name: FlowDock
channels:
  - pytorch
  - pyg
  - senyan.dev
  - nvidia
  - conda-forge
dependencies:
  - _libgcc_mutex=0.1=conda_forge
  - _openmp_mutex=4.5=3_kmp_llvm
  - aiohappyeyeballs=2.6.1=pyhd8ed1ab_0
  - aiohttp=3.11.13=py310h89163eb_0
  - aiosignal=1.3.2=pyhd8ed1ab_0
  - alsa-lib=1.2.13=hb9d3cd8_0
  - ambertools=24.8=cuda_None_nompi_py310h834fefc_101
  - annotated-types=0.7.0=pyhd8ed1ab_1
  - anyio=4.8.0=pyhd8ed1ab_0
  - aom=3.9.1=hac33072_0
  - argon2-cffi=23.1.0=pyhd8ed1ab_1
  - argon2-cffi-bindings=21.2.0=py310ha75aee5_5
  - arpack=3.9.1=nompi_hf03ea27_102
  - arrow=1.3.0=pyhd8ed1ab_1
  - asttokens=3.0.0=pyhd8ed1ab_1
  - async-lru=2.0.4=pyhd8ed1ab_1
  - async-timeout=5.0.1=pyhd8ed1ab_1
  - attr=2.5.1=h166bdaf_1
  - attrs=25.3.0=pyh71513ae_0
  - babel=2.17.0=pyhd8ed1ab_0
  - beautifulsoup4=4.13.3=pyha770c72_0
  - blas=2.116=mkl
  - blas-devel=3.9.0=16_linux64_mkl
  - bleach=6.2.0=pyh29332c3_4
  - bleach-with-css=6.2.0=h82add2a_4
  - blosc=1.21.6=he440d0b_1
  - brotli=1.1.0=hb9d3cd8_2
  - brotli-bin=1.1.0=hb9d3cd8_2
  - brotli-python=1.1.0=py310hf71b8c6_2
  - bson=0.5.10=pyhd8ed1ab_0
  - bzip2=1.0.8=h4bc722e_7
  - c-ares=1.34.4=hb9d3cd8_0
  - c-blosc2=2.15.2=h3122c55_1
  - ca-certificates=2025.1.31=hbcca054_0
  - cached-property=1.5.2=hd8ed1ab_1
  - cached_property=1.5.2=pyha770c72_1
  - cachetools=5.5.2=pyhd8ed1ab_0
  - cairo=1.18.4=h3394656_0
  - certifi=2025.1.31=pyhd8ed1ab_0
  - cffi=1.17.1=py310h8deb56e_0
  - chardet=5.2.0=pyhd8ed1ab_3
  - charset-normalizer=3.4.1=pyhd8ed1ab_0
  - colorama=0.4.6=pyhd8ed1ab_1
  - comm=0.2.2=pyhd8ed1ab_1
  - contourpy=1.3.1=py310h3788b33_0
  - cpython=3.10.16=py310hd8ed1ab_1
  - cuda-cudart=11.8.89=0
  - cuda-cupti=11.8.87=0
  - cuda-libraries=11.8.0=0
  - cuda-nvrtc=11.8.89=0
  - cuda-nvtx=11.8.86=0
  - cuda-runtime=11.8.0=0
  - cuda-version=11.8=h70ddcb2_3
  - cudatoolkit=11.8.0=h4ba93d1_13
  - cudatoolkit-dev=11.8.0=h1fa729e_6
  - cycler=0.12.1=pyhd8ed1ab_1
  - cyrus-sasl=2.1.27=h54b06d7_7
  - dav1d=1.2.1=hd590300_0
  - dbus=1.13.6=h5008d03_3
  - debugpy=1.8.13=py310hf71b8c6_0
  - decorator=5.2.1=pyhd8ed1ab_0
  - defusedxml=0.7.1=pyhd8ed1ab_0
  - deprecated=1.2.18=pyhd8ed1ab_0
  - exceptiongroup=1.2.2=pyhd8ed1ab_1
  - expat=2.6.4=h5888daf_0
  - ffmpeg=7.1.1=gpl_h24e5c1d_701
  - fftw=3.3.10=nompi_hf1063bd_110
  - filelock=3.18.0=pyhd8ed1ab_0
  - flexcache=0.3=pyhd8ed1ab_1
  - flexparser=0.4=pyhd8ed1ab_1
  - 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=2.15.0=h7e30c49_1
  - fonts-conda-ecosystem=1=0
