github-mirrors/RoseTTAFold-All-Atom
1
0
Fork 0
mirror of https://github.com/baker-laboratory/RoseTTAFold-All-Atom.git synced 2024-09-15 22:08:31 +00:00
Code Issues Actions Packages Projects Releases Wiki Activity

Update environment.yaml

Browse source
This commit is contained in:
Alex Morehead 2024-03-10 14:58:56 -05:00 committed by GitHub
parent 4700c499a2
commit 3ec18abac4
No known key found for this signature in database
GPG key ID: B5690EEEBB952194
1 changed files with 84 additions and 9 deletions
Show stats Download patch file Download diff file Expand all files Collapse all files

93
environment.yaml
View file

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