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full-env.yaml
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name: fb_196_ic_0318
channels:
- openeye
- conda-forge
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_gnu
- ambertools=22.5=py310hd182041_0
- amqp=5.2.0=pyhd8ed1ab_1
- anyio=3.7.1=pyhd8ed1ab_0
- archspec=0.2.2=pyhd8ed1ab_0
- argcomplete=3.2.2=pyhd8ed1ab_0
- argon2-cffi=23.1.0=pyhd8ed1ab_0
- argon2-cffi-bindings=21.2.0=py310h2372a71_4
- arpack=3.7.0=hdefa2d7_2
- arrow=1.3.0=pyhd8ed1ab_0
- asttokens=2.4.1=pyhd8ed1ab_0
- astunparse=1.6.3=pyhd8ed1ab_0
- async-lru=2.0.4=pyhd8ed1ab_0
- async-timeout=4.0.3=pyhd8ed1ab_0
- attrs=23.2.0=pyh71513ae_0
- aws-c-auth=0.7.14=h70caa3e_3
- aws-c-cal=0.6.9=h14ec70c_3
- aws-c-common=0.9.12=hd590300_0
- aws-c-compression=0.2.17=h572eabf_8
- aws-c-event-stream=0.4.1=h17cd1f3_5
- aws-c-http=0.8.0=hc6da83f_5
- aws-c-io=0.14.3=h3c8c088_1
- aws-c-mqtt=0.10.1=h0ef3971_3
- aws-c-s3=0.5.0=hb337f33_1
- aws-c-sdkutils=0.1.14=h572eabf_0
- aws-checksums=0.1.17=h572eabf_7
- aws-crt-cpp=0.26.1=h0637f07_8
- aws-sdk-cpp=1.11.242=h65f022c_0
- babel=2.14.0=pyhd8ed1ab_0
- backports.zoneinfo=0.2.1=py310hff52083_8
- basis_set_exchange=0.9.1=pyhd8ed1ab_0
- beautifulsoup4=4.12.3=pyha770c72_0
- billiard=4.2.0=py310h2372a71_0
- black=24.1.1=py310hff52083_0
- bleach=6.1.0=pyhd8ed1ab_0
- blosc=1.21.5=h0f2a231_0
- boltons=23.1.1=pyhd8ed1ab_0
- boost=1.78.0=py310hcb52e73_5
- boost-cpp=1.78.0=h2c5509c_4
- brotli=1.1.0=hd590300_1
- brotli-bin=1.1.0=hd590300_1
- brotli-python=1.1.0=py310hc6cd4ac_1
- bson=0.5.9=py_0
- bzip2=1.0.8=hd590300_5
- c-ares=1.26.0=hd590300_0
- c-blosc2=2.14.4=hb4ffafa_1
- ca-certificates=2024.2.2=hbcca054_0
- cached-property=1.5.2=hd8ed1ab_1
- cached_property=1.5.2=pyha770c72_1
- cachetools=5.3.2=pyhd8ed1ab_0
- cairo=1.18.0=h3faef2a_0
- celery=5.3.5=pyhd8ed1ab_0
- certifi=2024.2.2=pyhd8ed1ab_0
- cffi=1.16.0=py310h2fee648_0
- chardet=5.2.0=py310hff52083_1
- charset-normalizer=3.3.2=pyhd8ed1ab_0
- chemper=1.0.1=pyhd8ed1ab_0
- click=8.1.7=unix_pyh707e725_0
- click-didyoumean=0.3.0=pyhd8ed1ab_0
- click-option-group=0.5.6=pyhd8ed1ab_0
- click-plugins=1.1.1=py_0
- click-repl=0.3.0=pyhd8ed1ab_0
- cloudpickle=3.0.0=pyhd8ed1ab_0
- cmiles=0.1.6=ha770c72_2
- cmiles-base=0.1.6=pyhd8ed1ab_2