  - fonts-conda-forge=1=0
  - fonttools=4.56.0=py310h89163eb_0
  - fqdn=1.5.1=pyhd8ed1ab_1
  - freetype=2.13.3=h48d6fc4_0
  - freetype-py=2.3.0=pyhd8ed1ab_0
  - fribidi=1.0.10=h36c2ea0_0
  - frozenlist=1.5.0=py310h89163eb_1
  - fsspec=2025.3.0=pyhd8ed1ab_0
  - gdk-pixbuf=2.42.12=hb9ae30d_0
  - gettext=0.23.1=h5888daf_0
  - gettext-tools=0.23.1=h5888daf_0
  - gmp=6.3.0=hac33072_2
  - gmpy2=2.1.5=py310he8512ff_3
  - graphite2=1.3.13=h59595ed_1003
  - greenlet=3.1.1=py310hf71b8c6_1
  - h11=0.14.0=pyhd8ed1ab_1
  - h2=4.2.0=pyhd8ed1ab_0
  - harfbuzz=10.4.0=h76408a6_0
  - hdf4=4.2.15=h2a13503_7
  - hdf5=1.14.4=nompi_h2d575fe_105
  - hpack=4.1.0=pyhd8ed1ab_0
  - httpcore=1.0.7=pyh29332c3_1
  - httpx=0.28.1=pyhd8ed1ab_0
  - hyperframe=6.1.0=pyhd8ed1ab_0
  - icu=75.1=he02047a_0
  - idna=3.10=pyhd8ed1ab_1
  - importlib-metadata=8.6.1=pyha770c72_0
  - importlib_resources=6.5.2=pyhd8ed1ab_0
  - ipykernel=6.29.5=pyh3099207_0
  - ipython=8.34.0=pyh907856f_0
  - isoduration=20.11.0=pyhd8ed1ab_1
  - jack=1.9.22=h7c63dc7_2
  - jedi=0.19.2=pyhd8ed1ab_1
  - jinja2=3.1.6=pyhd8ed1ab_0
  - joblib=1.4.2=pyhd8ed1ab_1
  - json5=0.10.0=pyhd8ed1ab_1
  - jsonpointer=3.0.0=py310hff52083_1
  - jsonschema=4.23.0=pyhd8ed1ab_1
  - jsonschema-specifications=2024.10.1=pyhd8ed1ab_1
  - jsonschema-with-format-nongpl=4.23.0=hd8ed1ab_1
  - jupyter-lsp=2.2.5=pyhd8ed1ab_1
  - jupyter_client=8.6.3=pyhd8ed1ab_1
  - jupyter_core=5.7.2=pyh31011fe_1
  - jupyter_events=0.12.0=pyh29332c3_0
  - jupyter_server=2.15.0=pyhd8ed1ab_0
  - jupyter_server_terminals=0.5.3=pyhd8ed1ab_1
  - jupyterlab=4.3.6=pyhd8ed1ab_0
  - jupyterlab_pygments=0.3.0=pyhd8ed1ab_2
  - jupyterlab_server=2.27.3=pyhd8ed1ab_1
  - jupyterlab_widgets=3.0.13=pyhd8ed1ab_1
  - kernel-headers_linux-64=3.10.0=he073ed8_18
  - keyutils=1.6.1=h166bdaf_0
  - kiwisolver=1.4.7=py310h3788b33_0
  - krb5=1.21.3=h659f571_0
  - lame=3.100=h166bdaf_1003
  - lcms2=2.17=h717163a_0
  - ld_impl_linux-64=2.43=h712a8e2_4
  - lerc=4.0.0=h27087fc_0
  - level-zero=1.21.2=h84d6215_0
  - libabseil=20250127.0=cxx17_hbbce691_0
  - libaec=1.1.3=h59595ed_0
  - libasprintf=0.23.1=h8e693c7_0
  - libasprintf-devel=0.23.1=h8e693c7_0
  - libass=0.17.3=hba53ac1_1
  - libblas=3.9.0=16_linux64_mkl
  - libboost=1.86.0=h6c02f8c_3
  - libboost-python=1.86.0=py310ha2bacc8_3
  - libbrotlicommon=1.1.0=hb9d3cd8_2
  - libbrotlidec=1.1.0=hb9d3cd8_2
  - libbrotlienc=1.1.0=hb9d3cd8_2
  - libcap=2.75=h39aace5_0
  - libcblas=3.9.0=16_linux64_mkl
  - libcublas=11.11.3.6=0
