas=3.9.0=16_linux64_openblas
- libboost=1.82.0=h109eef0_2
- libboost-python=1.82.0=py311h92ebd52_6
- libbrotlicommon=1.1.0=hd590300_1
- libbrotlidec=1.1.0=hd590300_1
- libbrotlienc=1.1.0=hd590300_1
- libcblas=3.9.0=16_linux64_openblas
- libcurl=8.4.0=h251f7ec_0
- libdeflate=1.17=h5eee18b_1
- libedit=3.1.20221030=h5eee18b_0
- libev=4.33=h516909a_1
- libffi=3.4.4=h6a678d5_0
- libgcc-devel_linux-64=11.2.0=h1234567_1
- libgcc-ng=13.2.0=h807b86a_2
- libgettextpo=0.22.5=h59595ed_2
- libgettextpo-devel=0.22.5=h59595ed_2
- libgfortran=3.0.0=1
- libgfortran-ng=11.4.0=h69a702a_2
- libgfortran5=11.4.0=h2c0dd1a_2
- libgomp=13.2.0=h807b86a_2
- libiconv=1.16=h7f8727e_2
- libidn2=2.3.4=h5eee18b_0
- libjpeg-turbo=2.0.0=h9bf148f_0
- liblapack=3.9.0=16_linux64_openblas
- libnghttp2=1.57.0=h2d74bed_0
- libopenblas=0.3.21=h043d6bf_0
- libpng=1.6.39=h5eee18b_0
- libprotobuf=3.20.3=he621ea3_0
- libsodium=1.0.18=h36c2ea0_1
- libssh2=1.10.0=hdbd6064_2
- libstdcxx-devel_linux-64=11.2.0=h1234567_1
- libstdcxx-ng=13.2.0=h7e041cc_2
- 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
- libxcrypt=4.4.36=hd590300_1
- libxml2=2.10.4=hf1b16e4_1
- libzlib=1.2.13=hd590300_5
- lz4-c=1.9.4=h6a678d5_0
- make=4.3=hd18ef5c_1
- markupsafe=2.1.3=py311h5eee18b_0
- matplotlib-base=3.8.0=py311h54ef318_1
- matplotlib-inline=0.1.6=pyhd8ed1ab_0
- mctc-lib=0.3.1=hc3ea6d6_0
- mpc=1.1.0=h10f8cd9_1
- mpfr=4.0.2=hb69a4c5_1
- mpi=1.0=openmpi
- mpmath=1.3.0=py311h06a4308_0
- munkres=1.1.4=pyh9f0ad1d_0
- ncurses=6.4=h6a678d5_0
- nest-asyncio=1.6.0=pyhd8ed1ab_0
- nettle=3.7.3=hbbd107a_1
- ninja=1.10.2=h06a4308_5
- ninja-base=1.10.2=hd09550d_5
- numexpr=2.8.7=py311h812550d_0
- numpy-base=1.25.0=py311hbfb1bba_0
- openblas=0.3.3=ha44fe06_1
- openh264=2.1.1=h4ff587b_0
- openjpeg=2.4.0=h3ad879b_0
- openmpi=4.1.5=h414af15_101
- openmpi-mpicc=4.1.5=h0b41bf4_101
- openssl=3.0.14=h5eee18b_0
- packaging=23.2=pyhd8ed1ab_0
- pandas=2.1.4=py311ha02d727_0
- pandoc=2.19.2=ha770c72_0
- pango=1.50.7=h05da053_0
- pcre=8.45=h9c3ff4c_0
- pcre2=10.42=hebb0a14_0
- perl=5.32.1=7_hd590300_perl5
- pexpect=4.9.0=pyhd8ed1ab_0
- pickleshare=0.7.5=py_1003
- pip=23.3=py311h06a4308_0
- pixman=0.40.0=h7f8727e_1
- platformdirs=4.2.0=pyhd8ed1ab_0
- prometheus_client=0.14.1=py311h06a4308_0
- ptyprocess=0.7.0=pyhd3deb0d_0
- pure_eval=0.2.2=pyhd8ed1ab_0
- pybind11=2.11.1=py311h9547e67_2
- pybind11-global=2.11.1=py311h9547e67_2