- colorama=0.4.6=pyhd8ed1ab_0
- comm=0.2.1=pyhd8ed1ab_0
- conda=23.11.0=py310hff52083_1
- conda-libmamba-solver=24.1.0=pyhd8ed1ab_0
- conda-pack=0.7.1=pyhd8ed1ab_0
- conda-package-handling=2.2.0=pyh38be061_0
- conda-package-streaming=0.9.0=pyhd8ed1ab_0
- contourpy=1.2.0=py310hd41b1e2_0
- cudatoolkit=11.8.0=h4ba93d1_13
- cycler=0.12.1=pyhd8ed1ab_0
- cython=3.0.8=py310hc6cd4ac_0
- debugpy=1.8.0=py310hc6cd4ac_1
- decorator=5.1.1=pyhd8ed1ab_0
- defusedxml=0.7.1=pyhd8ed1ab_0
- distro=1.9.0=pyhd8ed1ab_0
- entrypoints=0.4=pyhd8ed1ab_0
- exceptiongroup=1.2.0=pyhd8ed1ab_2
- executing=2.0.1=pyhd8ed1ab_0
- expat=2.5.0=hcb278e6_1
- fastapi=0.86.0=pyhd8ed1ab_0
- fftw=3.3.10=nompi_hc118613_108
- flake8=7.0.0=pyhd8ed1ab_0
- fmt=10.2.1=h00ab1b0_0
- 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_1
- fontconfig=2.14.2=h14ed4e7_0
- fonts-conda-ecosystem=1=0
- fonts-conda-forge=1=0
- fonttools=4.47.2=py310h2372a71_0
- forcebalance=1.9.6=py310hcb52e73_1
- fqdn=1.5.1=pyhd8ed1ab_0
- freetype=2.12.1=h267a509_2
- freetype-py=2.3.0=pyhd8ed1ab_0
- future=0.18.3=pyhd8ed1ab_0
- geometric=1.0=pyhd8ed1ab_1
- gettext=0.21.1=h27087fc_0
- gflags=2.2.2=he1b5a44_1004
- glog=0.6.0=h6f12383_0
- gmp=6.3.0=h59595ed_0
- greenlet=3.0.3=py310hc6cd4ac_0
- h11=0.14.0=pyhd8ed1ab_0
- h2=4.1.0=pyhd8ed1ab_0
- h5py=3.10.0=nompi_py310h65828d5_101
- hdf4=4.2.15=h2a13503_7
- hdf5=1.14.3=nompi_h4f84152_100
- hpack=4.0.0=pyh9f0ad1d_0
- httpcore=1.0.2=pyhd8ed1ab_0
- httpx=0.26.0=pyhd8ed1ab_0
- hyperframe=6.0.1=pyhd8ed1ab_0
- icu=73.2=h59595ed_0
- idna=3.6=pyhd8ed1ab_0
- importlib-metadata=7.0.1=pyha770c72_0
- importlib_metadata=7.0.1=hd8ed1ab_0
- importlib_resources=6.1.1=pyhd8ed1ab_0
- iniconfig=2.0.0=pyhd8ed1ab_0
- ipykernel=6.29.0=pyhd33586a_0
- ipython=8.21.0=pyh707e725_0
- ipywidgets=8.1.1=pyhd8ed1ab_0
- isoduration=20.11.0=pyhd8ed1ab_0
- isort=5.13.2=pyhd8ed1ab_0
- jedi=0.19.1=pyhd8ed1ab_0
- jinja2=3.1.3=pyhd8ed1ab_0
- json5=0.9.14=pyhd8ed1ab_0
- jsonpatch=1.33=pyhd8ed1ab_0
- jsonpointer=2.4=py310hff52083_3
- jsonschema=4.21.1=pyhd8ed1ab_0
- jsonschema-specifications=2023.12.1=pyhd8ed1ab_0
- jsonschema-with-format-nongpl=4.21.1=pyhd8ed1ab_0
- jupyter=1.0.0=pyhd8ed1ab_10
- jupyter-lsp=2.2.2=pyhd8ed1ab_0
- jupyter_client=8.6.0=pyhd8ed1ab_0
- jupyter_console=6.6.3=pyhd8ed1ab_0
