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environment.yml
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name: tm_off
channels:
- openeye
- conda-forge
- nodefaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_kmp_llvm
- absl-py=2.1.0=pyhd8ed1ab_0
- aiohttp=3.9.5=py311h459d7ec_0
- aiosignal=1.3.1=pyhd8ed1ab_0
- ambertools=23.6=cuda_None_nompi_py311h4a53416_105
- anyio=4.4.0=pyhd8ed1ab_0
- argon2-cffi=23.1.0=pyhd8ed1ab_0
- argon2-cffi-bindings=21.2.0=py311h459d7ec_4
- arpack=3.9.1=nompi_h77f6705_101
- 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
- attrs=23.2.0=pyh71513ae_0
- aws-c-auth=0.7.11=h0b4cabd_1
- 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=h97bb272_2
- aws-c-http=0.8.0=h9129f04_2
- aws-c-io=0.14.0=hf8f278a_1
- aws-c-mqtt=0.10.1=h2b97f5f_0
- aws-c-s3=0.4.9=hca09fc5_0
- aws-c-sdkutils=0.1.13=h572eabf_1
- aws-checksums=0.1.17=h572eabf_7
- aws-crt-cpp=0.26.0=h04327c0_8
- aws-sdk-cpp=1.11.210=hba3e011_10
- babel=2.14.0=pyhd8ed1ab_0
- beautifulsoup4=4.12.3=pyha770c72_0
- bleach=6.1.0=pyhd8ed1ab_0
- blinker=1.8.2=pyhd8ed1ab_0
- blosc=1.21.5=h0f2a231_0
- brotli=1.1.0=hd590300_1
- brotli-bin=1.1.0=hd590300_1
- brotli-python=1.1.0=py311hb755f60_1
- bson=0.5.9=py_0
- bzip2=1.0.8=h4bc722e_7
- c-ares=1.32.3=h4bc722e_0
- c-blosc2=2.15.0=h6d6b9e4_1
- ca-certificates=2024.8.30=hbcca054_0
- cached-property=1.5.2=hd8ed1ab_1
- cached_property=1.5.2=pyha770c72_1
- cachetools=5.4.0=pyhd8ed1ab_0
- cairo=1.18.0=hbb29018_2
- certifi=2024.8.30=pyhd8ed1ab_0
- cffi=1.16.0=py311hb3a22ac_0
- chardet=5.2.0=py311h38be061_1
- charset-normalizer=3.3.2=pyhd8ed1ab_0
- click=8.1.7=unix_pyh707e725_0
- cmake=3.30.1=hf8c4bd3_0
- colorama=0.4.6=pyhd8ed1ab_0
- comm=0.2.2=pyhd8ed1ab_0
- contourpy=1.2.1=py311h9547e67_0
- cryptography=42.0.8=py311h4a61cc7_0
- cudatoolkit=11.8.0=h4ba93d1_13
- cycler=0.12.1=pyhd8ed1ab_0
- debugpy=1.8.2=py311h4332511_0
- decorator=5.1.1=pyhd8ed1ab_0
- defusedxml=0.7.1=pyhd8ed1ab_0
- dgl=1.1.2=py311hf3abf55_2
- entrypoints=0.4=pyhd8ed1ab_0
- espaloma=0.3.2=pyhd8ed1ab_0
- exceptiongroup=1.2.2=pyhd8ed1ab_0
- executing=2.0.1=pyhd8ed1ab_0
- expat=2.6.2=h59595ed_0
- fftw=3.3.10=nompi_hf1063bd_110
- filelock=3.15.4=pyhd8ed1ab_0
