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environment.yml
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environment.yml
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name: omm-beta-changed
channels:
- conda-forge/label/openmm-torch_rc
- conda-forge/label/openmm_rc
- openeye
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_kmp_llvm
- absl-py=1.3.0=pyhd8ed1ab_0
- alabaster=0.7.12=py_0
- alsa-lib=1.2.3.2=h166bdaf_0
- ambertools=22.0=py39h464e725_3
- anyio=3.6.2=pyhd8ed1ab_0
- argon2-cffi=21.3.0=pyhd8ed1ab_0
- argon2-cffi-bindings=21.2.0=py39hb9d737c_3
- arpack=3.7.0=hdefa2d7_2
- arsenic=0.2.1=py39hf3d152e_0
- ase=3.22.1=pyhd8ed1ab_1
- asttokens=2.1.0=pyhd8ed1ab_0
- astunparse=1.6.3=pyhd8ed1ab_0
- attrs=22.1.0=pyh71513ae_1
- babel=2.11.0=pyhd8ed1ab_0
- backcall=0.2.0=pyh9f0ad1d_0
- backports=1.0=py_2
- backports.functools_lru_cache=1.6.4=pyhd8ed1ab_0
- beautifulsoup4=4.11.1=pyha770c72_0
- biopython=1.80=py39hb9d737c_0
- bleach=5.0.1=pyhd8ed1ab_0
- blosc=1.21.1=h83bc5f7_3
- bokeh=2.4.3=pyhd8ed1ab_3
- boost=1.74.0=py39h5472131_5
- boost-cpp=1.74.0=h6cacc03_7
- brotli=1.0.9=h166bdaf_8
- brotli-bin=1.0.9=h166bdaf_8
- brotlipy=0.7.0=py39hb9d737c_1005
- bzip2=1.0.8=h7f98852_4
- c-ares=1.18.1=h7f98852_0
- ca-certificates=2022.9.24=ha878542_0
- cached-property=1.5.2=hd8ed1ab_1
- cached_property=1.5.2=pyha770c72_1
- cairo=1.16.0=ha12eb4b_1010
- cerberus=1.3.4=pyhd8ed1ab_0
- certifi=2022.9.24=pyhd8ed1ab_0
- cffi=1.15.1=py39he91dace_2
- cftime=1.6.2=py39h2ae25f5_1
- charset-normalizer=2.1.1=pyhd8ed1ab_0
- click=8.1.3=unix_pyhd8ed1ab_2
- cloudpickle=2.2.0=pyhd8ed1ab_0
- clusterutils=0.3.1=pyhd8ed1ab_1
- colorama=0.4.6=pyhd8ed1ab_0
- contourpy=1.0.6=py39hf939315_0
- cryptography=38.0.3=py39h3ccb8fc_0
- cudatoolkit=11.7.0=hd8887f6_10
- cudnn=8.4.1.50=hed8a83a_0
- curl=7.86.0=h2283fc2_1
- cycler=0.11.0=pyhd8ed1ab_0
- cython=0.29.32=py39h5a03fae_1
- cytoolz=0.12.0=py39hb9d737c_1
- dask=2022.10.2=pyhd8ed1ab_0
- dask-core=2022.10.2=pyhd8ed1ab_0
- dask-jobqueue=0.8.1=pyhd8ed1ab_0
- dbus=1.13.6=h5008d03_3
- debugpy=1.6.3=py39h5a03fae_1
- decorator=5.1.1=pyhd8ed1ab_0
- defusedxml=0.7.1=pyhd8ed1ab_0
- dicttoxml=1.7.4=pyhd8ed1ab_2
- distributed=2022.10.2=pyhd8ed1ab_0
- docopt=0.6.2=py_1
- docutils=0.19=py39hf3d152e_1
- entrypoints=0.4=pyhd8ed1ab_0