- jupyter_core=5.7.1=py310hff52083_0
- jupyter_events=0.9.0=pyhd8ed1ab_0
- jupyter_server=2.12.5=pyhd8ed1ab_0
- jupyter_server_terminals=0.5.2=pyhd8ed1ab_0
- jupyterlab=4.1.6=pyhd8ed1ab_0
- jupyterlab_pygments=0.3.0=pyhd8ed1ab_1
- jupyterlab_server=2.25.2=pyhd8ed1ab_0
- jupyterlab_widgets=3.0.9=pyhd8ed1ab_0
- keyutils=1.6.1=h166bdaf_0
- kiwisolver=1.4.5=py310hd41b1e2_1
- kombu=5.3.3=py310hff52083_0
- krb5=1.21.2=h659d440_0
- lcms2=2.16=hb7c19ff_0
- ld_impl_linux-64=2.40=h41732ed_0
- lerc=4.0.0=h27087fc_0
- libabseil=20230802.1=cxx17_h59595ed_0
- libaec=1.1.2=h59595ed_1
- libarchive=3.7.2=h2aa1ff5_1
- libarrow=15.0.0=he2c5238_2_cpu
- libarrow-acero=15.0.0=h59595ed_2_cpu
- libarrow-dataset=15.0.0=h59595ed_2_cpu
- libarrow-flight=15.0.0=hdc44a87_2_cpu
- libarrow-flight-sql=15.0.0=hfbc7f12_2_cpu
- libarrow-gandiva=15.0.0=hacb8726_2_cpu
- libarrow-substrait=15.0.0=hfbc7f12_2_cpu
- libblas=3.9.0=21_linux64_openblas
- libbrotlicommon=1.1.0=hd590300_1
- libbrotlidec=1.1.0=hd590300_1
- libbrotlienc=1.1.0=hd590300_1
- libcblas=3.9.0=21_linux64_openblas
- libcrc32c=1.1.2=h9c3ff4c_0
- libcurl=8.5.0=hca28451_0
- libdeflate=1.19=hd590300_0
- libedit=3.1.20191231=he28a2e2_2
- libev=4.33=hd590300_2
- libevent=2.1.12=hf998b51_1
- libexpat=2.5.0=hcb278e6_1
- libffi=3.4.2=h7f98852_5
- libgcc-ng=13.2.0=h807b86a_5
- libgfortran-ng=13.2.0=h69a702a_5
- libgfortran5=13.2.0=ha4646dd_5
- libglib=2.78.3=h783c2da_0
- libgomp=13.2.0=h807b86a_5
- libgoogle-cloud=2.12.0=hef10d8f_5
- libgrpc=1.60.0=h74775cd_1
- libiconv=1.17=hd590300_2
- libjpeg-turbo=3.0.0=hd590300_1
- liblapack=3.9.0=21_linux64_openblas
- libllvm15=15.0.7=hb3ce162_4
- libmamba=1.5.6=had39da4_0
- libmambapy=1.5.6=py310h39ff949_0
- libnetcdf=4.9.2=nompi_h9612171_113
- libnghttp2=1.58.0=h47da74e_1
- libnl=3.9.0=hd590300_0
- libnsl=2.0.1=hd590300_0
- libnuma=2.0.16=h0b41bf4_1
- libopenblas=0.3.26=pthreads_h413a1c8_0
- libparquet=15.0.0=h352af49_2_cpu
- libpng=1.6.42=h2797004_0
- libprotobuf=4.25.1=hf27288f_1
- libre2-11=2023.06.02=h7a70373_0
- libsodium=1.0.18=h36c2ea0_1
- libsolv=0.7.27=hfc55251_0
- libsqlite=3.44.2=h2797004_0
- libssh2=1.11.0=h0841786_0
- libstdcxx-ng=13.2.0=h7e041cc_5
- libthrift=0.19.0=hb90f79a_1
- libtiff=4.6.0=ha9c0a0a_2
- libutf8proc=2.8.0=h166bdaf_0
- libuuid=2.38.1=h0b41bf4_0
