environment.yml

name: MDA
channels:
  - conda-forge
  - defaults
dependencies:
  - _libgcc_mutex=0.1
  - _openmp_mutex=4.5
  - _sysroot_linux-64_curr_repodata_hack=3
  - alsa-lib=1.2.13
  - asttokens=2.0.5
  - attr=2.5.1
  - blas=1.0
  - blosc=1.21.6
  - bottleneck=1.3.7
  - brotli=1.0.9
  - brotli-bin=1.0.9
  - bzip2=1.0.8
  - c-ares=1.34.3
  - ca-certificates=2024.12.14
  - cairo=1.18.0
  - comm=0.2.1
  - cudatoolkit=11.8.0
  - dbus=1.13.6
  - debugpy=1.6.7
  - decorator=5.1.1
  - et_xmlfile=2.0.0
  - executing=0.8.3
  - expat=2.6.3
  - font-ttf-dejavu-sans-mono=2.37
  - font-ttf-inconsolata=3.000
  - font-ttf-source-code-pro=2.038
  - font-ttf-ubuntu=0.83
  - fontconfig=2.15.0
  - fonts-conda-ecosystem=1
  - fonts-conda-forge=1
  - fpdf=1.7.2
  - freetype=2.12.1
  - gettext=0.22.5
  - gettext-tools=0.22.5
  - gflags=2.2.2
  - glew=2.1.0
  - glib=2.82.2
  - glib-tools=2.82.2
  - glm=0.9.9.8
  - graphite2=1.3.13
  - gst-plugins-base=1.24.4
  - gstreamer=1.24.4
  - harfbuzz=8.5.0
  - hdf4=4.2.15
  - hdf5=1.14.4
  - icu=73.2
  - importlib-metadata=8.5.0
  - importlib_metadata=8.5.0
  - ipykernel=6.29.5
  - ipython=8.27.0
  - jax=0.4.27
  - jaxlib=0.4.23
  - jedi=0.19.1
  - joblib=1.4.2
  - jupyter_client=8.6.0
  - jupyter_core=5.7.2
  - kernel-headers_linux-64=3.10.0
  - keyutils=1.6.1
  - krb5=1.21.3
  - lame=3.100
  - lcms2=2.16
  - ld_impl_linux-64=2.40
  - lerc=4.0.0
  - libaec=1.1.3
  - libasprintf=0.22.5
  - libasprintf-devel=0.22.5
  - libblas=3.9.0
  - libbrotlicommon=1.0.9
  - libbrotlidec=1.0.9
  - libbrotlienc=1.0.9
  - libcap=2.69
  - libclang-cpp15=15.0.7
  - libclang13=19.1.2
  - libcups=2.3.3
  - libcurl=8.10.1
  - libdeflate=1.20
  - libedit=3.1.20191231
  - libev=4.33
  - libevent=2.1.12
  - libexpat=2.6.3
  - libfaiss=1.8.0
  - libffi=3.4.4
  - libflac=1.4.3
  - libgcc=14.2.0
  - libgcc-ng=14.2.0
  - libgcrypt=1.11.0
  - libgettextpo=0.22.5
  - libgettextpo-devel=0.22.5
  - libgfortran=14.2.0
  - libgfortran-ng=14.2.0
  - libgfortran5=14.2.0
  - libglib=2.82.2
  - libglu=9.0.0
  - libgomp=14.2.0
  - libgpg-error=1.51
  - libiconv=1.17
  - libjpeg-turbo=3.0.0
  - liblapack=3.9.0
  - libllvm15=15.0.7
  - libllvm19=19.1.2
  - libnetcdf=4.9.2
  - libnghttp2=1.64.0
  - libnsl=2.0.1
  - libogg=1.3.5
  - libopus=1.3.1
  - libpng=1.6.44
  - libpq=16.6
  - libsndfile=1.2.2
  - libsodium=1.0.18
  - libsqlite=3.47.0
  - libssh2=1.11.1
  - libstdcxx=14.2.0
  - libstdcxx-ng=14.2.0
  - libsystemd0=256.7
  - libtiff=4.6.0
  - libuuid=2.38.1
  - libvorbis=1.3.7
  - libwebp-base=1.3.2
  - libxcb=1.15