- exceptiongroup=1.0.1=pyhd8ed1ab_0
- executing=1.2.0=pyhd8ed1ab_0
- expat=2.5.0=h27087fc_0
- fasteners=0.17.3=pyhd8ed1ab_0
- fftw=3.3.10=nompi_hf0379b8_105
- fire=0.4.0=pyh44b312d_0
- flask=2.2.2=pyhd8ed1ab_0
- flit-core=3.8.0=pyhd8ed1ab_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=hab24e00_0
- fontconfig=2.14.1=hc2a2eb6_0
- fonts-conda-ecosystem=1=0
- fonts-conda-forge=1=0
- fonttools=4.38.0=py39hb9d737c_1
- freetype=2.12.1=hca18f0e_0
- fsspec=2022.11.0=pyhd8ed1ab_0
- gettext=0.21.1=h27087fc_0
- glib=2.74.1=h6239696_1
- glib-tools=2.74.1=h6239696_1
- greenlet=2.0.1=py39h5a03fae_0
- griddataformats=1.0.1=pyhd8ed1ab_0
- grpc-cpp=1.47.1=hc2bec63_6
- gsd=2.6.1=py39h2ae25f5_0
- gst-plugins-base=1.20.2=hcf0ee16_0
- gstreamer=1.20.3=hd4edc92_2
- h5py=3.7.0=nompi_py39h817c9c5_102
- hdf4=4.2.15=h9772cbc_5
- hdf5=1.12.2=nompi_h4df4325_100
- heapdict=1.0.1=py_0
- icu=69.1=h9c3ff4c_0
- idna=3.4=pyhd8ed1ab_0
- imagesize=1.4.1=pyhd8ed1ab_0
- importlib-metadata=5.0.0=pyha770c72_1
- importlib_metadata=5.0.0=hd8ed1ab_1
- importlib_resources=5.10.0=pyhd8ed1ab_0
- iniconfig=1.1.1=pyh9f0ad1d_0
- ipykernel=6.17.1=pyh210e3f2_0
- ipython=8.6.0=pyh41d4057_1
- ipython_genutils=0.2.0=py_1
- ipywidgets=8.0.2=pyhd8ed1ab_1
- itsdangerous=2.1.2=pyhd8ed1ab_0
- jax=0.3.24=pyhd8ed1ab_0
- jaxlib=0.3.22=cuda112py39h1e4da38_200
- jedi=0.18.1=pyhd8ed1ab_2
- jinja2=3.1.2=pyhd8ed1ab_1
- joblib=1.2.0=pyhd8ed1ab_0
- jpeg=9e=h166bdaf_2
- jsonschema=4.17.0=pyhd8ed1ab_0
- jupyter=1.0.0=py39hf3d152e_7
- jupyter_client=7.3.4=pyhd8ed1ab_0
- jupyter_console=6.4.4=pyhd8ed1ab_0
- jupyter_core=5.0.0=py39hf3d152e_0
- jupyter_server=1.23.2=pyhd8ed1ab_0
- jupyterlab_pygments=0.2.2=pyhd8ed1ab_0
- jupyterlab_widgets=3.0.3=pyhd8ed1ab_0
- keyutils=1.6.1=h166bdaf_0
- kiwisolver=1.4.4=py39hf939315_1
- krb5=1.19.3=h08a2579_0
- lark-parser=0.12.0=pyhd8ed1ab_0
- lcms2=2.14=h6ed2654_0
- ld_impl_linux-64=2.39=hc81fddc_0
- lerc=4.0.0=h27087fc_0
- libabseil=20220623.0=cxx17_h48a1fff_5
- libblas=3.9.0=16_linux64_mkl
- libbrotlicommon=1.0.9=h166bdaf_8
- libbrotlidec=1.0.9=h166bdaf_8
- libbrotlienc=1.0.9=h166bdaf_8
- libcblas=3.9.0=16_linux64_mkl
- libclang=13.0.1=default_hc23dcda_0
- libcurl=7.86.0=h2283fc2_1
- libdeflate=1.14=h166bdaf_0
- libedit=3.1.20191231=he28a2e2_2
- libev=4.33=h516909a_1
- libevent=2.1.10=h28343ad_4