- libwebp-base=1.3.2=hd590300_0
- libxcb=1.15=h0b41bf4_0
- libxcrypt=4.4.36=hd590300_1
- libxml2=2.12.5=h232c23b_0
- libxslt=1.1.39=h76b75d6_0
- libzip=1.10.1=h2629f0a_3
- libzlib=1.2.13=hd590300_5
- lxml=5.1.0=py310hcfd0673_0
- lz4-c=1.9.4=hcb278e6_0
- lzo=2.10=h516909a_1000
- mamba=1.5.6=py310h51d5547_0
- markdown-it-py=3.0.0=pyhd8ed1ab_0
- markupsafe=2.1.5=py310h2372a71_0
- matplotlib-base=3.8.2=py310h62c0568_0
- matplotlib-inline=0.1.6=pyhd8ed1ab_0
- mccabe=0.7.0=pyhd8ed1ab_0
- mctc-lib=0.3.1=h74f4db8_0
- mda-xdrlib=0.2.0=pyhd8ed1ab_0
- mdtraj=1.9.9=py310h523e8d7_1
- mdurl=0.1.2=pyhd8ed1ab_0
- menuinst=2.0.2=py310hff52083_0
- mistune=3.0.2=pyhd8ed1ab_0
- msgpack-python=1.0.7=py310hd41b1e2_0
- munkres=1.1.4=pyh9f0ad1d_0
- mypy_extensions=1.0.0=pyha770c72_0
- nbclient=0.8.0=pyhd8ed1ab_0
- nbconvert=7.14.2=pyhd8ed1ab_0
- nbconvert-core=7.14.2=pyhd8ed1ab_0
- nbconvert-pandoc=7.14.2=pyhd8ed1ab_0
- nbformat=5.9.2=pyhd8ed1ab_0
- ncurses=6.4=h59595ed_2
- ndcctools=7.7.3=py310he2ed3e8_0
- nest-asyncio=1.6.0=pyhd8ed1ab_0
- netcdf-fortran=4.6.1=nompi_hacb5139_103
- networkx=3.2.1=pyhd8ed1ab_0
- nglview=3.1.1=pyh15ce09e_0
- nomkl=1.0=h5ca1d4c_0
- notebook=7.1.3=pyhd8ed1ab_0
- notebook-shim=0.2.3=pyhd8ed1ab_0
- numexpr=2.9.0=py310hc2d3c2e_100
- numpy=1.26.3=py310hb13e2d6_0
- ocl-icd=2.3.1=h7f98852_0
- ocl-icd-system=1.0.0=1
- openeye-toolkits=2022.1.1=py310_0
- openff-amber-ff-ports=0.0.4=pyhca7485f_0
- openff-bespokefit=0.2.2=pyhd8ed1ab_0
- openff-forcefields=2024.01.0=pyhca7485f_0
- openff-fragmenter-base=0.2.1=pyhd8ed1ab_0
- openff-interchange=0.3.18=pyhd8ed1ab_0
- openff-interchange-base=0.3.18=pyhd8ed1ab_0
- openff-models=0.1.2=pyhca7485f_0
- openff-qcsubmit=0.5.0=pyhd8ed1ab_0
- openff-toolkit=0.14.5=pyhd8ed1ab_1
- openff-toolkit-base=0.14.5=pyhd8ed1ab_1
- openff-units=0.2.1=pyh1a96a4e_0
- openff-utilities=0.1.12=pyhd8ed1ab_0
- openjpeg=2.5.0=h488ebb8_3
- openmm=8.1.1=py310h43b6314_1
- openmmforcefields=0.12.0=pyhd8ed1ab_0
- openssl=3.2.1=hd590300_0
- orc=1.9.2=h7829240_1
- overrides=7.7.0=pyhd8ed1ab_0
- packaging=23.2=pyhd8ed1ab_0
- packmol=20.010=h86c2bf4_0
- pandas=1.4.4=py310h769672d_0
- pandoc=3.1.3=h32600fe_0
- pandocfilters=1.5.0=pyhd8ed1ab_0
- panedr=0.8.0=pyhd8ed1ab_0
- parmed=4.2.2=py310hc6cd4ac_1
- parso=0.8.3=pyhd8ed1ab_0
- pathspec=0.12.1=pyhd8ed1ab_0