  - libcufft=10.9.0.58=0
  - libcufile=1.9.1.3=0
  - libcurand=10.3.5.147=0
  - libcurl=8.12.1=h332b0f4_0
  - libcusolver=11.4.1.48=0
  - libcusparse=11.7.5.86=0
  - libdb=6.2.32=h9c3ff4c_0
  - libdeflate=1.23=h4ddbbb0_0
  - libdrm=2.4.124=hb9d3cd8_0
  - libedit=3.1.20250104=pl5321h7949ede_0
  - libegl=1.7.0=ha4b6fd6_2
  - libev=4.33=hd590300_2
  - libexpat=2.6.4=h5888daf_0
  - libffi=3.4.6=h2dba641_0
  - libflac=1.4.3=h59595ed_0
  - libgcc=14.2.0=h767d61c_2
  - libgcc-ng=14.2.0=h69a702a_2
  - libgcrypt-lib=1.11.0=hb9d3cd8_2
  - libgettextpo=0.23.1=h5888daf_0
  - libgettextpo-devel=0.23.1=h5888daf_0
  - libgfortran=14.2.0=h69a702a_2
  - libgfortran-ng=14.2.0=h69a702a_2
  - libgfortran5=14.2.0=hf1ad2bd_2
  - libgl=1.7.0=ha4b6fd6_2
  - libglib=2.82.2=h2ff4ddf_1
  - libglvnd=1.7.0=ha4b6fd6_2
  - libglx=1.7.0=ha4b6fd6_2
  - libgomp=14.2.0=h767d61c_2
  - libgpg-error=1.51=hbd13f7d_1
  - libhwloc=2.11.2=default_h0d58e46_1001
  - libiconv=1.18=h4ce23a2_1
  - libjpeg-turbo=3.0.0=hd590300_1
  - liblapack=3.9.0=16_linux64_mkl
  - liblapacke=3.9.0=16_linux64_mkl
  - liblzma=5.6.4=hb9d3cd8_0
  - libnetcdf=4.9.2=nompi_h5ddbaa4_116
  - libnghttp2=1.64.0=h161d5f1_0
  - libnpp=11.8.0.86=0
  - libnsl=2.0.1=hd590300_0
  - libntlm=1.8=hb9d3cd8_0
  - libnvjpeg=11.9.0.86=0
  - libogg=1.3.5=h4ab18f5_0
  - libopenvino=2025.0.0=hdc3f47d_3
  - libopenvino-auto-batch-plugin=2025.0.0=h4d9b6c2_3
  - libopenvino-auto-plugin=2025.0.0=h4d9b6c2_3
  - libopenvino-hetero-plugin=2025.0.0=h981d57b_3
  - libopenvino-intel-cpu-plugin=2025.0.0=hdc3f47d_3
  - libopenvino-intel-gpu-plugin=2025.0.0=hdc3f47d_3
  - libopenvino-intel-npu-plugin=2025.0.0=hdc3f47d_3
  - libopenvino-ir-frontend=2025.0.0=h981d57b_3
  - libopenvino-onnx-frontend=2025.0.0=h0e684df_3
  - libopenvino-paddle-frontend=2025.0.0=h0e684df_3
  - libopenvino-pytorch-frontend=2025.0.0=h5888daf_3
  - libopenvino-tensorflow-frontend=2025.0.0=h684f15b_3
  - libopenvino-tensorflow-lite-frontend=2025.0.0=h5888daf_3
  - libopus=1.3.1=h7f98852_1
  - libpciaccess=0.18=hd590300_0
  - libpng=1.6.47=h943b412_0
  - libpq=17.4=h27ae623_0
  - libprotobuf=5.29.3=h501fc15_0
  - librdkit=2024.09.6=h84b0b3c_0
  - librsvg=2.58.4=h49af25d_2
  - libsndfile=1.2.2=hc60ed4a_1
  - libsodium=1.0.20=h4ab18f5_0
  - libsqlite=3.49.1=hee588c1_1
  - libssh2=1.11.1=hf672d98_0
  - libstdcxx=14.2.0=h8f9b012_2
  - libstdcxx-ng=14.2.0=h4852527_2
  - libsystemd0=257.4=h4e0b6ca_1
  - libtiff=4.7.0=hd9ff511_3
  - libudev1=257.4=hbe16f8c_1