- flatbuffers=23.5.26=h59595ed_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_2
- fontconfig=2.14.2=h14ed4e7_0
- fonts-conda-ecosystem=1=0
- fonts-conda-forge=1=0
- fonttools=4.53.1=py311h61187de_0
- fqdn=1.5.1=pyhd8ed1ab_0
- freetype=2.12.1=h267a509_2
- freetype-py=2.3.0=pyhd8ed1ab_0
- frozenlist=1.4.1=py311h459d7ec_0
- gast=0.5.5=pyhd8ed1ab_0
- gflags=2.2.2=he1b5a44_1004
- giflib=5.2.2=hd590300_0
- glog=0.6.0=h6f12383_0
- gmp=6.3.0=hac33072_2
- gmpy2=2.1.5=py311hc4f1f91_1
- google-auth=2.32.0=pyhff2d567_0
- google-auth-oauthlib=1.2.1=pyhd8ed1ab_0
- google-pasta=0.2.0=pyh8c360ce_0
- greenlet=3.0.3=py311hb755f60_0
- grpcio=1.59.3=py311ha6695c7_0
- h11=0.14.0=pyhd8ed1ab_0
- h2=4.1.0=pyhd8ed1ab_0
- h5py=3.11.0=nompi_py311h439e445_102
- hdf4=4.2.15=h2a13503_7
- hdf5=1.14.3=nompi_hdf9ad27_105
- hpack=4.0.0=pyh9f0ad1d_0
- httpcore=1.0.5=pyhd8ed1ab_0
- httpx=0.27.0=pyhd8ed1ab_0
- hyperframe=6.0.1=pyhd8ed1ab_0
- icu=73.2=h59595ed_0
- idna=3.7=pyhd8ed1ab_0
- importlib-metadata=8.1.0=pyha770c72_0
- importlib_metadata=8.1.0=hd8ed1ab_0
- importlib_resources=6.4.0=pyhd8ed1ab_0
- iniconfig=2.0.0=pyhd8ed1ab_0
- ipykernel=6.29.5=pyh3099207_0
- ipython=8.26.0=pyh707e725_0
- ipywidgets=8.1.3=pyhd8ed1ab_0
- isoduration=20.11.0=pyhd8ed1ab_0
- jedi=0.19.1=pyhd8ed1ab_0
- jinja2=3.1.4=pyhd8ed1ab_0
- joblib=1.4.2=pyhd8ed1ab_0
- json5=0.9.25=pyhd8ed1ab_0
- jsonpointer=3.0.0=py311h38be061_0
- jsonschema=4.23.0=pyhd8ed1ab_0
- jsonschema-specifications=2023.12.1=pyhd8ed1ab_0
- jsonschema-with-format-nongpl=4.23.0=hd8ed1ab_0
- jupyter-lsp=2.2.5=pyhd8ed1ab_0
- jupyter_client=8.6.2=pyhd8ed1ab_0
- jupyter_core=5.7.2=py311h38be061_0
- jupyter_events=0.10.0=pyhd8ed1ab_0
- jupyter_server=2.14.2=pyhd8ed1ab_0
- jupyter_server_terminals=0.5.3=pyhd8ed1ab_0
- jupyterlab=4.2.4=pyhd8ed1ab_0
- jupyterlab_pygments=0.3.0=pyhd8ed1ab_1
- jupyterlab_server=2.27.3=pyhd8ed1ab_0
- jupyterlab_widgets=3.0.11=pyhd8ed1ab_0
- keras=2.15.0=pyhd8ed1ab_0
- keyutils=1.6.1=h166bdaf_0
- kiwisolver=1.4.5=py311h9547e67_1
- krb5=1.21.3=h659f571_0
- lcms2=2.16=hb7c19ff_0
- ld_impl_linux-64=2.40=hf3520f5_7
- lerc=4.0.0=h27087fc_0
- libabseil=20230802.1=cxx17_h59595ed_0
- libaec=1.1.3=h59595ed_0
- libarrow=15.0.0=h84dd17c_0_cpu
