mirror of
https://github.com/baker-laboratory/RoseTTAFold-All-Atom.git
synced 2024-11-14 22:33:58 +00:00
Update environment.yaml
This commit is contained in:
parent
4700c499a2
commit
3ec18abac4
1 changed files with 84 additions and 9 deletions
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@ -1,9 +1,11 @@
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name: RFAA
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channels:
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- predector
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- pyg
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- bioconda
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- pytorch
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- nvidia
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- biocore
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- conda-forge
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dependencies:
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- _libgcc_mutex=0.1=conda_forge
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@ -11,13 +13,18 @@ dependencies:
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- absl-py=2.1.0=pyhd8ed1ab_0
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- aiohttp=3.9.3=py310h2372a71_0
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- aiosignal=1.3.1=pyhd8ed1ab_0
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- alsa-lib=1.2.8=h166bdaf_0
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- asttokens=2.4.1=pyhd8ed1ab_0
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- astunparse=1.6.3=pyhd8ed1ab_0
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- async-timeout=4.0.3=pyhd8ed1ab_0
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- attr=2.5.1=h166bdaf_1
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- attrs=23.2.0=pyh71513ae_0
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- blas=2.121=mkl
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- blas-devel=3.9.0=21_linux64_mkl
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- blast-legacy=2.2.26=2
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- blinker=1.7.0=pyhd8ed1ab_0
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- brotli=1.1.0=hd590300_1
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- brotli-bin=1.1.0=hd590300_1
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- brotli-python=1.1.0=py310hc6cd4ac_1
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- bzip2=1.0.8=hd590300_5
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- c-ares=1.27.0=hd590300_0
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@ -31,7 +38,8 @@ dependencies:
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- charset-normalizer=3.3.2=pyhd8ed1ab_0
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- click=8.1.7=unix_pyh707e725_0
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- colorama=0.4.6=pyhd8ed1ab_0
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- cryptography=42.0.5=py310h75e40e8_0
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- contourpy=1.2.0=py310hd41b1e2_0
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- cryptography=42.0.2=py310hb8475ec_0
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- cuda-cudart=11.8.89=0
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- cuda-cupti=11.8.87=0
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- cuda-libraries=11.8.0=0
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@ -41,11 +49,14 @@ dependencies:
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- cuda-version=11.8=h70ddcb2_3
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- cudatoolkit=11.8.0=h4ba93d1_13
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- cudnn=8.8.0.121=hcdd5f01_4
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- cycler=0.12.1=pyhd8ed1ab_0
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- dbus=1.13.6=h5008d03_3
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- deepdiff=6.7.1=pyhd8ed1ab_0
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- dgl=1.1.2=cuda112py310hc641c19_2
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- executing=2.0.1=pyhd8ed1ab_0
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- expat=2.6.1=h59595ed_0
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- ffmpeg=4.3=hf484d3e_0
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- fftw=3.3.10=nompi_hc118613_108
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- filelock=3.13.1=pyhd8ed1ab_0
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- flatbuffers=22.12.06=hcb278e6_2
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- font-ttf-dejavu-sans-mono=2.37=hab24e00_0
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@ -55,33 +66,44 @@ dependencies:
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- fontconfig=2.14.2=h14ed4e7_0
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- fonts-conda-ecosystem=1=0
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- fonts-conda-forge=1=0
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- fonttools=4.49.0=py310h2372a71_0
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- freetype=2.12.1=h267a509_2
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- frozenlist=1.4.1=py310h2372a71_0
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- fsspec=2024.2.0=pyhca7485f_0
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- gast=0.4.0=pyh9f0ad1d_0
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- gettext=0.21.1=h27087fc_0
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- giflib=5.2.1=h0b41bf4_3
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- glib=2.78.4=hfc55251_4
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- glib-tools=2.78.4=hfc55251_4
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- gmp=6.3.0=h59595ed_0
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- gmpy2=2.1.2=py310h3ec546c_1
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- gnutls=3.6.13=h85f3911_1
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- google-auth=2.28.2=pyhca7485f_0
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- google-auth-oauthlib=0.4.6=pyhd8ed1ab_0