  - libunwind=1.6.2=h9c3ff4c_0
  - liburing=2.9=h84d6215_0
  - libusb=1.0.27=hb9d3cd8_101
  - libuuid=2.38.1=h0b41bf4_0
  - libva=2.22.0=h4f16b4b_2
  - libvorbis=1.3.7=h9c3ff4c_0
  - libvpx=1.14.1=hac33072_0
  - libwebp-base=1.5.0=h851e524_0
  - libxcb=1.17.0=h8a09558_0
  - libxcrypt=4.4.36=hd590300_1
  - libxkbcommon=1.8.1=hc4a0caf_0
  - libxml2=2.13.6=h8d12d68_0
  - libxslt=1.1.39=h76b75d6_0
  - libzip=1.11.2=h6991a6a_0
  - libzlib=1.3.1=hb9d3cd8_2
  - llvm-openmp=15.0.7=h0cdce71_0
  - lxml=5.3.1=py310h6ee67d5_0
  - lz4-c=1.10.0=h5888daf_1
  - markupsafe=3.0.2=py310h89163eb_1
  - matplotlib-base=3.10.1=py310h68603db_0
  - matplotlib-inline=0.1.7=pyhd8ed1ab_1
  - mda-xdrlib=0.2.0=pyhd8ed1ab_1
  - mdtraj=1.10.3=py310h4cdbd58_0
  - mendeleev=0.20.1=pymin39_ha308f57_3
  - mistune=3.1.2=pyhd8ed1ab_0
  - mkl=2022.1.0=h84fe81f_915
  - mkl-devel=2022.1.0=ha770c72_916
  - mkl-include=2022.1.0=h84fe81f_915
  - mpc=1.3.1=h24ddda3_1
  - mpfr=4.2.1=h90cbb55_3
  - mpg123=1.32.9=hc50e24c_0
  - mpmath=1.3.0=pyhd8ed1ab_1
  - multidict=6.1.0=py310h89163eb_2
  - munkres=1.1.4=pyh9f0ad1d_0
  - nbclient=0.10.2=pyhd8ed1ab_0
  - nbconvert-core=7.16.6=pyh29332c3_0
  - nbformat=5.10.4=pyhd8ed1ab_1
  - ncurses=6.5=h2d0b736_3
  - nest-asyncio=1.6.0=pyhd8ed1ab_1
  - netcdf-fortran=4.6.1=nompi_ha5d1325_108
  - networkx=3.4.2=pyh267e887_2
  - notebook=7.3.3=pyhd8ed1ab_0
  - notebook-shim=0.2.4=pyhd8ed1ab_1
  - numexpr=2.7.3=py310hb5077e9_1
  - ocl-icd=2.3.2=hb9d3cd8_2
  - ocl-icd-system=1.0.0=1
  - opencl-headers=2024.10.24=h5888daf_0
  - openff-amber-ff-ports=0.0.4=pyhca7485f_0
  - openff-forcefields=2024.09.0=pyhff2d567_0
  - openff-interchange=0.4.2=pyhd8ed1ab_2
  - openff-interchange-base=0.4.2=pyhd8ed1ab_2
  - openff-toolkit=0.16.8=pyhd8ed1ab_2
  - openff-toolkit-base=0.16.8=pyhd8ed1ab_2
  - openff-units=0.3.0=pyhd8ed1ab_1
  - openff-utilities=0.1.15=pyhd8ed1ab_0
  - openh264=2.6.0=hc22cd8d_0
  - openjpeg=2.5.3=h5fbd93e_0
  - openldap=2.6.9=he970967_0
  - openmm=8.2.0=py310h30bdd6a_2
  - openmmforcefields=0.14.2=pyhd8ed1ab_0
  - openssl=3.4.1=h7b32b05_0
  - overrides=7.7.0=pyhd8ed1ab_1
  - packaging=24.2=pyhd8ed1ab_2
  - panedr=0.8.0=pyhd8ed1ab_1
  - pango=1.56.2=h861ebed_0
  - parmed=4.3.0=py310h78e4988_1
  - parso=0.8.4=pyhd8ed1ab_1
  - pcre2=10.44=hba22ea6_2
  - pdbfixer=1.11=pyhd8ed1ab_0
  - perl=5.32.1=7_hd590300_perl5
  - pexpect=4.9.0=pyhd8ed1ab_1
  - pickleshare=0.7.5=pyhd8ed1ab_1004
  - pillow=11.1.0=py310h7e6dc6c_0
  - pint=0.24.4=pyhd8ed1ab_1
  - pip=25.0.1=pyh8b19718_0