- pycairo=1.25.0=py311h8feb60e_1
- pycodestyle=2.11.1=py311h06a4308_0
- pycparser=2.21=pyhd3eb1b0_0
- pygments=2.17.2=pyhd8ed1ab_0
- pyopenssl=23.2.0=py311h06a4308_0
- pyparsing=3.1.1=pyhd8ed1ab_0
- pysocks=1.7.1=py311h06a4308_0
- pytest=7.4.0=py311h06a4308_0
- python=3.11.5=h955ad1f_0
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python-tzdata=2023.3=pyhd8ed1ab_0
- python_abi=3.11=2_cp311
- pytorch=2.2.0=cpu_py311h53e38e9_0
- pytorch-mutex=1.0=cpu
- pytz=2023.3.post1=pyhd8ed1ab_0
- pyzmq=25.1.2=py311h34ded2d_0
- r-askpass=1.2.0=r43h76d94ec_0
- r-assertthat=0.2.1=r43hc72bb7e_4
- r-backports=1.4.1=r43h76d94ec_0
- r-base=4.3.1=h1ae530e_0
- r-base64enc=0.1_3=r43h76d94ec_4
- r-bit=4.0.5=r43h76d94ec_0
- r-bit64=4.0.5=r43h76d94ec_0
- r-blob=1.2.4=r43hc72bb7e_1
- r-broom=1.0.5=r43hc72bb7e_1
- r-bslib=0.5.1=r43hc72bb7e_0
- r-cachem=1.0.8=r43h76d94ec_0
- r-callr=3.7.3=r43hc72bb7e_1
- r-cellranger=1.1.0=r43hc72bb7e_1006
- r-cli=3.6.1=r43h884c59f_0
- r-clipr=0.8.0=r43hc72bb7e_2
- r-colorspace=2.1_0=r43h76d94ec_0
- r-conflicted=1.2.0=r43h785f33e_1
- r-cpp11=0.4.6=r43hc72bb7e_0
- r-crayon=1.5.2=r43hc72bb7e_2
- r-curl=5.1.0=r43h76d94ec_0
- r-data.table=1.14.8=r43h76d94ec_0
- r-dbi=1.1.3=r43hc72bb7e_2
- r-dbplyr=2.3.4=r43hc72bb7e_0
- r-digest=0.6.33=r43h884c59f_0
- r-dplyr=1.1.3=r43h884c59f_0
- r-dtplyr=1.3.1=r43hc72bb7e_1
- r-ellipsis=0.3.2=r43h76d94ec_0
- r-evaluate=0.22=r43hc72bb7e_0
- r-fansi=1.0.5=r43h76d94ec_0
- r-farver=2.1.1=r43h884c59f_0
- r-fastmap=1.1.1=r43h884c59f_0
- r-fontawesome=0.5.2=r43hc72bb7e_0
- r-forcats=1.0.0=r43hc72bb7e_1
- r-fs=1.6.3=r43h884c59f_0
- r-gargle=1.5.2=r43h785f33e_0
- r-generics=0.1.3=r43hc72bb7e_2
- r-ggplot2=3.4.4=r43hc72bb7e_0
- r-glue=1.6.2=r43h76d94ec_0
- r-googledrive=2.1.1=r43hc72bb7e_1
- r-googlesheets4=1.1.1=r43h785f33e_1
- r-gtable=0.3.4=r43hc72bb7e_0
- r-haven=2.5.3=r43h884c59f_0
- r-highr=0.10=r43hc72bb7e_1
- r-hms=1.1.3=r43hc72bb7e_1
- r-htmltools=0.5.6.1=r43h76d94ec_0
- r-httr=1.4.7=r43hc72bb7e_0
- r-ids=1.0.1=r43hc72bb7e_3
- r-isoband=0.2.7=r43h884c59f_0
- r-jquerylib=0.1.4=r43hc72bb7e_2
- r-jsonlite=1.8.7=r43h76d94ec_0
- r-knitr=1.44=r43hc72bb7e_0
- r-labeling=0.4.3=r43hc72bb7e_0
- r-lattice=0.21_9=r43h76d94ec_0
- r-lifecycle=1.0.3=r43hc72bb7e_2
- r-lubridate=1.9.3=r43h76d94ec_0
- r-magrittr=2.0.3=r43h76d94ec_0
- r-mass=7.3_60=r43h76d94ec_0
- r-matrix=1.6_1.1=r43h76d94ec_0
- r-memoise=2.0.1=r43hc72bb7e_2
- r-mgcv=1.9_0=r43h76d94ec_0