- pcre2=10.42=hcad00b1_0
- perl=5.32.1=7_hd590300_perl5
- pexpect=4.9.0=pyhd8ed1ab_0
- pickleshare=0.7.5=py_1003
- pillow=10.2.0=py310h01dd4db_0
- pint=0.21=pyhd8ed1ab_0
- pip=24.0=pyhd8ed1ab_0
- pixman=0.43.2=h59595ed_0
- pkgutil-resolve-name=1.3.10=pyhd8ed1ab_1
- platformdirs=4.2.0=pyhd8ed1ab_0
- plotly=5.18.0=pyhd8ed1ab_0
- pluggy=1.4.0=pyhd8ed1ab_0
- prometheus_client=0.19.0=pyhd8ed1ab_0
- prompt-toolkit=3.0.42=pyha770c72_0
- prompt_toolkit=3.0.42=hd8ed1ab_0
- psutil=5.9.8=py310h2372a71_0
- pthread-stubs=0.4=h36c2ea0_1001
- ptyprocess=0.7.0=pyhd3deb0d_0
- pure_eval=0.2.2=pyhd8ed1ab_0
- py-cpuinfo=9.0.0=pyhd8ed1ab_0
- pyarrow=15.0.0=py310hf9e7431_2_cpu
- pybind11-abi=4=hd8ed1ab_3
- pycairo=1.25.1=py310hda9f760_0
- pycodestyle=2.11.1=pyhd8ed1ab_0
- pycosat=0.6.6=py310h2372a71_0
- pycparser=2.21=pyhd8ed1ab_0
- pydantic=1.10.13=py310h2372a71_1
- pyedr=0.8.0=pyhd8ed1ab_0
- pyflakes=3.2.0=pyhd8ed1ab_0
- pygments=2.17.2=pyhd8ed1ab_0
- pymbar=3.1.0=py310hde88566_1
- pyparsing=3.1.1=pyhd8ed1ab_0
- pysocks=1.7.1=pyha2e5f31_6
- pytables=3.9.2=py310hd76cd5d_2
- pytest=8.0.0=pyhd8ed1ab_0
- python=3.10.13=hd12c33a_1_cpython
- python-constraint=1.4.0=py_0
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python-fastjsonschema=2.19.1=pyhd8ed1ab_0
- python-json-logger=2.0.7=pyhd8ed1ab_0
- python-tzdata=2023.4=pyhd8ed1ab_0
- python_abi=3.10=4_cp310
- pytz=2024.1=pyhd8ed1ab_0
- pyyaml=6.0.1=py310h2372a71_1
- pyzmq=25.1.2=py310h795f18f_0
- qcelemental=0.27.1=pyhd8ed1ab_0
- qcengine=0.29.0=pyhd8ed1ab_0
- qcportal=0.15.8=pyhd8ed1ab_1
- qtconsole-base=5.5.1=pyha770c72_0
- qtpy=2.4.1=pyhd8ed1ab_0
- qubekit=2.1.1=pyhd8ed1ab_0
- rdkit=2023.03.3=py310h399bcf7_0
- rdma-core=50.0=hd3aeb46_1
- re2=2023.06.02=h2873b5e_0
- readline=8.2=h8228510_1
- redis-py=5.0.1=pyhd8ed1ab_0
- redis-server=7.2.4=h06160fa_0
- referencing=0.33.0=pyhd8ed1ab_0
- regex=2023.12.25=py310h2372a71_0
- reportlab=4.0.9=py310h2372a71_0
- reproc=14.2.4.post0=hd590300_1
- reproc-cpp=14.2.4.post0=h59595ed_1
- requests=2.31.0=pyhd8ed1ab_0
- rfc3339-validator=0.1.4=pyhd8ed1ab_0
- rfc3986-validator=0.1.1=pyh9f0ad1d_0
- rich=13.7.0=pyhd8ed1ab_0
- rlpycairo=0.2.0=pyhd8ed1ab_0
- rpds-py=0.17.1=py310hcb5633a_0
- ruamel.yaml=0.18.5=py310h2372a71_0
- ruamel.yaml.clib=0.2.7=py310h2372a71_2
