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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,25 +1,306 @@ | ||
| name: tani_env | ||
| channels: | ||
| - anaconda | ||
| - defaults | ||
| - conda-forge | ||
| - pytorch | ||
| - anaconda | ||
| - conda-forge | ||
| dependencies: | ||
| - conda-forge::cclib >=1.7.0 | ||
| - graphviz | ||
| - matplotlib >=1.5 | ||
| - networkx | ||
| - conda-forge::numpy >=1.24 | ||
| - pandas | ||
| - python >=3.10 | ||
| - pyyaml | ||
| - scikit-learn | ||
| - scipy | ||
| - anaconda::paramiko >=2.6.0 | ||
| - conda-forge::py3dmol >= 0.8.0 | ||
| - conda-forge::ase >=3.15.0 | ||
| - conda-forge::torchani | ||
| - pytorch::pytorch | ||
| - pytorch::torchvision | ||
| - pytorch::torchaudio | ||
| - pytorch::cpuonly | ||
| - _libgcc_mutex=0.1 | ||
| - _openmp_mutex=4.5 | ||
| - aiofiles=22.1.0 | ||
| - aiosqlite=0.18.0 | ||
| - alsa-lib=1.2.3.2 | ||
| - anyio=3.6.2 | ||
| - aom=3.5.0 | ||
| - argon2-cffi=21.3.0 | ||
| - argon2-cffi-bindings=21.2.0 | ||
| - ase=3.22.1 | ||
| - asttokens=2.2.1 | ||
| - atk-1.0=2.38.0 | ||
| - attrs=22.2.0 | ||
| - babel=2.12.1 | ||
| - backcall=0.2.0 | ||
| - backports=1.0 | ||
| - backports.functools_lru_cache=1.6.4 | ||
| - bcrypt=3.2.2 | ||
| - beautifulsoup4=4.11.2 | ||
| - biopython=1.81 | ||
| - blas=2.116 | ||
| - blas-devel=3.9.0 | ||
| - bleach=6.0.0 | ||
| - bottleneck=1.3.7 | ||
| - brotli=1.0.9 | ||
| - brotli-bin=1.0.9 | ||
| - brotlipy=0.7.0 | ||
| - bzip2=1.0.8 | ||
| - ca-certificates=2022.12.7 | ||
| - cairo=1.16.0 | ||
| - cclib=1.7.2 | ||
| - certifi=2022.12.7 | ||
| - cffi=1.15.1 | ||
| - charset-normalizer=2.1.1 | ||
| - click=8.1.3 | ||
| - comm=0.1.2 | ||
| - contourpy=1.0.7 | ||
| - cpuonly=2.0 | ||
| - cryptography=39.0.0 | ||
| - cycler=0.11.0 | ||
| - dbus=1.13.6 | ||
| - debugpy=1.6.6 | ||
| - decorator=5.1.1 | ||
| - defusedxml=0.7.1 | ||
| - entrypoints=0.4 | ||
| - executing=1.2.0 | ||
| - expat=2.5.0 | ||
| - ffmpeg=5.1.2 | ||
| - flask=2.2.3 | ||
| - flit-core=3.8.0 | ||
| - 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=2.14.2 | ||
| - fonts-conda-ecosystem=1 | ||
| - fonts-conda-forge=1 | ||
| - fonttools=4.39.0 | ||
| - freetype=2.12.1 | ||
| - fribidi=1.0.10 | ||
| - gdk-pixbuf=2.42.10 | ||
| - gettext=0.21.1 | ||
| - glib=2.74.1 | ||
| - glib-tools=2.74.1 | ||
| - gmp=6.2.1 | ||
| - gnutls=3.7.8 | ||
| - graphite2=1.3.13 | ||
| - graphviz=4.0.0 | ||
| - gst-plugins-base=1.20.2 | ||
| - gstreamer=1.20.3 | ||
| - gtk2=2.24.33 | ||
| - gts=0.7.6 | ||
| - harfbuzz=4.2.0 | ||
| - icu=69.1 | ||
| - idna=3.4 | ||
| - importlib-metadata=6.0.0 | ||
| - importlib_metadata=6.0.0 | ||
| - importlib_resources=5.12.0 | ||
| - ipykernel=6.21.3 | ||
| - ipython=8.11.0 | ||
| - ipython_genutils=0.2.0 | ||
| - ipywidgets=8.0.4 | ||