- r-mime=0.12=r43h76d94ec_0
- r-modelr=0.1.11=r43hc72bb7e_1
- r-munsell=0.5.0=r43hc72bb7e_1006
- r-nlme=3.1_163=r43h640688f_0
- r-openssl=2.1.1=r43h76d94ec_0
- r-pillar=1.9.0=r43hc72bb7e_1
- r-pkgconfig=2.0.3=r43hc72bb7e_3
- r-prettyunits=1.2.0=r43hc72bb7e_0
- r-processx=3.8.2=r43h76d94ec_0
- r-progress=1.2.2=r43hc72bb7e_4
- r-ps=1.7.5=r43h76d94ec_0
- r-purrr=1.0.2=r43h76d94ec_0
- r-r6=2.5.1=r43hc72bb7e_2
- r-ragg=1.2.6=r43h884c59f_0
- r-rappdirs=0.3.3=r43h76d94ec_0
- r-rcolorbrewer=1.1_3=r43h785f33e_2
- r-readr=2.1.4=r43h884c59f_0
- r-readxl=1.4.3=r43h884c59f_0
- r-rematch=2.0.0=r43hc72bb7e_0
- r-rematch2=2.1.2=r43hc72bb7e_3
- r-reprex=2.0.2=r43hc72bb7e_2
- r-rlang=1.1.1=r43h884c59f_0
- r-rmarkdown=2.25=r43hc72bb7e_0
- r-rstudioapi=0.15.0=r43hc72bb7e_0
- r-rvest=1.0.3=r43hc72bb7e_2
- r-sass=0.4.7=r43h884c59f_0
- r-scales=1.2.1=r43hc72bb7e_2
- r-selectr=0.4_2=r43hc72bb7e_3
- r-stringi=1.7.12=r43h884c59f_0
- r-stringr=1.5.0=r43h785f33e_1
- r-sys=3.4.2=r43h76d94ec_0
- r-systemfonts=1.0.5=r43h884c59f_0
- r-textshaping=0.3.7=r43h884c59f_0
- r-tibble=3.2.1=r43h76d94ec_0
- r-tidyr=1.3.0=r43h884c59f_0
- r-tidyselect=1.2.0=r43hc72bb7e_1
- r-tidyverse=2.0.0=r43h785f33e_1
- r-timechange=0.2.0=r43h884c59f_0
- r-tinytex=0.48=r43hc72bb7e_1
- r-tzdb=0.4.0=r43h884c59f_0
- r-utf8=1.2.3=r43h76d94ec_0
- r-uuid=1.1_1=r43h76d94ec_0
- r-vctrs=0.6.4=r43h884c59f_0
- r-viridislite=0.4.2=r43hc72bb7e_1
- r-vroom=1.6.4=r43h884c59f_0
- r-withr=2.5.1=r43hc72bb7e_0
- r-xfun=0.40=r43h76d94ec_0
- r-xml2=1.3.5=r43h884c59f_0
- r-yaml=2.3.7=r43h76d94ec_0
- rdkit=2023.03.3=py311h4c2f14b_1
- readline=8.2=h5eee18b_0
- reportlab=4.0.6=py311h459d7ec_0
- requests=2.31.0=py311h06a4308_0
- rlpycairo=0.2.0=pyhd8ed1ab_0
- ruff=0.3.5=py311hab49468_0
- setuptools=68.0.0=py311h06a4308_0
- six=1.16.0=pyh6c4a22f_0
- sqlalchemy=2.0.22=py311h459d7ec_0
- sqlite=3.41.2=h5eee18b_0
- stack_data=0.6.2=pyhd8ed1ab_0
- sympy=1.12=py311h06a4308_0
- sysroot_linux-64=2.12=he073ed8_16
- tk=8.6.12=h1ccaba5_0
- tktable=2.10=hb7b940f_3
- torchaudio=2.2.0=py311_cpu
- torchvision=0.17.0=py311_cpu
- tornado=6.4=py311h459d7ec_0
- traitlets=5.14.2=pyhd8ed1ab_0
- typing-extensions=4.8.0=hd8ed1ab_0
- typing_extensions=4.8.0=pyha770c72_0
- tzdata=2023c=h04d1e81_0
- wcwidth=0.2.13=pyhd8ed1ab_0
- werkzeug=3.0.1=pyhd8ed1ab_0
- wheel=0.41.2=py311h06a4308_0
- xz=5.4.2=h5eee18b_0
- zeromq=4.3.5=h59595ed_1