  - pixman=0.44.2=h29eaf8c_0
  - pkgutil-resolve-name=1.3.10=pyhd8ed1ab_2
  - platformdirs=4.3.6=pyhd8ed1ab_1
  - prometheus_client=0.21.1=pyhd8ed1ab_0
  - prompt-toolkit=3.0.50=pyha770c72_0
  - psutil=7.0.0=py310ha75aee5_0
  - pthread-stubs=0.4=hb9d3cd8_1002
  - ptyprocess=0.7.0=pyhd8ed1ab_1
  - pugixml=1.15=h3f63f65_0
  - pulseaudio-client=17.0=hb77b528_0
  - pure_eval=0.2.3=pyhd8ed1ab_1
  - py-cpuinfo=9.0.0=pyhd8ed1ab_1
  - pycairo=1.27.0=py310h25ff670_0
  - pycparser=2.22=pyh29332c3_1
  - pydantic=2.10.6=pyh3cfb1c2_0
  - pydantic-core=2.27.2=py310h505e2c1_0
  - pyedr=0.8.0=pyhd8ed1ab_1
  - pyfiglet=0.8.post1=py_0
  - pyg=2.5.2=py310_torch_2.2.0_cu118
  - pygments=2.19.1=pyhd8ed1ab_0
  - pyparsing=3.2.1=pyhd8ed1ab_0
  - pysocks=1.7.1=pyha55dd90_7
  - pytables=3.10.1=py310h431dcdc_4
  - python=3.10.16=he725a3c_1_cpython
  - python-constraint=1.4.0=pyhff2d567_1
  - python-dateutil=2.9.0.post0=pyhff2d567_1
  - python-fastjsonschema=2.21.1=pyhd8ed1ab_0
  - python-tzdata=2025.1=pyhd8ed1ab_0
  - python_abi=3.10=5_cp310
  - pytorch=2.2.1=py3.10_cuda11.8_cudnn8.7.0_0
  - pytorch-cuda=11.8=h7e8668a_6
  - pytorch-mutex=1.0=cuda
  - pytorch-scatter=2.1.2=py310_torch_2.2.0_cu118
  - pytz=2025.1=pyhd8ed1ab_0
  - pyyaml=6.0.2=py310h89163eb_2
  - pyzmq=26.3.0=py310h71f11fc_0
  - qhull=2020.2=h434a139_5
  - rdkit=2024.09.6=py310hcd13295_0
  - readline=8.2=h8c095d6_2
  - referencing=0.36.2=pyh29332c3_0
  - reportlab=4.3.1=py310ha75aee5_0
  - requests=2.32.3=pyhd8ed1ab_1
  - rfc3339-validator=0.1.4=pyhd8ed1ab_1
  - rfc3986-validator=0.1.1=pyh9f0ad1d_0
  - rlpycairo=0.2.0=pyhd8ed1ab_0
  - rpds-py=0.23.1=py310hc1293b2_0
  - scikit-learn=1.6.1=py310h27f47ee_0
  - scipy=1.15.2=py310h1d65ade_0
  - sdl2=2.32.50=h9b8e6db_1
  - sdl3=3.2.8=h3083f51_0
  - send2trash=1.8.3=pyh0d859eb_1
  - setuptools=75.8.2=pyhff2d567_0
  - six=1.17.0=pyhd8ed1ab_0
  - smirnoff99frosst=1.1.0=pyh44b312d_0
  - snappy=1.2.1=h8bd8927_1
  - sniffio=1.3.1=pyhd8ed1ab_1
  - sqlalchemy=2.0.39=py310ha75aee5_1
  - stack_data=0.6.3=pyhd8ed1ab_1
  - svt-av1=3.0.1=h5888daf_0
  - sympy=1.13.3=pyh2585a3b_105
  - sysroot_linux-64=2.17=h0157908_18
  - tbb=2021.13.0=hceb3a55_1
  - terminado=0.18.1=pyh0d859eb_0
  - threadpoolctl=3.6.0=pyhecae5ae_0
  - tinycss2=1.4.0=pyhd8ed1ab_0
  - tinydb=4.8.2=pyhd8ed1ab_1
  - tk=8.6.13=noxft_h4845f30_101
  - tomli=2.2.1=pyhd8ed1ab_1
  - torchaudio=2.2.1=py310_cu118
  - torchtriton=2.2.0=py310
  - torchvision=0.17.1=py310_cu118
  - tornado=6.4.2=py310ha75aee5_0