- libarrow-acero=15.0.0=h59595ed_0_cpu
- libarrow-dataset=15.0.0=h59595ed_0_cpu
- libarrow-flight=15.0.0=h120cb0d_0_cpu
- libarrow-flight-sql=15.0.0=h61ff412_0_cpu
- libarrow-gandiva=15.0.0=hacb8726_0_cpu
- libarrow-substrait=15.0.0=h61ff412_0_cpu
- libblas=3.9.0=16_linux64_mkl
- libboost=1.84.0=hba137d9_3
- libboost-python=1.84.0=py311h06317a3_4
- libbrotlicommon=1.1.0=hd590300_1
- libbrotlidec=1.1.0=hd590300_1
- libbrotlienc=1.1.0=hd590300_1
- libcblas=3.9.0=16_linux64_mkl
- libcrc32c=1.1.2=h9c3ff4c_0
- libcurl=8.9.0=hdb1bdb2_0
- libdeflate=1.20=hd590300_0
- libedit=3.1.20191231=he28a2e2_2
- libev=4.33=hd590300_2
- libevent=2.1.12=hf998b51_1
- libexpat=2.6.2=h59595ed_0
- libffi=3.4.2=h7f98852_5
- libgcc=14.2.0=h77fa898_1
- libgcc-ng=14.2.0=h69a702a_1
- libgfortran-ng=14.1.0=h69a702a_0
- libgfortran5=14.1.0=hc5f4f2c_0
- libglib=2.80.3=h8a4344b_1
- libgomp=14.2.0=h77fa898_1
- libgoogle-cloud=2.12.0=h5206363_4
- libgrpc=1.59.3=hd6c4280_0
- libhwloc=2.11.1=default_hecaa2ac_1000
- libiconv=1.17=hd590300_2
- libjpeg-turbo=3.0.0=hd590300_1
- liblapack=3.9.0=16_linux64_mkl
- liblapacke=3.9.0=16_linux64_mkl
- libllvm15=15.0.7=hb3ce162_4
- libnetcdf=4.9.2=nompi_h135f659_114
- libnghttp2=1.58.0=h47da74e_1
- libnl=3.10.0=h4bc722e_0
- libnsl=2.0.1=hd590300_0
- libparquet=15.0.0=h352af49_0_cpu
- libpng=1.6.43=h2797004_0
- libpq=16.3=ha72fbe1_0
- libprotobuf=4.24.4=hf27288f_0
- librdkit=2024.03.5=h79cfef2_1
- libre2-11=2023.09.01=h7a70373_1
- libsodium=1.0.18=h36c2ea0_1
- libsqlite=3.46.0=hde9e2c9_0
- libssh2=1.11.0=h0841786_0
- libstdcxx=14.2.0=hc0a3c3a_1
- libstdcxx-ng=14.2.0=h4852527_1
- libthrift=0.19.0=hb90f79a_1
- libtiff=4.6.0=h1dd3fc0_3
- libutf8proc=2.8.0=h166bdaf_0
- libuuid=2.38.1=h0b41bf4_0
- libuv=1.48.0=hd590300_0
- libwebp-base=1.4.0=hd590300_0
- libxcb=1.16=hd590300_0
- libxcrypt=4.4.36=hd590300_1
- libxml2=2.12.7=h4c95cb1_3
- libxslt=1.1.39=h76b75d6_0
- libzip=1.10.1=h2629f0a_3
- libzlib=1.3.1=h4ab18f5_1
- llvm-openmp=18.1.8=hf5423f3_0
- lxml=5.2.2=py311hc0a218f_0
- lz4-c=1.9.4=hcb278e6_0
- lzo=2.10=hd590300_1001
- markdown=3.6=pyhd8ed1ab_0
- markupsafe=2.1.5=py311h459d7ec_0
- matplotlib-base=3.9.1=py311hffb96ce_0
- matplotlib-inline=0.1.7=pyhd8ed1ab_0