- zipp=3.17.0=pyhd8ed1ab_0
- zlib=1.2.13=hd590300_5
- zstd=1.5.5=hc292b87_0
- pip:
- aiohttp==3.9.5
- aiohttp-cors==0.7.0
- aiosignal==1.3.1
- annotated-types==0.6.0
- anyio==4.3.0
- astroid==3.2.2
- attrs==23.2.0
- backcall==0.2.0
- beautifulsoup4==4.12.3
- black==24.2.0
- bleach==6.1.0
- blessed==1.20.0
- bs4==0.0.1
- cachetools==5.3.3
- chardet==5.2.0
- charset-normalizer==3.3.2
- colorama==0.4.6
- colorful==0.5.6
- coverage==7.5.3
- defusedxml==0.7.1
- dill==0.3.8
- distlib==0.3.8
- docopt==0.6.2
- docx2txt==0.8
- dplutils==0.6.0
- dputils==0.3.0
- fastjsonschema==2.19.1
- filelock==3.13.3
- fpdf2==2.7.8
- frozenlist==1.4.1
- google-api-core==2.19.0
- google-auth==2.29.0
- googleapis-common-protos==1.63.0
- gpustat==1.1.1
- grpcio==1.63.0
- h11==0.14.0
- h2==4.1.0
- hpack==4.0.0
- httpcore==1.0.5
- httpx==0.25.2
- hyperframe==6.0.1
- ipython==8.12.3
- isort==5.13.2
- joblib==1.3.2
- jsonschema==4.21.1
- jsonschema-specifications==2023.12.1
- jupyter-client==8.6.1
- jupyterlab-pygments==0.3.0
- lxml==5.2.1
- mccabe==0.7.0
- mistune==3.0.2
- msgpack==1.0.8
- multidict==6.0.5
- mypy-extensions==1.0.0
- nbclient==0.10.0
- nbconvert==7.16.3
- nbformat==5.10.3
- networkx==3.2
- numpy==1.26.1
- 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==8.9.2.26
- 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-ml-py==12.550.52
- nvidia-nccl-cu12==2.18.1
- nvidia-nvjitlink-cu12==12.3.52
- nvidia-nvtx-cu12==12.1.105
- opencensus==0.11.4
- opencensus-context==0.1.3
- pandocfilters==1.5.1
- parso==0.8.3
- pathspec==0.12.1
- pdfminer-six==20220524
- pillow==10.1.0
- pipreqs==0.5.0
- pluggy==1.4.0
- prompt-toolkit==3.0.43
- proto-plus==1.23.0
- protobuf==4.25.3
- psutil==5.9.6
- py-spy==0.3.14
- pyarrow==15.0.0
- pyasn1==0.6.0
- pyasn1-modules==0.4.0
- pydantic==2.7.1
- pydantic-core==2.18.2
- pylint==3.2.5
- pyproject-api==1.6.1
- pytest-cov==5.0.0
- python-docx==0.8.11
- pyyaml==6.0.1
- ray==2.34.0
- rdkit-pypi==2022.9.5
- referencing==0.33.0
- rpds-py==0.18.0
- rsa==4.9
- scikit-learn==1.3.2
- scipy==1.11.3
- smart-open==7.0.4
- sniffio==1.3.1
- soupsieve==2.5
- stack-data==0.6.3
- threadpoolctl==3.2.0
- tinycss2==1.2.1
- tomlkit==0.13.0
- torch-geometric==2.4.0
- tox==4.14.2
- tqdm==4.66.1
- triton==2.1.0
- urllib3==2.0.7
- virtualenv==20.25.1
- webencodings==0.5.1
- wrapt==1.16.0
- xtb==22.1
- yarg==0.1.9
- yarl==1.9.4
prefix: /home/xchen286/miniconda3/envs/blue_env