  - tqdm=4.67.1=pyhd8ed1ab_1
  - traitlets=5.14.3=pyhd8ed1ab_1
  - types-python-dateutil=2.9.0.20241206=pyhd8ed1ab_0
  - typing-extensions=4.12.2=hd8ed1ab_1
  - typing_extensions=4.12.2=pyha770c72_1
  - typing_utils=0.1.0=pyhd8ed1ab_1
  - tzdata=2025a=h78e105d_0
  - unicodedata2=16.0.0=py310ha75aee5_0
  - uri-template=1.3.0=pyhd8ed1ab_1
  - urllib3=2.3.0=pyhd8ed1ab_0
  - validators=0.34.0=pyhd8ed1ab_1
  - wayland=1.23.1=h3e06ad9_0
  - wayland-protocols=1.41=hd8ed1ab_0
  - wcwidth=0.2.13=pyhd8ed1ab_1
  - webcolors=24.11.1=pyhd8ed1ab_0
  - webencodings=0.5.1=pyhd8ed1ab_3
  - websocket-client=1.8.0=pyhd8ed1ab_1
  - wheel=0.45.1=pyhd8ed1ab_1
  - wrapt=1.17.2=py310ha75aee5_0
  - x264=1!164.3095=h166bdaf_2
  - x265=3.5=h924138e_3
  - xkeyboard-config=2.43=hb9d3cd8_0
  - xmltodict=0.14.2=pyhd8ed1ab_1
  - xorg-libice=1.1.2=hb9d3cd8_0
  - xorg-libsm=1.2.6=he73a12e_0
  - xorg-libx11=1.8.12=h4f16b4b_0
  - xorg-libxau=1.0.12=hb9d3cd8_0
  - xorg-libxcursor=1.2.3=hb9d3cd8_0
  - xorg-libxdmcp=1.1.5=hb9d3cd8_0
  - xorg-libxext=1.3.6=hb9d3cd8_0
  - xorg-libxfixes=6.0.1=hb9d3cd8_0
  - xorg-libxrender=0.9.12=hb9d3cd8_0
  - xorg-libxscrnsaver=1.2.4=hb9d3cd8_0
  - xorg-libxt=1.3.1=hb9d3cd8_0
  - yaml=0.2.5=h7f98852_2
  - yarl=1.18.3=py310h89163eb_1
  - zeromq=4.3.5=h3b0a872_7
  - zipp=3.21.0=pyhd8ed1ab_1
  - zlib=1.3.1=hb9d3cd8_2
  - zlib-ng=2.2.4=h7955e40_0
  - zstandard=0.23.0=py310ha75aee5_1
  - zstd=1.5.7=hb8e6e7a_1
  - pip:
      - absl-py==2.1.0
      - alembic==1.15.1
      - amberutils==21.0
      - antlr4-python3-runtime==4.9.3
      - autopage==0.5.2
      - beartype==0.20.0
      - biopandas==0.5.1
      - biopython==1.79
      - biotite==1.1.0
      - biotraj==1.2.2
      - cfgv==3.4.0
      - cftime==1.6.4.post1
      - click==8.1.8
      - cliff==4.9.1
      - cloudpathlib==0.21.0
      - cmaes==0.11.1
      - cmd2==2.5.11
      - colorlog==6.9.0
      - distlib==0.3.9
      - git+https://github.com/NVIDIA/dllogger.git@0540a43971f4a8a16693a9de9de73c1072020769
      - dm-tree==0.1.9
      - docker-pycreds==0.4.0
      - duckdb==1.2.1
      - edgembar==3.0
      - einops==0.8.1
      - eval-type-backport==0.2.2
      - executing==2.2.0
      - fair-esm==2.0.0
      - fairscale==0.4.13
      - fastcore==1.7.29
      - future==1.0.0
      - fvcore==0.1.5.post20221221
      - gcsfs==2025.3.0
      - gemmi==0.7.0
      - gitdb==4.0.12
      - gitpython==3.1.44
      - google-api-core==2.24.2
      - google-auth==2.38.0
      - google-auth-oauthlib==1.2.1