  - libxcrypt=4.4.36
  - libxkbcommon=1.7.0
  - libxml2=2.12.7
  - libzip=1.11.2
  - libzlib=1.3.1
  - llvm-openmp=19.1.2
  - lz4-c=1.9.4
  - matplotlib-base=3.9.2
  - matplotlib-inline=0.1.6
  - mkl=2023.2.0
  - mkl-service=2.4.0
  - mkl_fft=1.3.10
  - mkl_random=1.2.7
  - ml_dtypes=0.4.0
  - mpg123=1.32.9
  - mysql-common=8.3.0
  - mysql-libs=8.3.0
  - ncurses=6.5
  - nest-asyncio=1.6.0
  - nspr=4.36
  - nss=3.107
  - numexpr=2.8.7
  - numpy=1.26.4
  - numpy-base=1.26.4
  - ocl-icd=2.3.2
  - ocl-icd-system=1.0.0
  - opencl-headers=2024.10.24
  - openjpeg=2.5.2
  - openmm=8.2.0
  - openpyxl=3.1.5
  - openssl=3.4.0
  - opt-einsum=3.4.0
  - opt_einsum=3.4.0
  - packaging=24.1
  - parso=0.8.3
  - pcre2=10.44
  - pdbfixer=1.10
  - pexpect=4.8.0
  - pillow=10.2.0
  - pip=24.2
  - pixman=0.43.2
  - plotly=5.24.1
  - ply=3.11
  - pmw=2.0.1
  - prettytable=3.12.0
  - prompt-toolkit=3.0.43
  - prompt_toolkit=3.0.43
  - psutil=5.9.0
  - ptyprocess=0.7.0
  - pulseaudio-client=17.0
  - pure_eval=0.2.2
  - pybind11-abi=5
  - pygments=2.15.1
  - pymol-open-source=3.0.0
  - pyqt=5.15.9
  - pyqt5-sip=12.12.2
  - python=3.12.7
  - python-dateutil=2.9.0post0
  - python-tzdata=2023.3
  - python_abi=3.12
  - pyzmq=25.1.2
  - qt-main=5.15.8
  - readline=8.2
  - scikit-learn=1.5.1
  - seaborn=0.13.2
  - setuptools=75.1.0
  - sip=6.7.12
  - six=1.16.0
  - snappy=1.2.1
  - sqlite=3.47.0
  - stack_data=0.2.0
  - sysroot_linux-64=2.17
  - tabulate=0.9.0
  - tbb=2021.8.0
  - tenacity=9.0.0
  - threadpoolctl=3.5.0
  - tk=8.6.13
  - toml=0.10.2
  - tomli=2.1.0
  - tornado=6.4.1
  - traitlets=5.14.3
  - tsnecuda=3.0.2
  - unicodedata2=15.1.0
  - wcwidth=0.2.5
  - wheel=0.44.0
  - xcb-util=0.4.0
  - xcb-util-image=0.4.0
  - xcb-util-keysyms=0.4.0
  - xcb-util-renderutil=0.3.9
  - xcb-util-wm=0.4.1
  - xkeyboard-config=2.42
  - xorg-kbproto=1.0.7
  - xorg-libice=1.1.1
  - xorg-libsm=1.2.4
  - xorg-libx11=1.8.9
  - xorg-libxau=1.0.11
  - xorg-libxext=1.3.4
  - xorg-libxrender=0.9.11
  - xorg-renderproto=0.11.1
  - xorg-xextproto=7.3.0
  - xorg-xf86vidmodeproto=2.3.1
  - xorg-xproto=7.0.31
  - xz=5.4.6
  - zeromq=4.3.5
  - zipp=3.20.2
  - zlib=1.3.1
  - zstd=1.5.6
  - pip:
      - absl-py==2.1.0
      - adjusttext==1.3.0
      - anyio==4.6.2.post1
      - argon2-cffi==23.1.0
      - argon2-cffi-bindings==21.2.0
      - arrow==1.3.0
      - astunparse==1.6.3
      - async-lru==2.0.4
      - attrs==24.2.0
      - babel==2.16.0
      - beautifulsoup4==4.12.3
      - bio==1.7.1
      - biopython==1.84
      - biothings-client==0.3.1
      - bleach==6.2.0