- mda-xdrlib=0.2.0=pyhd8ed1ab_0
- mdtraj=1.10.0=py311h3f233a9_0
- metis=5.1.1=h59595ed_2
- mistune=3.0.2=pyhd8ed1ab_0
- mkl=2022.2.1=h6508926_16999
- mpc=1.3.1=hfe3b2da_0
- mpfr=4.2.1=h9458935_1
- mpmath=1.3.0=pyhd8ed1ab_0
- msgpack-python=1.0.8=py311h52f7536_0
- multidict=6.0.5=py311h459d7ec_0
- munkres=1.1.4=pyh9f0ad1d_0
- mypy=1.10.1=py311h331c9d8_0
- mypy_extensions=1.0.0=pyha770c72_0
- nbclient=0.10.0=pyhd8ed1ab_0
- nbconvert-core=7.16.4=pyhd8ed1ab_1
- nbformat=5.10.4=pyhd8ed1ab_0
- ncurses=6.5=h59595ed_0
- nest-asyncio=1.6.0=pyhd8ed1ab_0
- netcdf-fortran=4.6.1=nompi_h228c76a_104
- networkx=3.3=pyhd8ed1ab_1
- nglview=3.1.2=pyhceb8b5e_1
- notebook=7.2.1=pyhd8ed1ab_0
- notebook-shim=0.2.4=pyhd8ed1ab_0
- numexpr=2.8.7=mkl_py311hbaa3ca7_4
- numpy=1.26.4=py311h64a7726_0
- oauthlib=3.2.2=pyhd8ed1ab_0
- ocl-icd=2.3.2=hd590300_1
- ocl-icd-system=1.0.0=1
- openeye-toolkits=2024.1.1=py311_0
- openff-amber-ff-ports=0.0.4=pyhca7485f_0
- openff-forcefields=2024.07.0=pyhff2d567_0
- openff-interchange=0.3.18=pyhd8ed1ab_0
- openff-interchange-base=0.3.18=pyhd8ed1ab_0
- openff-models=0.1.2=pyhca7485f_0
- openff-toolkit=0.14.5=pyhd8ed1ab_1
- openff-toolkit-base=0.14.5=pyhd8ed1ab_1
- openff-units=0.2.2=pyhca7485f_0
- openff-utilities=0.1.12=pyhd8ed1ab_0
- openjpeg=2.5.2=h488ebb8_0
- openmm=8.0.0=py311h9766050_4
- openmmforcefields=0.13.0=pyhd8ed1ab_0
- openssl=3.4.0=hb9d3cd8_0
- opt_einsum=3.3.0=pyhc1e730c_2
- orc=1.9.2=h4b38347_0
- overrides=7.7.0=pyhd8ed1ab_0
- packaging=24.1=pyhd8ed1ab_0
- pandas=2.2.2=py311h14de704_1
- pandocfilters=1.5.0=pyhd8ed1ab_0
- panedr=0.8.0=pyhd8ed1ab_0
- parmed=4.2.2=py311hb755f60_1
- parso=0.8.4=pyhd8ed1ab_0
- patsy=1.0.1=pyhff2d567_0
- pcre2=10.44=h0f59acf_0
- perl=5.32.1=7_hd590300_perl5
- pexpect=4.9.0=pyhd8ed1ab_0
- pickleshare=0.7.5=py_1003
- pillow=10.4.0=py311h82a398c_0
- pint=0.23=pyhd8ed1ab_1
- pip=24.0=pyhd8ed1ab_0
- pixman=0.43.2=h59595ed_0
- pkgutil-resolve-name=1.3.10=pyhd8ed1ab_1
- platformdirs=4.2.2=pyhd8ed1ab_0
- plotly=5.23.0=pyhd8ed1ab_0
- pluggy=1.5.0=pyhd8ed1ab_0
- prometheus_client=0.20.0=pyhd8ed1ab_0
- prompt-toolkit=3.0.47=pyha770c72_0
- protobuf=4.24.4=py311h46cbc50_0
- psutil=6.0.0=py311h331c9d8_0
- pthread-stubs=0.4=h36c2ea0_1001