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- google-pasta=0.2.0=pyh8c360ce_0
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- graphite2=1.3.13=h58526e2_1001
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- grpcio=1.51.1=py310h4a5735c_1
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- h5py=3.10.0=nompi_py310h65828d5_101
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- hdf5=1.14.3=nompi_h4f84152_100
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- gst-plugins-base=1.22.0=h4243ec0_2
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- gstreamer=1.22.0=h25f0c4b_2
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- gstreamer-orc=0.4.38=hd590300_0
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- gzip=1.13=hd590300_0
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- h5py=3.9.0=nompi_py310hcca72df_101
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- harfbuzz=6.0.0=h8e241bc_0
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- hdf5=1.14.1=nompi_h4f84152_100
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- hhsuite=3.3.0=py310pl5321h068649b_10
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- icecream=2.1.3=pyhd8ed1ab_0
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- icu=70.1=h27087fc_0
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- idna=3.6=pyhd8ed1ab_0
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- importlib-metadata=7.0.2=pyha770c72_0
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- jack=1.9.22=h11f4161_0
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- jinja2=3.1.3=pyhd8ed1ab_0
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- joblib=1.3.2=pyhd8ed1ab_0
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- jpeg=9e=h0b41bf4_3
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- keras=2.11.0=pyhd8ed1ab_0
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- keras-preprocessing=1.1.2=pyhd8ed1ab_0
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- keyutils=1.6.1=h166bdaf_0
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- krb5=1.21.2=h659d440_0
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- kiwisolver=1.4.5=py310hd41b1e2_1
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- krb5=1.20.1=h81ceb04_0
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- lame=3.100=h166bdaf_1003
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- lcms2=2.15=hfd0df8a_0
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- ld_impl_linux-64=2.40=h41732ed_0
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@ -89,67 +111,98 @@ dependencies:
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- libabseil=20220623.0=cxx17_h05df665_6
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- libaec=1.1.2=h59595ed_1
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- libblas=3.9.0=21_linux64_mkl
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- libbrotlicommon=1.1.0=hd590300_1
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- libbrotlidec=1.1.0=hd590300_1
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- libbrotlienc=1.1.0=hd590300_1
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- libcap=2.67=he9d0100_0
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- libcblas=3.9.0=21_linux64_mkl
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- libclang=15.0.7=default_hb11cfb5_4
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- libclang13=15.0.7=default_ha2b6cf4_4
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- libcublas=11.11.3.6=0
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- libcufft=10.9.0.58=0
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- libcufile=1.9.0.20=0
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- libcups=2.3.3=h36d4200_3
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- libcurand=10.3.5.119=0
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- libcurl=8.5.0=hca28451_0
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- libcurl=8.1.2=h409715c_0
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- libcusolver=11.4.1.48=0
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- libcusparse=11.7.5.86=0
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- libdb=6.2.32=h9c3ff4c_0
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- libdeflate=1.17=h0b41bf4_0
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- libedit=3.1.20191231=he28a2e2_2
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- libev=4.33=hd590300_2
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- libevent=2.1.10=h28343ad_4
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- libexpat=2.6.1=h59595ed_0
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- libffi=3.4.2=h7f98852_5
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- libflac=1.4.3=h59595ed_0
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- libgcc-ng=13.2.0=h807b86a_5
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- libgcrypt=1.10.3=hd590300_0
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- libgfortran-ng=13.2.0=h69a702a_5
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- libgfortran5=13.2.0=ha4646dd_5
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- libglib=2.78.4=hf2295e7_4
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- libgomp=13.2.0=h807b86a_5
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- libgpg-error=1.48=h71f35ed_0
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- libgrpc=1.51.1=h4fad500_1
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- libhwloc=2.9.1=hd6dc26d_0
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- libiconv=1.17=hd590300_2
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- liblapack=3.9.0=21_linux64_mkl
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- liblapacke=3.9.0=21_linux64_mkl
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- libnghttp2=1.58.0=h47da74e_1
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- libllvm15=15.0.7=hadd5161_1
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- libnghttp2=1.58.0=h47da74e_0
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- libnpp=11.8.0.86=0