      - certifi==2024.8.30
      - cffi==1.17.1
      - charset-normalizer==3.4.0
      - contourpy==1.3.0
      - cycler==0.12.1
      - defusedxml==0.7.1
      - fasteners==0.19
      - fastjsonschema==2.20.0
      - flatbuffers==24.3.25
      - fonttools==4.54.1
      - fqdn==1.5.1
      - gast==0.6.0
      - google-pasta==0.2.0
      - gprofiler-official==1.0.0
      - griddataformats==1.0.2
      - grpcio==1.68.0
      - h11==0.14.0
      - h5py==3.12.1
      - httpcore==1.0.7
      - httpx==0.27.2
      - idna==3.10
      - isoduration==20.11.0
      - jinja2==3.1.4
      - json5==0.9.28
      - jsonpointer==3.0.0
      - jsonschema==4.23.0
      - jsonschema-specifications==2024.10.1
      - jupyter-events==0.10.0
      - jupyter-lsp==2.2.5
      - jupyter-server==2.14.2
      - jupyter-server-terminals==0.5.3
      - jupyterlab==4.2.6
      - jupyterlab-pygments==0.3.0
      - jupyterlab-server==2.27.3
      - keras==3.6.0
      - kiwisolver==1.4.7
      - libclang==18.1.1
      - markdown==3.7
      - markdown-it-py==3.0.0
      - markupsafe==3.0.2
      - mda-xdrlib==0.2.0
      - mdanalysis==2.7.0
      - mdtraj==1.10.0
      - mdurl==0.1.2
      - mistune==3.0.2
      - mmtf-python==1.1.3
      - mrcfile==1.5.3
      - msgpack==1.1.0
      - mygene==3.2.2
      - namex==0.0.8
      - nbclient==0.10.0
      - nbconvert==7.16.4
      - nbformat==5.10.4
      - notebook==7.2.2
      - notebook-shim==0.2.4
      - optree==0.13.1
      - overrides==7.7.0
      - pandas==2.2.3
      - pandocfilters==1.5.1
      - platformdirs==4.3.6
      - pooch==1.8.2
      - prometheus-client==0.21.0
      - protobuf==5.28.3
      - pycparser==2.22
      - pymol==3.1.0a0
      - pynmrstar==3.3.4
      - pyparsing==3.1.4
      - python-json-logger==2.0.7
      - pytz==2024.2
      - pyyaml==6.0.2
      - referencing==0.35.1
      - requests==2.32.3
      - rfc3339-validator==0.1.4
      - rfc3986-validator==0.1.1
      - rich==13.9.4
      - rpds-py==0.21.0
      - scipy==1.14.1
      - send2trash==1.8.3
      - sniffio==1.3.1
      - soupsieve==2.6
      - tensorboard==2.18.0
      - tensorboard-data-server==0.7.2
      - tensorflow==2.18.0
      - termcolor==2.5.0
      - terminado==0.18.1
      - tinycss2==1.4.0
      - tqdm==4.66.5
      - types-python-dateutil==2.9.0.20241003
      - typing-extensions==4.12.2
      - tzdata==2024.2
      - uri-template==1.3.0
      - urllib3==2.2.3
      - webcolors==24.11.1
      - webencodings==0.5.1
      - websocket-client==1.8.0
      - werkzeug==3.1.3
      - wrapt==1.16.0