OneScience-Group/SurfDock

1name: SurfDock2channels:3  - mx4  - pyg5  - pytorch6  - nvidia7  - defaults8  - conda-forge9dependencies:10  - _libgcc_mutex=0.1=conda_forge11  - _openmp_mutex=4.5=2_kmp_llvm12  - aiohttp=3.9.3=py310h2372a71_113  - aiosignal=1.3.1=pyhd8ed1ab_014  - ambertools=22.5=py310hd182041_015  - annotated-types=0.6.0=pyhd8ed1ab_016  - anyio=4.3.0=pyhd8ed1ab_017  - archspec=0.2.3=pyhd8ed1ab_018  - argon2-cffi=23.1.0=pyhd8ed1ab_019  - argon2-cffi-bindings=21.2.0=py310h2372a71_420  - arpack=3.7.0=hdefa2d7_221  - arrow=1.3.0=pyhd8ed1ab_022  - asttokens=2.4.1=pyhd8ed1ab_023  - astunparse=1.6.3=pyhd8ed1ab_024  - async-lru=2.0.4=pyhd8ed1ab_025  - async-timeout=4.0.3=pyhd8ed1ab_026  - attrs=23.2.0=pyh71513ae_027  - babel=2.13.1=pyhd8ed1ab_028  - beautifulsoup4=4.12.3=pyha770c72_029  - biopandas=0.4.1=pyhd8ed1ab_130  - blas=2.116=mkl31  - blas-devel=3.9.0=16_linux64_mkl32  - bleach=6.1.0=pyhd8ed1ab_033  - blosc=1.21.5=hc2324a3_134  - boltons=24.0.0=pyhd8ed1ab_035  - boost=1.78.0=py310hcb52e73_536  - boost-cpp=1.78.0=h2c5509c_437  - brotli=1.1.0=hd590300_138  - brotli-bin=1.1.0=hd590300_139  - brotli-python=1.1.0=py310hc6cd4ac_140  - bson=0.5.9=py_041  - bzip2=1.0.8=hd590300_542  - c-ares=1.28.1=hd590300_043  - c-blosc2=2.14.4=hb4ffafa_144  - ca-certificates=2024.8.30=hbcca054_045  - cached-property=1.5.2=hd8ed1ab_146  - cached_property=1.5.2=pyha770c72_147  - cachetools=5.3.3=pyhd8ed1ab_048  - cairo=1.18.0=h3faef2a_049  - certifi=2024.8.30=pyhd8ed1ab_050  - cffi=1.16.0=py310h2fee648_051  - charset-normalizer=3.3.2=pyhd8ed1ab_052  - colorama=0.4.6=pyhd8ed1ab_053  - comm=0.2.2=pyhd8ed1ab_054  - conda=24.5.0=py310h06a4308_055  - conda-libmamba-solver=24.1.0=pyhd8ed1ab_056  - conda-package-handling=2.2.0=pyh38be061_057  - conda-package-streaming=0.9.0=pyhd8ed1ab_058  - contourpy=1.2.1=py310hd41b1e2_059  - cuda-cudart=12.1.105=060  - cuda-cupti=12.1.105=061  - cuda-libraries=12.1.0=062  - cuda-nvrtc=12.1.105=063  - cuda-nvtx=12.1.105=064  - cuda-opencl=12.4.127=065  - cuda-runtime=12.1.0=066  - cudatoolkit=11.8.0=h4ba93d1_1367  - cycler=0.12.1=pyhd8ed1ab_068  - cython=3.0.10=py310hc6cd4ac_069  - debugpy=1.8.1=py310hc6cd4ac_070  - decorator=5.1.1=pyhd8ed1ab_071  - defusedxml=0.7.1=pyhd8ed1ab_072  - distro=1.9.0=pyhd8ed1ab_073  - entrypoints=0.4=pyhd8ed1ab_074  - exceptiongroup=1.2.0=pyhd8ed1ab_275  - executing=2.0.1=pyhd8ed1ab_076  - expat=2.6.2=h59595ed_077  - ffmpeg=4.3=hf484d3e_078  - fftw=3.3.10=nompi_hc118613_10879  - filelock=3.13.4=pyhd8ed1ab_080  - fmt=10.2.1=h00ab1b0_081  - font-ttf-dejavu-sans-mono=2.37=hab24e00_082  - font-ttf-inconsolata=3.000=h77eed37_083  - font-ttf-source-code-pro=2.038=h77eed37_084  - font-ttf-ubuntu=0.83=h77eed37_185  - fontconfig=2.14.2=h14ed4e7_086  - fonts-conda-ecosystem=1=087  - fonts-conda-forge=1=088  - fonttools=4.51.0=py310h2372a71_089  - fqdn=1.5.1=pyhd8ed1ab_090  - freetype=2.12.1=h267a509_291  - frozendict=2.4.2=py310h5eee18b_092  - frozenlist=1.4.1=py310h2372a71_093  - fsspec=2024.3.1=pyhca7485f_094  - gmp=6.3.0=h59595ed_195  - gmpy2=2.1.2=py310h3ec546c_196  - gnutls=3.6.13=h85f3911_197  - greenlet=3.0.3=py310hc6cd4ac_098  - h11=0.14.0=pyhd8ed1ab_099  - h2=4.1.0=pyhd8ed1ab_0100  - hdf4=4.2.15=h9772cbc_5101  - hdf5=1.14.3=nompi_h4f84152_100102  - hpack=4.0.0=pyh9f0ad1d_0103  - httpcore=1.0.5=pyhd8ed1ab_0104  - httpx=0.27.0=pyhd8ed1ab_0105  - hyperframe=6.0.1=pyhd8ed1ab_0106  - icu=73.2=h59595ed_0107  - idna=3.6=pyhd8ed1ab_0108  - importlib-metadata=7.1.0=pyha770c72_0109  - importlib_metadata=7.1.0=hd8ed1ab_0110  - importlib_resources=6.4.0=pyhd8ed1ab_0111  - ipykernel=6.29.3=pyhd33586a_0112  - ipython=8.22.2=pyh707e725_0113  - ipywidgets=8.1.2=pyhd8ed1ab_0114  - isoduration=20.11.0=pyhd8ed1ab_0115  - jedi=0.19.1=pyhd8ed1ab_0116  - jinja2=3.1.3=pyhd8ed1ab_0117  - joblib=1.4.0=pyhd8ed1ab_0118  - jpeg=9e=h166bdaf_2119  - json5=0.9.24=pyhd8ed1ab_0120  - jsonpatch=1.33=pyhd8ed1ab_0121  - jsonpointer=2.4=py310hff52083_3122  - jsonschema=4.21.1=pyhd8ed1ab_0123  - jsonschema-specifications=2023.12.1=pyhd8ed1ab_0124  - jsonschema-with-format-nongpl=4.21.1=pyhd8ed1ab_0125  - jupyter-lsp=2.2.5=pyhd8ed1ab_0126  - jupyter_client=8.6.1=pyhd8ed1ab_0127  - jupyter_core=5.7.2=py310hff52083_0128  - jupyter_events=0.10.0=pyhd8ed1ab_0129  - jupyter_server=2.14.0=pyhd8ed1ab_0130  - jupyter_server_terminals=0.5.3=pyhd8ed1ab_0131  - jupyterlab=4.1.6=pyhd8ed1ab_0132  - jupyterlab_pygments=0.3.0=pyhd8ed1ab_1133  - jupyterlab_server=2.26.0=pyhd8ed1ab_0134  - jupyterlab_widgets=3.0.10=pyhd8ed1ab_0135  - keyutils=1.6.1=h166bdaf_0136  - kiwisolver=1.4.5=py310hd41b1e2_1137  - krb5=1.21.2=h659d440_0138  - lame=3.100=h166bdaf_1003139  - lcms2=2.12=hddcbb42_0140  - ld_impl_linux-64=2.40=h41732ed_0141  - lerc=3.0=h9c3ff4c_0142  - libaec=1.1.3=h59595ed_0143  - libarchive=3.7.2=h2aa1ff5_1144  - libblas=3.9.0=16_linux64_mkl145  - libbrotlicommon=1.1.0=hd590300_1146  - libbrotlidec=1.1.0=hd590300_1147  - libbrotlienc=1.1.0=hd590300_1148  - libcblas=3.9.0=16_linux64_mkl149  - libcublas=12.1.0.26=0150  - libcufft=11.0.2.4=0151  - libcufile=1.9.1.3=0152  - libcurand=10.3.5.147=0153  - libcurl=8.7.1=hca28451_0154  - libcusolver=11.4.4.55=0155  - libcusparse=12.0.2.55=0156  - libdeflate=1.10=h7f98852_0157  - libedit=3.1.20191231=he28a2e2_2158  - libev=4.33=hd590300_2159  - libexpat=2.6.2=h59595ed_0160  - libffi=3.4.2=h7f98852_5161  - libgcc=14.2.0=h77fa898_1162  - libgcc-ng=14.2.0=h69a702a_1163  - libgfortran-ng=13.2.0=h69a702a_5164  - libgfortran5=13.2.0=ha4646dd_5165  - libglib=2.80.0=hf2295e7_4166  - libgomp=14.2.0=h77fa898_1167  - libhwloc=2.9.3=default_h554bfaf_1009168  - libiconv=1.17=hd590300_2169  - libjpeg-turbo=2.0.0=h9bf148f_0170  - liblapack=3.9.0=16_linux64_mkl171  - liblapacke=3.9.0=16_linux64_mkl172  - libmamba=1.5.8=had39da4_0173  - libmambapy=1.5.8=py310h39ff949_0174  - libnetcdf=4.9.2=nompi_h9612171_113175  - libnghttp2=1.58.0=h47da74e_1176  - libnpp=12.0.2.50=0177  - libnsl=2.0.1=hd590300_0178  - libnvjitlink=12.1.105=0179  - libnvjpeg=12.1.1.14=0180  - libpng=1.6.43=h2797004_0181  - libsodium=1.0.18=h36c2ea0_1182  - libsolv=0.7.28=hfc55251_2183  - libsqlite=3.45.2=h2797004_0184  - libssh2=1.11.0=h0841786_0185  - libstdcxx-ng=13.2.0=h7e041cc_5186  - libtiff=4.3.0=h0fcbabc_4187  - libuuid=2.38.1=h0b41bf4_0188  - libwebp-base=1.3.2=hd590300_1189  - libxcb=1.15=h0b41bf4_0190  - libxcrypt=4.4.36=hd590300_1191  - libxml2=2.12.6=h232c23b_1192  - libxslt=1.1.39=h76b75d6_0193  - libzip=1.10.1=h2629f0a_3194  - libzlib=1.2.13=hd590300_5195  - lightning-utilities=0.11.2=pyhd8ed1ab_0196  - llvm-openmp=15.0.7=h0cdce71_0197  - loguru=0.7.2=py310hff52083_2198  - lxml=5.1.0=py310hcfd0673_0199  - lz4-c=1.9.4=hcb278e6_0200  - lzo=2.10=h516909a_1000201  - mamba=1.5.8=py310h51d5547_0202  - markupsafe=2.1.5=py310h2372a71_0203  - matplotlib-base=3.8.4=py310h62c0568_0204  - matplotlib-inline=0.1.6=pyhd8ed1ab_0205  - mda-xdrlib=0.2.0=pyhd8ed1ab_0206  - mdtraj=1.9.9=py310h523e8d7_1207  - menuinst=2.0.2=py310hff52083_0208  - mistune=3.0.2=pyhd8ed1ab_0209  - mkl=2022.1.0=h84fe81f_915210  - mkl-devel=2022.1.0=ha770c72_916211  - mkl-include=2022.1.0=h84fe81f_915212  - mpc=1.3.1=hfe3b2da_0213  - mpfr=4.2.1=h9458935_1214  - mpmath=1.3.0=pyhd8ed1ab_0215  - multidict=6.0.5=py310h2372a71_0216  - munkres=1.1.4=pyh9f0ad1d_0217  - nbclient=0.10.0=pyhd8ed1ab_0218  - nbconvert-core=7.16.3=pyhd8ed1ab_1219  - nbformat=5.10.4=pyhd8ed1ab_0220  - ncurses=6.4.20240210=h59595ed_0221  - nest-asyncio=1.6.0=pyhd8ed1ab_0222  - netcdf-fortran=4.6.1=nompi_hacb5139_103223  - nettle=3.6=he412f7d_0224  - networkx=3.2=pyhd8ed1ab_0225  - notebook=7.1.2=pyhd8ed1ab_0226  - notebook-shim=0.2.4=pyhd8ed1ab_0227  - ocl-icd=2.3.2=hd590300_1228  - ocl-icd-system=1.0.0=1229  - olefile=0.47=pyhd8ed1ab_0230  - openbabel=3.1.1=py310hbff9852_9231  - openff-amber-ff-ports=0.0.4=pyhca7485f_0232  - openff-forcefields=2024.03.0=pyhca7485f_0233  - openff-interchange=0.3.25=pyhd8ed1ab_1234  - openff-interchange-base=0.3.25=pyhd8ed1ab_1235  - openff-models=0.1.2=pyhca7485f_0236  - openff-toolkit=0.15.2=pyhd8ed1ab_0237  - openff-toolkit-base=0.15.2=pyhd8ed1ab_0238  - openff-units=0.2.2=pyhca7485f_0239  - openff-utilities=0.1.12=pyhd8ed1ab_0240  - openh264=2.1.1=h780b84a_0241  - openjpeg=2.5.0=h7d73246_0242  - openmm=8.1.1=py310h43b6314_1243  - openmmforcefields=0.12.0=pyhd8ed1ab_0244  - openssl=3.4.0=hb9d3cd8_0245  - overrides=7.7.0=pyhd8ed1ab_0246  - packaging=24.0=pyhd8ed1ab_0247  - packmol=20.010=h86c2bf4_0248  - pandas=2.1.2=py310hcc13569_0249  - pandocfilters=1.5.0=pyhd8ed1ab_0250  - panedr=0.8.0=pyhd8ed1ab_0251  - parmed=4.2.2=py310hc6cd4ac_1252  - parso=0.8.4=pyhd8ed1ab_0253  - pcre2=10.43=hcad00b1_0254  - pdbfixer=1.9=pyh1a96a4e_0255  - perl=5.32.1=7_hd590300_perl5256  - pexpect=4.9.0=pyhd8ed1ab_0257  - pickleshare=0.7.5=py_1003258  - pillow=8.4.0=py310h07f4688_0259  - pint=0.23=pyhd8ed1ab_0260  - pip=24.0=pyhd8ed1ab_0261  - pixman=0.43.2=h59595ed_0262  - pkgutil-resolve-name=1.3.10=pyhd8ed1ab_1263  - platformdirs=4.2.0=pyhd8ed1ab_0264  - pluggy=1.4.0=pyhd8ed1ab_0265  - plyfile=1.0.1=pyhd8ed1ab_0266  - prody=2.4.0=py310heca2aa9_0267  - prometheus_client=0.20.0=pyhd8ed1ab_0268  - prompt-toolkit=3.0.42=pyha770c72_0269  - psutil=5.9.8=py310h2372a71_0270  - pthread-stubs=0.4=h36c2ea0_1001271  - ptyprocess=0.7.0=pyhd3deb0d_0272  - pure_eval=0.2.2=pyhd8ed1ab_0273  - py-cpuinfo=9.0.0=pyhd8ed1ab_0274  - pybind11-abi=4=hd8ed1ab_3275  - pycairo=1.26.0=py310hda9f760_0276  - pycosat=0.6.6=py310h2372a71_0277  - pycparser=2.22=pyhd8ed1ab_0278  - pydantic=2.7.0=pyhd8ed1ab_0279  - pydantic-core=2.18.1=py310hcb5633a_0280  - pyedr=0.8.0=pyhd8ed1ab_0281  - pyg=2.5.2=py310_torch_2.2.0_cu121282  - pygments=2.17.2=pyhd8ed1ab_0283  - pyparsing=3.1.2=pyhd8ed1ab_0284  - pysocks=1.7.1=pyha2e5f31_6285  - pytables=3.9.2=py310hd76cd5d_2286  - python=3.10.0=h543edf9_3_cpython287  - python-constraint=1.4.0=py_0288  - python-dateutil=2.9.0=pyhd8ed1ab_0289  - python-fastjsonschema=2.19.1=pyhd8ed1ab_0290  - python-json-logger=2.0.7=pyhd8ed1ab_0291  - python-tzdata=2024.1=pyhd8ed1ab_0292  - python_abi=3.10=4_cp310293  - pytorch=2.2.2=py3.10_cuda12.1_cudnn8.9.2_0294  - pytorch-cuda=12.1=ha16c6d3_5295  - pytorch-mutex=1.0=cuda296  - pytz=2024.1=pyhd8ed1ab_0297  - pyyaml=6.0.1=py310h2372a71_1298  - pyzmq=25.1.2=py310h795f18f_0299  - readline=8.2=h8228510_1300  - reduce=3.24=0301  - referencing=0.34.0=pyhd8ed1ab_0302  - reportlab=3.5.68=py310h94fcab3_1303  - reproc=14.2.4.post0=hd590300_1304  - reproc-cpp=14.2.4.post0=h59595ed_1305  - requests=2.31.0=pyhd8ed1ab_0306  - rfc3339-validator=0.1.4=pyhd8ed1ab_0307  - rfc3986-validator=0.1.1=pyh9f0ad1d_0308  - rpds-py=0.18.0=py310hcb5633a_0309  - ruamel.yaml=0.18.6=py310h2372a71_0310  - ruamel.yaml.clib=0.2.8=py310h2372a71_0311  - scipy=1.8.1=py310hdfbd76f_2312  - send2trash=1.8.3=pyh0d859eb_0313  - setuptools=69.2.0=pyhd8ed1ab_0314  - six=1.16.0=pyh6c4a22f_0315  - smirnoff99frosst=1.1.0=pyh44b312d_0316  - snappy=1.2.0=hdb0a2a9_1317  - sniffio=1.3.1=pyhd8ed1ab_0318  - soupsieve=2.5=pyhd8ed1ab_1319  - sqlalchemy=2.0.29=py310h2372a71_0320  - sqlite=3.45.2=h2c6b66d_0321  - stack_data=0.6.2=pyhd8ed1ab_0322  - sympy=1.12=pypyh9d50eac_103323  - tbb=2021.11.0=h00ab1b0_1324  - terminado=0.18.1=pyh0d859eb_0325  - threadpoolctl=3.4.0=pyhc1e730c_0326  - tinycss2=1.2.1=pyhd8ed1ab_0327  - tinydb=4.8.0=pyhd8ed1ab_0328  - tk=8.6.13=noxft_h4845f30_101329  - tomli=2.0.1=pyhd8ed1ab_0330  - torch-ema=0.3=pyhd8ed1ab_0331  - torchaudio=2.2.2=py310_cu121332  - torchmetrics=1.2.1=pyhd8ed1ab_0333  - torchtriton=2.2.0=py310334  - torchvision=0.17.2=py310_cu121335  - tornado=6.4=py310h2372a71_0336  - tqdm=4.66.2=pyhd8ed1ab_0337  - traitlets=5.14.2=pyhd8ed1ab_0338  - truststore=0.8.0=pyhd8ed1ab_0339  - types-python-dateutil=2.9.0.20240316=pyhd8ed1ab_0340  - typing-extensions=4.11.0=hd8ed1ab_0341  - typing_extensions=4.11.0=pyha770c72_0342  - typing_utils=0.1.0=pyhd8ed1ab_0343  - tzdata=2024a=h0c530f3_0344  - unicodedata2=15.1.0=py310h2372a71_0345  - uri-template=1.3.0=pyhd8ed1ab_0346  - urllib3=2.2.1=pyhd8ed1ab_0347  - validators=0.28.0=pyhd8ed1ab_0348  - wcwidth=0.2.13=pyhd8ed1ab_0349  - webcolors=1.13=pyhd8ed1ab_0350  - webencodings=0.5.1=pyhd8ed1ab_2351  - websocket-client=1.7.0=pyhd8ed1ab_0352  - wheel=0.43.0=pyhd8ed1ab_1353  - widgetsnbextension=4.0.10=pyhd8ed1ab_0354  - xmltodict=0.13.0=pyhd8ed1ab_0355  - xorg-kbproto=1.0.7=h7f98852_1002356  - xorg-libice=1.1.1=hd590300_0357  - xorg-libsm=1.2.4=h7391055_0358  - xorg-libx11=1.8.9=h8ee46fc_0359  - xorg-libxau=1.0.11=hd590300_0360  - xorg-libxdmcp=1.1.3=h7f98852_0361  - xorg-libxext=1.3.4=h0b41bf4_2362  - xorg-libxrender=0.9.11=hd590300_0363  - xorg-libxt=1.3.0=hd590300_1364  - xorg-renderproto=0.11.1=h7f98852_1002365  - xorg-xextproto=7.3.0=h0b41bf4_1003366  - xorg-xproto=7.0.31=h7f98852_1007367  - xz=5.2.6=h166bdaf_0368  - yaml=0.2.5=h7f98852_2369  - yaml-cpp=0.8.0=h59595ed_0370  - yarl=1.9.4=py310h2372a71_0371  - zeromq=4.3.5=h59595ed_1372  - zipp=3.17.0=pyhd8ed1ab_0373  - zlib=1.2.13=hd590300_5374  - zlib-ng=2.0.7=h0b41bf4_0375  - zstandard=0.22.0=py310h1275a96_0376  - zstd=1.5.5=hfc55251_0377  - pip:378      - accelerate==0.15.0379      - amberlite==22.0380      - amberutils==21.0381      - appdirs==1.4.4382      - biopython==1.79383      - click==8.1.7384      - dimorphite-dl==1.3.2385      - docker-pycreds==0.4.0386      - e3nn==0.5.1387      - et-xmlfile==1.1.0388      - fair-esm==2.0.1389      - fasteners==0.19390      - gitdb==4.0.11391      - gitpython==3.1.43392      - griddataformats==1.0.2393      - gsd==3.2.1394      - huggingface-hub==0.17.3395      - jupyter==1.0.0396      - jupyter-console==6.6.3397      - mdanalysis==2.4.0398      - mmpbsa-py==16.0399      - mmtf-python==1.1.3400      - mrcfile==1.5.0401      - msgpack==1.0.8402      - numexpr==2.10.0403      - numpy==1.24.4404      - openpyxl==3.1.3405      - opt-einsum==3.3.0406      - opt-einsum-fx==0.1.4407      - packmol-memgen==1.2.3rc0408      - pdb4amber==22.0409      - posebusters==0.2.13410      - prefetch-generator==1.0.3411      - protobuf==4.25.3412      - pyg-lib==0.4.0+pt22cu121413      - pymesh==1.0.2414      - pymesh2==0.3.1415      - pympler==1.0.1416      - pytraj==2.0.6417      - qtconsole==5.5.2418      - qtpy==2.4.1419      - rdkit==2023.3.1420      - rdkit-pypi==2022.9.5421      - regex==2023.12.25422      - sander==22.0423      - scikit-learn==1.3.2424      - sentry-sdk==1.45.0425      - setproctitle==1.3.3426      - smmap==5.0.1427      - spyrmsd==0.7.0428      - tokenizers==0.13.3429      - torch-cluster==1.6.3+pt22cu121430      - torch-scatter==2.1.2+pt22cu121431      - torch-sparse==0.6.18+pt22cu121432      - torch-spline-conv==1.2.2+pt22cu121433      - transformers==4.29.2434      - wandb==0.16.1435