- s2n=1.4.3=h06160fa_0
- scipy=1.12.0=py310hb13e2d6_2
- send2trash=1.8.2=pyh41d4057_0
- setuptools=69.0.3=pyhd8ed1ab_0
- six=1.16.0=pyh6c4a22f_0
- smirnoff99frosst=1.1.0=pyh44b312d_0
- snappy=1.1.10=h9fff704_0
- sniffio=1.3.0=pyhd8ed1ab_0
- soupsieve=2.5=pyhd8ed1ab_1
- sqlalchemy=2.0.25=py310h2372a71_0
- stack_data=0.6.2=pyhd8ed1ab_0
- starlette=0.20.4=pyhd8ed1ab_1
- tenacity=8.2.3=pyhd8ed1ab_0
- terminado=0.18.0=pyh0d859eb_0
- tinycss2=1.2.1=pyhd8ed1ab_0
- tinydb=4.8.0=pyhd8ed1ab_0
- tk=8.6.13=noxft_h4845f30_101
- tomli=2.0.1=pyhd8ed1ab_0
- tornado=6.3.3=py310h2372a71_1
- torsiondrive=1.1.0=pyhd8ed1ab_0
- tqdm=4.66.1=pyhd8ed1ab_0
- traitlets=5.14.1=pyhd8ed1ab_0
- truststore=0.8.0=pyhd8ed1ab_0
- types-python-dateutil=2.8.19.20240106=pyhd8ed1ab_0
- typing-extensions=4.9.0=hd8ed1ab_0
- typing_extensions=4.9.0=pyha770c72_0
- typing_utils=0.1.0=pyhd8ed1ab_0
- tzdata=2024a=h0c530f3_0
- ucx=1.15.0=h75e419f_3
- unicodedata2=15.1.0=py310h2372a71_0
- unidecode=1.3.8=pyhd8ed1ab_0
- uri-template=1.3.0=pyhd8ed1ab_0
- urllib3=2.2.0=pyhd8ed1ab_0
- uvicorn=0.27.0.post1=py310hff52083_0
- validators=0.22.0=pyhd8ed1ab_0
- vine=5.1.0=pyhd8ed1ab_0
- wcwidth=0.2.13=pyhd8ed1ab_0
- webcolors=1.13=pyhd8ed1ab_0
- webencodings=0.5.1=pyhd8ed1ab_2
- websocket-client=1.7.0=pyhd8ed1ab_0
- wheel=0.42.0=pyhd8ed1ab_0
- widgetsnbextension=4.0.9=pyhd8ed1ab_0
- xmltodict=0.13.0=pyhd8ed1ab_0
- xorg-kbproto=1.0.7=h7f98852_1002
- xorg-libice=1.1.1=hd590300_0
- xorg-libsm=1.2.4=h7391055_0
- xorg-libx11=1.8.7=h8ee46fc_0
- xorg-libxau=1.0.11=hd590300_0
- xorg-libxdmcp=1.1.3=h7f98852_0
- xorg-libxext=1.3.4=h0b41bf4_2
- xorg-libxrender=0.9.11=hd590300_0
- xorg-libxt=1.3.0=hd590300_1
- xorg-renderproto=0.11.1=h7f98852_1002
- xorg-xextproto=7.3.0=h0b41bf4_1003
- xorg-xproto=7.0.31=h7f98852_1007
- xtb=6.5.1=h03160e7_1
- xtb-python=22.1=py310h1fa729e_0
- xz=5.2.6=h166bdaf_0
- yaml=0.2.5=h7f98852_2
- yaml-cpp=0.8.0=h59595ed_0
- zeromq=4.3.5=h59595ed_0
- zipp=3.17.0=pyhd8ed1ab_0
- zlib=1.2.13=hd590300_5
- zlib-ng=2.0.7=h0b41bf4_0
- zstandard=0.22.0=py310h1275a96_0
- zstd=1.5.5=hfc55251_0
- pip:
- amberlite==22.0
- amberutils==21.0
- mmpbsa-py==16.0
- packmol-memgen==1.2.3rc0
- pdb4amber==22.0
- pytraj==2.0.6
- sander==22.0
prefix: /data/homezvol3/lilyw7/miniforge3/envs/fb_196_ic_0318