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- libnsl=2.0.1=hd590300_0
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- libnvjpeg=11.9.0.86=0
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- libogg=1.3.4=h7f98852_1
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- libopus=1.3.1=h7f98852_1
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- libpng=1.6.43=h2797004_0
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- libpq=15.3=hbcd7760_1
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- libprotobuf=3.21.12=hfc55251_2
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- libsndfile=1.2.2=hc60ed4a_1
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- libsqlite=3.45.1=h2797004_0
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- libssh2=1.11.0=h0841786_0
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- libstdcxx-ng=13.2.0=h7e041cc_5
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- libsystemd0=253=h8c4010b_1
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- libtiff=4.5.0=h6adf6a1_2
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- libtool=2.4.7=h27087fc_0
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- libudev1=253=h0b41bf4_1
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- libuuid=2.38.1=h0b41bf4_0
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- libuv=1.48.0=hd590300_0
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- libvorbis=1.3.7=h9c3ff4c_0
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- libwebp-base=1.3.2=hd590300_0
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- libxcb=1.13=h7f98852_1004
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- libxcrypt=4.4.36=hd590300_1
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- libxkbcommon=1.5.0=h79f4944_1
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- libxml2=2.10.3=hca2bb57_4
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- libzlib=1.2.13=hd590300_5
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- llvm-openmp=17.0.6=h4dfa4b3_0
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- lz4-c=1.9.4=hcb278e6_0
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- markdown=3.5.2=pyhd8ed1ab_0
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- markupsafe=2.1.5=py310h2372a71_0
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- matplotlib=3.8.3=py310hff52083_0
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- matplotlib-base=3.8.3=py310h62c0568_0
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- metis=5.1.1=h59595ed_2
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- mkl=2024.0.0=ha957f24_49657
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- mkl-devel=2024.0.0=ha770c72_49657
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- mkl-include=2024.0.0=ha957f24_49657
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- mpc=1.3.1=hfe3b2da_0
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- mpfr=4.2.1=h9458935_0
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- mpg123=1.32.4=h59595ed_0
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- mpmath=1.3.0=pyhd8ed1ab_0
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- multidict=6.0.5=py310h2372a71_0
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- munkres=1.1.4=pyh9f0ad1d_0
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- mysql-common=8.0.33=hf1915f5_6
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- mysql-libs=8.0.33=hca2cd23_6
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- nccl=2.20.5.1=h6103f9b_0
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- ncurses=6.4=h59595ed_2
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- nettle=3.6=he412f7d_0
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- networkx=3.2.1=pyhd8ed1ab_0
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- nspr=4.35=h27087fc_0
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- nss=3.98=h1d7d5a4_0
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- numpy=1.26.4=py310hb13e2d6_0
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- oauthlib=3.2.2=pyhd8ed1ab_0
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- openbabel=3.1.1=py310heaf86c6_5
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- openh264=2.1.1=h780b84a_0
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- openjpeg=2.5.0=hfec8fc6_2
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- openssl=3.2.1=hd590300_0
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- openssl=3.1.5=hd590300_0
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- opt_einsum=3.3.0=pyhc1e730c_2
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- ordered-set=4.1.0=pyhd8ed1ab_0
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- orjson=3.9.15=py310hcb5633a_0
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@ -160,9 +213,14 @@ dependencies:
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- pillow=9.4.0=py310h023d228_1
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- pip=24.0=pyhd8ed1ab_0
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- pixman=0.43.2=h59595ed_0
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- ply=3.11=py_1
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- protobuf=4.21.12=py310heca2aa9_0
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- psipred=4.01=1
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- psutil=5.9.8=py310h2372a71_0
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- pthread-stubs=0.4=h36c2ea0_1001
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- pulseaudio=16.1=hcb278e6_3
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- pulseaudio-client=16.1=h5195f5e_3
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- pulseaudio-daemon=16.1=ha8d29e2_3
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- pyasn1=0.5.1=pyhd8ed1ab_0
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- pyasn1-modules=0.3.0=pyhd8ed1ab_0
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- pycparser=2.21=pyhd8ed1ab_0
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@ -171,8 +229,10 @@ dependencies:
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- pyjwt=2.8.0=pyhd8ed1ab_1