- ptyprocess=0.7.0=pyhd3deb0d_0
- pure_eval=0.2.3=pyhd8ed1ab_0
- py-cpuinfo=9.0.0=pyhd8ed1ab_0
- pyarrow=15.0.0=py311h39c9aba_0_cpu
- pyasn1=0.6.0=pyhd8ed1ab_0
- pyasn1-modules=0.4.0=pyhd8ed1ab_0
- pycairo=1.26.1=py311h64ab44a_0
- pycparser=2.22=pyhd8ed1ab_0
- pydantic=1.10.16=py311h331c9d8_0
- pyedr=0.8.0=pyhd8ed1ab_0
- pygments=2.18.0=pyhd8ed1ab_0
- pyjwt=2.8.0=pyhd8ed1ab_1
- pyopenssl=24.2.1=pyhd8ed1ab_0
- pyparsing=3.1.2=pyhd8ed1ab_0
- pysocks=1.7.1=pyha2e5f31_6
- pytables=3.9.2=py311ha8f287f_3
- pytest=8.3.1=pyhd8ed1ab_0
- python=3.11.9=hb806964_0_cpython
- python-constraint=1.4.0=py_0
- python-dateutil=2.9.0=pyhd8ed1ab_0
- python-fastjsonschema=2.20.0=pyhd8ed1ab_0
- python-flatbuffers=24.3.25=pyh59ac667_0
- python-json-logger=2.0.7=pyhd8ed1ab_0
- python-tzdata=2024.1=pyhd8ed1ab_0
- python_abi=3.11=4_cp311
- pytorch=2.0.0=cpu_mkl_py311h0c8a311_104
- pytz=2024.1=pyhd8ed1ab_0
- pyu2f=0.1.5=pyhd8ed1ab_0
- pyyaml=6.0.1=py311h459d7ec_1
- pyzmq=26.0.3=py311h08a0b41_0
- qcelemental=0.28.0=pyhd8ed1ab_0
- qcportal=0.15.8=pyhd8ed1ab_0
- qhull=2020.2=h434a139_5
- rdkit=2024.03.5=py311h845bd92_1
- rdma-core=52.0=he02047a_0
- re2=2023.09.01=h7f4b329_1
- readline=8.2=h8228510_1
- referencing=0.35.1=pyhd8ed1ab_0
- reportlab=4.2.2=py311h331c9d8_0
- requests=2.32.3=pyhd8ed1ab_0
- requests-oauthlib=2.0.0=pyhd8ed1ab_0
- rfc3339-validator=0.1.4=pyhd8ed1ab_0
- rfc3986-validator=0.1.1=pyh9f0ad1d_0
- rhash=1.4.4=hd590300_0
- rlpycairo=0.2.0=pyhd8ed1ab_0
- rpds-py=0.19.0=py311hb3a8bbb_0
- rsa=4.9=pyhd8ed1ab_0
- s2n=1.4.1=h06160fa_0
- scikit-learn=1.5.2=py311h57cc02b_1
- scipy=1.14.0=py311h517d4fd_1
- seaborn=0.13.2=hd8ed1ab_2
- seaborn-base=0.13.2=pyhd8ed1ab_2
- send2trash=1.8.3=pyh0d859eb_0
- setuptools=71.0.4=pyhd8ed1ab_0
- six=1.16.0=pyh6c4a22f_0
- sleef=3.6.1=h3400bea_1
- smirnoff99frosst=1.1.0=pyh44b312d_0
- snappy=1.1.10=hdb0a2a9_1
- sniffio=1.3.1=pyhd8ed1ab_0
- soupsieve=2.5=pyhd8ed1ab_1
- sqlalchemy=2.0.31=py311h331c9d8_0
- stack_data=0.6.2=pyhd8ed1ab_0
- statsmodels=0.14.4=py311h9f3472d_0
- sympy=1.13.0=pypyh2585a3b_103
- tbb=2021.12.0=h434a139_3
- tenacity=8.5.0=pyhd8ed1ab_0
- tensorboard=2.15.2=pyhd8ed1ab_0
- tensorboard-data-server=0.7.0=py311h63ff55d_1
- tensorflow=2.15.0=cpu_py311hd3d7757_2