| - itsdangerous=2.1.2 | ||
| - jedi=0.18.2 | ||
| - jinja2=3.1.2 | ||
| - joblib=1.2.0 | ||
| - jpeg=9e | ||
| - json5=0.9.5 | ||
| - jsonschema=4.17.3 | ||
| - jupyter=1.0.0 | ||
| - jupyter_client=8.0.3 | ||
| - jupyter_console=6.6.3 | ||
| - jupyter_core=5.2.0 | ||
| - jupyter_events=0.6.3 | ||
| - jupyter_server=2.4.0 | ||
| - jupyter_server_fileid=0.8.0 | ||
| - jupyter_server_terminals=0.4.4 | ||
| - jupyter_server_ydoc=0.6.1 | ||
| - jupyter_ydoc=0.2.2 | ||
| - jupyterlab=3.6.1 | ||
| - jupyterlab_pygments=0.2.2 | ||
| - jupyterlab_server=2.20.0 | ||
| - jupyterlab_widgets=3.0.5 | ||
| - keyutils=1.6.1 | ||
| - kiwisolver=1.4.4 | ||
| - krb5=1.20.1 | ||
| - lame=3.100 | ||
| - lark-parser=0.12.0 | ||
| - lcms2=2.15 | ||
| - ld_impl_linux-64=2.40 | ||
| - lerc=4.0.0 | ||
| - libblas=3.9.0 | ||
| - libbrotlicommon=1.0.9 | ||
| - libbrotlidec=1.0.9 | ||
| - libbrotlienc=1.0.9 | ||
| - libcblas=3.9.0 | ||
| - libclang=13.0.1 | ||
| - libdeflate=1.17 | ||
| - libdrm=2.4.114 | ||
| - libedit=3.1.20191231 | ||
| - libevent=2.1.10 | ||
| - libffi=3.4.2 | ||
| - libgcc-ng=12.2.0 | ||
| - libgd=2.3.3 | ||
| - libgfortran-ng=12.2.0 | ||
| - libgfortran5=12.2.0 | ||
| - libglib=2.74.1 | ||
| - libhwloc=2.8.0 | ||
| - libiconv=1.17 | ||
| - libidn2=2.3.4 | ||
| - liblapack=3.9.0 | ||
| - liblapacke=3.9.0 | ||
| - libllvm13=13.0.1 | ||
| - libnsl=2.0.0 | ||
| - libogg=1.3.4 | ||
| - libopus=1.3.1 | ||
| - libpciaccess=0.17 | ||
| - libpng=1.6.39 | ||
| - libpq=14.5 | ||
| - librsvg=2.54.4 | ||
| - libsodium=1.0.18 | ||
| - libsqlite=3.40.0 | ||
| - libstdcxx-ng=12.2.0 | ||
| - libtasn1=4.19.0 | ||
| - libtiff=4.5.0 | ||
| - libtool=2.4.7 | ||
| - libunistring=0.9.10 | ||
| - libuuid=2.32.1 | ||
| - libva=2.17.0 | ||
| - libvorbis=1.3.7 | ||
| - libvpx=1.11.0 | ||
| - libwebp-base=1.3.0 | ||
| - libxcb=1.13 | ||
| - libxkbcommon=1.0.3 | ||
| - libxml2=2.9.14 | ||
| - libzlib=1.2.13 | ||
| - llvm-openmp=15.0.7 | ||
| - markupsafe=2.1.2 | ||
| - matplotlib=3.7.1 | ||
| - matplotlib-base=3.7.1 | ||
| - matplotlib-inline=0.1.6 | ||
| - mistune=2.0.5 | ||
| - mkl=2022.1.0 | ||
| - mkl-devel=2022.1.0 | ||
| - mkl-include=2022.1.0 | ||
| - munkres=1.1.4 | ||
| - mysql-common=8.0.32 | ||
| - mysql-libs=8.0.32 | ||
| - nbclassic=0.5.3 | ||
| - nbclient=0.7.2 | ||
| - nbconvert=7.2.9 | ||
| - nbconvert-core=7.2.9 | ||
| - nbconvert-pandoc=7.2.9 | ||
| - nbformat=5.7.3 | ||
| - ncurses=6.3 | ||
| - nest-asyncio=1.5.6 | ||
| - nettle=3.8.1 | ||
| - networkx=3.0 | ||
| - nomkl=2.0 | ||
| - notebook=6.5.3 | ||
| - notebook-shim=0.2.2 | ||
| - nspr=4.35 | ||
| - nss=3.82 | ||
| - numexpr=2.8.3 | ||
| - numpy=1.24.2 | ||
| - openh264=2.3.1 | ||
| - openjpeg=2.5.0 | ||
| - openssl=1.1.1t | ||
| - p11-kit=0.24.1 | ||
| - packaging=23.0 | ||
| - pandas=1.5.3 | ||