      - google-cloud-core==2.4.3
      - google-cloud-storage==3.1.0
      - google-crc32c==1.6.0
      - google-resumable-media==2.7.2
      - googleapis-common-protos==1.69.1
      - hydra-colorlog==1.2.0
      - hydra-core==1.3.2
      - hydra-optuna-sweeper==1.2.0
      - identify==2.6.9
      - iniconfig==2.0.0
      - iopath==0.1.10
      - ipython-genutils==0.2.0
      - ipywidgets==7.8.5
      - jupyterlab-widgets==1.1.11
      - lightning==2.5.0.post0
      - lightning-utilities==0.14.1
      - looseversion==1.1.2
      - lovely-numpy==0.2.13
      - lovely-tensors==0.1.18
      - mako==1.3.9
      - markdown-it-py==3.0.0
      - mdurl==0.1.2
      - ml-collections==1.0.0
      - mmcif==0.91.0
      - mmpbsa-py==16.0
      - mmtf-python==1.1.3
      - mols2grid==2.0.0
      - msgpack==1.1.0
      - msgpack-numpy==0.4.8
      - narwhals==1.30.0
      - netcdf4==1.7.2
      - nodeenv==1.9.1
      - numpy==1.26.4
      - oauthlib==3.2.2
      - omegaconf==2.3.0
      - git+https://github.com/amorehead/openfold.git@fe1275099639bf7e617e09ef24d6af778647dd64
      - optuna==2.10.1
      - packmol-memgen==2025.1.29
      - pandas==2.2.3
      - pandocfilters==1.5.1
      - pbr==6.1.1
      - pdb4amber==22.0
      - plinder==0.2.24
      - plotly==6.0.0
      - pluggy==1.5.0
      - portalocker==3.1.1
      - posebusters==0.2.13
      - git+https://git@github.com/zrqiao/power_spherical.git@290b1630c5f84e3bb0d61711046edcf6e47200d4
      - pre-commit==4.1.0
      - prettytable==3.15.1
      # - prody==2.4.1  # NOTE: we must `pip` install Prody to skip its NumPy dependency
      - propcache==0.3.0
      - proto-plus==1.26.1
      - protobuf==5.29.3
      - pyarrow==19.0.1
      - pyasn1==0.6.1
      - pyasn1-modules==0.4.1
      - pymsmt==22.0
      - pyperclip==1.9.0
      - pytest==8.3.5
      - python-dotenv==1.0.1
      - python-json-logger==3.3.0
      - pytorch-lightning==2.5.0.post0
      - git+https://github.com/facebookresearch/pytorch3d.git@3da7703c5ac10039645966deddffe8db52eab8c5
      - pytraj==2.0.6
      - requests-oauthlib==2.0.0
      - rich==13.9.4
      - rootutils==1.0.7
      - rsa==4.9
      - sander==22.0
      - seaborn==0.13.2
      - sentry-sdk==2.22.0
      - setproctitle==1.3.5
      - smmap==5.0.2
      - soupsieve==2.6
      - stevedore==5.4.1
      - tabulate==0.9.0
      - termcolor==2.5.0
      - torchmetrics==1.6.3
      - virtualenv==20.29.3
      - wandb==0.19.8
      - widgetsnbextension==3.6.10
      - yacs==0.1.8