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python311_env.yml
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name: cgexploredev11
channels:
- conda-forge
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_gnu
- astunparse=1.6.3=pyhd8ed1ab_0
- blosc=1.21.5=h0f2a231_0
- bzip2=1.0.8=h7f98852_4
- c-ares=1.20.1=hd590300_0
- c-blosc2=2.10.5=hb4ffafa_0
- ca-certificates=2023.7.22=hbcca054_0
- certifi=2023.7.22=pyhd8ed1ab_0
- cftime=1.6.2=py311h1f0f07a_2
- cuda-version=11.8=h70ddcb2_2
- cudatoolkit=11.8.0=h4ba93d1_12
- cudnn=8.8.0.121=h838ba91_3
- hdf4=4.2.15=h2a13503_7
- hdf5=1.14.2=nompi_h4f84152_100
- icu=73.2=h59595ed_0
- importlib-metadata=6.8.0=pyha770c72_0
- importlib_metadata=6.8.0=hd8ed1ab_0
- jax=0.4.16=pyhd8ed1ab_0
- jaxlib=0.4.14=cuda112py311h2c9cedd_201
- keyutils=1.6.1=h166bdaf_0
- krb5=1.21.2=h659d440_0
- ld_impl_linux-64=2.40=h41732ed_0
- libabseil=20230802.1=cxx17_h59595ed_0
- libaec=1.1.2=h59595ed_1
- libblas=3.9.0=18_linux64_openblas
- libcblas=3.9.0=18_linux64_openblas
- libcurl=8.4.0=hca28451_0
- libedit=3.1.20191231=he28a2e2_2
- libev=4.33=h516909a_1
- libexpat=2.5.0=hcb278e6_1
- libffi=3.4.2=h7f98852_5
- libgcc-ng=13.2.0=h807b86a_2
- libgfortran-ng=13.2.0=h69a702a_2
- libgfortran5=13.2.0=ha4646dd_2
- libgomp=13.2.0=h807b86a_2
- libgrpc=1.58.1=h30d5116_0
- libiconv=1.17=h166bdaf_0
- libjpeg-turbo=3.0.0=hd590300_1
- liblapack=3.9.0=18_linux64_openblas
- libllvm14=14.0.6=hcd5def8_4
- libnetcdf=4.9.2=nompi_h80fb2b6_112
- libnghttp2=1.52.0=h61bc06f_0
- libnsl=2.0.0=hd590300_1
- libopenblas=0.3.24=pthreads_h413a1c8_0
- libprotobuf=4.24.3=hf27288f_0
- libsqlite=3.43.2=h2797004_0
- libssh2=1.11.0=h0841786_0
- libstdcxx-ng=13.2.0=h7e041cc_2
- libuuid=2.38.1=h0b41bf4_0
- libxml2=2.11.5=h232c23b_1
- libzip=1.10.1=h2629f0a_3
- libzlib=1.2.13=hd590300_5
- llvmlite=0.40.1=py311ha6695c7_0
- lz4-c=1.9.4=hcb278e6_0
- lzo=2.10=h516909a_1000
- mdtraj=1.9.9=py311h90fe790_0
- ml_dtypes=0.3.1=py311h320fe9a_1
- mpiplus=v0.0.2=pyhd8ed1ab_0
- nccl=2.19.3.1=h6103f9b_0
- ncurses=6.4=hcb278e6_0
- netcdf4=1.6.4=nompi_py311he8ad708_103
- nomkl=1.0=h5ca1d4c_0
- nose=1.3.7=py_1006
- numba=0.57.1=py311h96b013e_0
- numexpr=2.8.7=py311h039bad6_103
- numpy=1.24.4=py311h64a7726_0
- ocl-icd=2.3.1=h7f98852_0
- ocl-icd-system=1.0.0=1
- openmm=8.0.0=py311h28d7ac7_3
- openmmtools=0.23.1=pyhd8ed1ab_0
- openssl=3.1.3=hd590300_0
- opt-einsum=3.3.0=hd8ed1ab_2
- opt_einsum=3.3.0=pyhc1e730c_2
- packaging=23.2=pyhd8ed1ab_0
- pandas=2.1.1=py311h320fe9a_1