| - pandoc=2.19.2 | ||
| - pandocfilters=1.5.0 | ||
| - pango=1.50.7 | ||
| - paramiko=3.0.0 | ||
| - parso=0.8.3 | ||
| - pcre2=10.40 | ||
| - periodictable=1.5.2 | ||
| - pexpect=4.8.0 | ||
| - pickleshare=0.7.5 | ||
| - pillow=9.4.0 | ||
| - pip=23.0.1 | ||
| - pixman=0.40.0 | ||
| - pkgutil-resolve-name=1.3.10 | ||
| - platformdirs=3.1.1 | ||
| - pooch=1.7.0 | ||
| - prometheus_client=0.16.0 | ||
| - prompt-toolkit=3.0.38 | ||
| - prompt_toolkit=3.0.38 | ||
| - psutil=5.9.4 | ||
| - pthread-stubs=0.4 | ||
| - ptyprocess=0.7.0 | ||
| - pure_eval=0.2.2 | ||
| - py3dmol=2.0.1.post1 | ||
| - pycparser=2.21 | ||
| - pygments=2.14.0 | ||
| - pynacl=1.5.0 | ||
| - pyopenssl=23.0.0 | ||
| - pyparsing=3.0.9 | ||
| - pyqt=5.12.3 | ||
| - pyqt-impl=5.12.3 | ||
| - pyqt5-sip=4.19.18 | ||
| - pyqtchart=5.12 | ||
| - pyqtwebengine=5.12.1 | ||
| - pyrsistent=0.19.3 | ||
| - pysocks=1.7.1 | ||
| - python=3.10.8 | ||
| - python-dateutil=2.8.2 | ||
| - python-fastjsonschema=2.16.3 | ||
| - python-json-logger=2.0.7 | ||
| - python_abi=3.10 | ||
| - pytorch=1.13.1 | ||
| - pytorch-mutex=1.0 | ||
| - pytz=2022.7.1 | ||
| - pyyaml=6.0 | ||
| - pyzmq=25.0.0 | ||
| - qt=5.12.9 | ||
| - qtconsole=5.4.1 | ||
| - qtconsole-base=5.4.1 | ||
| - qtpy=2.3.0 | ||
| - readline=8.1.2 | ||
| - requests=2.28.2 | ||
| - rfc3339-validator=0.1.4 | ||
| - rfc3986-validator=0.1.1 | ||
| - scikit-learn=1.2.2 | ||
| - scipy=1.10.1 | ||
| - send2trash=1.8.0 | ||
| - setuptools=67.6.0 | ||
| - six=1.16.0 | ||
| - sniffio=1.3.0 | ||
| - soupsieve=2.3.2.post1 | ||
| - sqlite=3.40.0 | ||
| - stack_data=0.6.2 | ||
| - svt-av1=1.3.0 | ||
| - tbb=2021.7.0 | ||
| - terminado=0.17.1 | ||
| - threadpoolctl=3.1.0 | ||
| - tinycss2=1.2.1 | ||
| - tk=8.6.12 | ||
| - tomli=2.0.1 | ||
| - torchani=2.2 | ||
| - torchaudio=0.13.1 | ||
| - torchvision=0.14.1 | ||
| - tornado=6.2 | ||
| - traitlets=5.9.0 | ||
| - typing-extensions=4.5.0 | ||
| - typing_extensions=4.5.0 | ||
| - tzdata=2022g | ||
| - unicodedata2=15.0.0 | ||
| - urllib3=1.26.15 | ||
| - wcwidth=0.2.6 | ||
| - webencodings=0.5.1 | ||
| - websocket-client=1.5.1 | ||
| - werkzeug=2.2.3 | ||
| - wheel=0.40.0 | ||
| - widgetsnbextension=4.0.5 | ||
| - x264=1!164.3095 | ||
| - x265=3.5 | ||
| - xorg-fixesproto=5.0 | ||
| - xorg-kbproto=1.0.7 | ||
| - xorg-libice=1.0.10 | ||
| - xorg-libsm=1.2.3 | ||
| - xorg-libx11=1.8.4 | ||
| - xorg-libxau=1.0.9 | ||
| - xorg-libxdmcp=1.1.3 | ||
| - xorg-libxext=1.3.4 | ||
| - xorg-libxfixes=5.0.3 | ||
| - xorg-libxrender=0.9.10 | ||
| - xorg-renderproto=0.11.1 | ||
| - xorg-xextproto=7.3.0 | ||
| - xorg-xproto=7.0.31 | ||
| - xz=5.2.6 | ||
| - y-py=0.5.9 | ||
| - yaml=0.2.5 | ||
| - ypy-websocket=0.8.2 | ||
| - zeromq=4.3.4 | ||
| - zipp=3.15.0 | ||
| - zlib=1.2.13 | ||
| - zstd=1.5.2 |