- tensorflow-base=2.15.0=cpu_py311h6aa969b_2
- tensorflow-estimator=2.15.0=cpu_py311ha26c8b9_2
- termcolor=2.4.0=pyhd8ed1ab_0
- terminado=0.18.1=pyh0d859eb_0
- threadpoolctl=3.5.0=pyhc1e730c_0
- tinycss2=1.3.0=pyhd8ed1ab_0
- tinydb=4.8.0=pyhd8ed1ab_0
- tk=8.6.13=noxft_h4845f30_101
- tomli=2.0.1=pyhd8ed1ab_0
- tornado=6.4.1=py311h331c9d8_0
- tqdm=4.66.4=pyhd8ed1ab_0
- traitlets=5.14.3=pyhd8ed1ab_0
- types-python-dateutil=2.9.0.20240316=pyhd8ed1ab_0
- typing-extensions=4.12.2=hd8ed1ab_0
- typing_extensions=4.12.2=pyha770c72_0
- typing_utils=0.1.0=pyhd8ed1ab_0
- tzdata=2024a=h0c530f3_0
- ucx=1.15.0=ha691c75_8
- uri-template=1.3.0=pyhd8ed1ab_0
- urllib3=2.2.2=pyhd8ed1ab_1
- validators=0.33.0=pyhd8ed1ab_0
- wcwidth=0.2.13=pyhd8ed1ab_0
- webcolors=24.6.0=pyhd8ed1ab_0
- webencodings=0.5.1=pyhd8ed1ab_2
- websocket-client=1.8.0=pyhd8ed1ab_0
- werkzeug=3.0.3=pyhd8ed1ab_0
- wheel=0.43.0=pyhd8ed1ab_1
- widgetsnbextension=4.0.11=pyhd8ed1ab_0
- wrapt=1.14.1=py311hd4cff14_1
- 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=1.8.9=hb711507_1
- 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
- xz=5.2.6=h166bdaf_0
- yaml=0.2.5=h7f98852_2
- yarl=1.9.4=py311h459d7ec_0
- zeromq=4.3.5=h75354e8_4
- zipp=3.19.2=pyhd8ed1ab_0
- zlib=1.3.1=h4ab18f5_1
- zlib-ng=2.2.1=he02047a_0
- zstandard=0.23.0=py311h5cd10c7_0
- zstd=1.5.6=ha6fb4c9_0
- pip:
- amberutils==21.0
- chex==0.1.86
- edgembar==0.2
- etils==1.9.2
- flax==0.8.5
- fsspec==2024.6.1
- jax==0.4.30
- jax-cuda12-pjrt==0.4.30
- jax-cuda12-plugin==0.4.30
- jaxlib==0.4.30
- jaxopt==0.8.3
- markdown-it-py==3.0.0
- mdurl==0.1.2
- ml-dtypes==0.4.0
- mmpbsa-py==16.0
- nvidia-cublas-cu12==12.5.3.2
- nvidia-cuda-cupti-cu12==12.5.82
- nvidia-cuda-nvcc-cu12==12.5.82
- nvidia-cuda-runtime-cu12==12.5.82
- nvidia-cudnn-cu12==9.2.1.18
- nvidia-cufft-cu12==11.2.3.61
- nvidia-cusolver-cu12==11.6.3.83
- nvidia-cusparse-cu12==12.5.1.3
- nvidia-nccl-cu12==2.22.3
- nvidia-nvjitlink-cu12==12.5.82
- optax==0.2.3
- orbax-checkpoint==0.5.22
- packmol-memgen==2024.2.9
- pdb4amber==22.0
- pymbar==3.1.0
- pymsmt==22.0
- pytraj==2.0.6
- rich==13.7.1
- sander==22.0
- tensorstore==0.1.63
- toolz==0.12.1
prefix: /home/rufad/miniconda3/envs/tm_off