- pdbfixer=1.9=pyh1a96a4e_0
- pip=23.2.1=pyhd8ed1ab_0
- py-cpuinfo=9.0.0=pyhd8ed1ab_0
- pymbar=4.0.2=h38be061_0
- pymbar-core=4.0.2=py311h1f0f07a_0
- pyparsing=3.1.1=pyhd8ed1ab_0
- pytables=3.9.1=py311h10c7f7f_0
- python=3.11.6=hab00c5b_0_cpython
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python-tzdata=2023.3=pyhd8ed1ab_0
- python_abi=3.11=4_cp311
- pytz=2023.3.post1=pyhd8ed1ab_0
- pyyaml=6.0.1=py311h459d7ec_1
- re2=2023.03.02=h8c504da_0
- readline=8.2=h8228510_1
- scipy=1.11.3=py311h64a7726_1
- setuptools=68.2.2=pyhd8ed1ab_0
- six=1.16.0=pyh6c4a22f_0
- snappy=1.1.10=h9fff704_0
- tk=8.6.13=h2797004_0
- tzdata=2023c=h71feb2d_0
- wheel=0.41.2=pyhd8ed1ab_0
- xz=5.2.6=h166bdaf_0
- yaml=0.2.5=h7f98852_2
- zipp=3.17.0=pyhd8ed1ab_0
- zlib=1.2.13=hd590300_5
- zlib-ng=2.0.7=h0b41bf4_0
- zstd=1.5.5=hfc55251_0
- pip:
- alabaster==0.7.13
- atomlite==4.3.0
- babel==2.13.0
- black==23.9.1
- build==1.0.3
- cffi==1.16.0
- cgexplore==0.1.dev418+g98ca9b1.d20231111
- charset-normalizer==3.3.0
- click==8.1.7
- contourpy==1.1.1
- coverage==7.3.2
- cryptography==41.0.4
- cycler==0.12.1
- dill==0.3.7
- dnspython==2.4.2
- docutils==0.20.1
- fonttools==4.43.1
- idna==3.4
- imagesize==1.4.1
- iniconfig==2.0.0
- jaraco-classes==3.3.0
- jeepney==0.8.0
- jinja2==3.1.2
- joblib==1.3.2
- keyring==24.2.0
- kiwisolver==1.4.5
- markdown-it-py==3.0.0
- markupsafe==2.1.3
- matplotlib==3.8.0
- mchammer==1.0.4
- mdurl==0.1.2
- moldoc==3.0.0
- more-itertools==10.1.0
- multiprocess==0.70.15
- mypy==1.6.0
- mypy-extensions==1.0.0
- networkx==3.1
- nh3==0.2.14
- pathos==0.3.1
- pathspec==0.11.2
- pillow==10.0.1
- pip-tools==7.3.0
- pkginfo==1.9.6
- platformdirs==3.11.0
- pluggy==1.3.0
- pox==0.3.3
- ppft==1.7.6.7
- pycparser==2.21
- pygments==2.16.1
- pymongo==4.5.0
- pyproject-hooks==1.0.0
- pytest==7.4.2
- pytest-benchmark==4.0.0
- pytest-cov==4.1.0
- pytest-datadir==1.5.0
- pytest-lazy-fixture==0.6.3
- rdkit==2023.3.3
- readme-renderer==42.0
- requests==2.31.0
- requests-toolbelt==1.0.0
- rfc3986==2.0.0
- rich==13.6.0
- ruff==0.0.292
- scikit-learn==1.3.1
- seaborn==0.13.0
- secretstorage==3.3.3
- snowballstemmer==2.2.0
- sphinx==7.2.6
- sphinxcontrib-applehelp==1.0.7
- sphinxcontrib-devhelp==1.0.5
- sphinxcontrib-htmlhelp==2.0.4
- sphinxcontrib-jsmath==1.0.1
- sphinxcontrib-qthelp==1.0.6
- sphinxcontrib-serializinghtml==1.1.9
- spindry==0.0.91
- stk==2023.7.28.0
- stko==2023.11.13.0
- threadpoolctl==3.2.0
- twine==4.0.2
- typing-extensions==4.8.0
- urllib3==2.0.6
- vabene==0.0.5