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- pyopenssl=24.0.0=pyhd8ed1ab_0
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- pyparsing=3.1.2=pyhd8ed1ab_0
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- pyqt=5.15.9=py310h04931ad_5
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- pyqt5-sip=12.12.2=py310hc6cd4ac_5
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- pysocks=1.7.1=pyha2e5f31_6
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- python=3.10.13=hd12c33a_1_cpython
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- python=3.10.13=hd12c33a_0_cpython
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- python-dateutil=2.9.0=pyhd8ed1ab_0
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- python-flatbuffers=24.3.6=pyh59ac667_0
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- python-tzdata=2024.1=pyhd8ed1ab_0
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@ -182,6 +242,7 @@ dependencies:
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- pytorch-mutex=1.0=cuda
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- pytz=2024.1=pyhd8ed1ab_0
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- pyu2f=0.1.5=pyhd8ed1ab_0
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- qt-main=5.15.8=h5d23da1_6
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- re2=2023.02.01=hcb278e6_0
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- readline=8.2=h8228510_1
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- requests=2.31.0=pyhd8ed1ab_0
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@ -190,6 +251,8 @@ dependencies:
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- scikit-learn=1.4.1.post1=py310h1fdf081_0
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- scipy=1.12.0=py310hb13e2d6_2
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- setuptools=69.1.1=pyhd8ed1ab_0
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- signalp6=6.0g=1
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- sip=6.7.12=py310hc6cd4ac_0
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- six=1.16.0=pyh6c4a22f_0
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- snappy=1.1.10=h9fff704_0
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- sympy=1.12=pypyh9d50eac_103
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@ -203,17 +266,28 @@ dependencies:
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- termcolor=2.4.0=pyhd8ed1ab_0
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- threadpoolctl=3.3.0=pyhc1e730c_0
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- tk=8.6.13=noxft_h4845f30_101
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- toml=0.10.2=pyhd8ed1ab_0
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- tomli=2.0.1=pyhd8ed1ab_0
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- torchaudio=2.0.2=py310_cu118
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- torchtriton=2.0.0=py310
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- torchvision=0.15.2=py310_cu118
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- tornado=6.4=py310h2372a71_0
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- tqdm=4.66.2=pyhd8ed1ab_0
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- typing-extensions=4.10.0=hd8ed1ab_0
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- typing_extensions=4.10.0=pyha770c72_0
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- tzdata=2024a=h0c530f3_0
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- unicodedata2=15.1.0=py310h2372a71_0
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- unzip=6.0=h7f98852_3
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- urllib3=2.2.1=pyhd8ed1ab_0
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- werkzeug=3.0.1=pyhd8ed1ab_0
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- wheel=0.42.0=pyhd8ed1ab_0
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- wrapt=1.16.0=py310h2372a71_0
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- xcb-util=0.4.0=h516909a_0
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- xcb-util-image=0.4.0=h166bdaf_0
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- xcb-util-keysyms=0.4.0=h516909a_0
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- xcb-util-renderutil=0.3.9=h166bdaf_0
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- xcb-util-wm=0.4.1=h516909a_0
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- xkeyboard-config=2.38=h0b41bf4_0
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- xorg-kbproto=1.0.7=h7f98852_1002
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- xorg-libice=1.1.1=hd590300_0
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- xorg-libsm=1.2.4=h7391055_0
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@ -227,6 +301,7 @@ dependencies:
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- xorg-xproto=7.0.31=h7f98852_1007
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- xz=5.2.6=h166bdaf_0
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- yarl=1.9.4=py310h2372a71_0
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- zip=3.0=hd590300_3
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- zipp=3.17.0=pyhd8ed1ab_0
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- zlib=1.2.13=hd590300_5
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- zstd=1.5.5=hfc55251_0
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@ -234,7 +309,7 @@ dependencies:
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- antlr4-python3-runtime==4.9.3
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- assertpy==1.1
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- configparser==6.0.1
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- dllogger==1.0.0
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- git+https://github.com/NVIDIA/dllogger.git@0540a43971f4a8a16693a9de9de73c1072020769
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- docker-pycreds==0.4.0
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- e3nn==0.3.3
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- gitdb==4.0.11
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