- libffi=3.4.2=h7f98852_5
- libgcc-ng=12.2.0=h65d4601_19
- libgfortran-ng=12.2.0=h69a702a_19
- libgfortran5=12.2.0=h337968e_19
- libglib=2.74.1=h606061b_1
- libgomp=12.2.0=h65d4601_19
- libiconv=1.17=h166bdaf_0
- liblapack=3.9.0=16_linux64_mkl
- libllvm11=11.1.0=he0ac6c6_5
- libllvm13=13.0.1=hf817b99_2
- libnetcdf=4.8.1=nompi_h21705cb_104
- libnghttp2=1.47.0=hff17c54_1
- libnsl=2.0.0=h7f98852_0
- libogg=1.3.4=h7f98852_1
- libopenblas=0.3.21=pthreads_h78a6416_3
- libopus=1.3.1=h7f98852_1
- libpng=1.6.38=h753d276_0
- libpq=14.5=he2d8382_1
- libprotobuf=3.20.1=h6239696_4
- libsodium=1.0.18=h36c2ea0_1
- libsqlite=3.39.4=h753d276_0
- libssh2=1.10.0=hf14f497_3
- libstdcxx-ng=12.2.0=h46fd767_19
- libtiff=4.4.0=h55922b4_4
- libuuid=2.32.1=h7f98852_1000
- libvorbis=1.3.7=h9c3ff4c_0
- libwebp-base=1.2.4=h166bdaf_0
- libxcb=1.13=h7f98852_1004
- libxkbcommon=1.0.3=he3ba5ed_0
- libxml2=2.9.12=h885dcf4_1
- libxslt=1.1.33=h0ef7038_3
- libzip=1.9.2=hc929e4a_1
- libzlib=1.2.13=h166bdaf_4
- llvm-openmp=14.0.4=he0ac6c6_0
- llvmlite=0.39.1=py39h7d9a04d_1
- locket=1.0.0=pyhd8ed1ab_0
- lxml=4.8.0=py39hb9d737c_2
- lz4=4.0.2=py39h029007f_0
- lz4-c=1.9.3=h9c3ff4c_1
- lzo=2.10=h516909a_1000
- magma=2.5.4=hc72dce7_4
- markupsafe=2.1.1=py39hb9d737c_2
- matplotlib-base=3.6.2=py39hf9fd14e_0
- matplotlib-inline=0.1.6=pyhd8ed1ab_0
- mdanalysis=2.3.0=py39h4661b88_1
- mdtraj=1.9.7=py39hc79b4f4_2
- mistune=2.0.4=pyhd8ed1ab_0
- mkl=2022.1.0=h84fe81f_915
- mmtf-python=1.1.3=pyhd8ed1ab_0
- mpi=1.0=mpich
- mpi4py=3.1.4=py39h32b9844_0
- mpich=4.0.3=h846660c_100
- mpiplus=v0.0.1=pyhd8ed1ab_1003
- mrcfile=1.4.3=pyhd8ed1ab_0
- msgpack-python=1.0.4=py39hf939315_1
- munkres=1.1.4=pyh9f0ad1d_0
- mysql-common=8.0.31=h26416b9_0
- mysql-libs=8.0.31=hbc51c84_0
- nbclassic=0.4.8=pyhd8ed1ab_0
- nbclient=0.7.0=pyhd8ed1ab_0
- nbconvert=7.2.5=pyhd8ed1ab_0
- nbconvert-core=7.2.5=pyhd8ed1ab_0
- nbconvert-pandoc=7.2.5=pyhd8ed1ab_0
- nbformat=5.7.0=pyhd8ed1ab_0
- nccl=2.14.3.1=h0800d71_0
- ncurses=6.3=h27087fc_1
- nest-asyncio=1.5.6=pyhd8ed1ab_0
- netcdf-fortran=4.6.0=nompi_hc402ea5_101
- netcdf4=1.6.1=nompi_py39hfaa66c4_101
- networkx=2.8.8=pyhd8ed1ab_0
- ninja=1.11.0=h924138e_0
- nnpops=0.2=cuda112py39hcdb0232_4
- nose=1.3.7=py_1006
- notebook=6.5.2=pyha770c72_1
- notebook-shim=0.2.2=pyhd8ed1ab_0
- nspr=4.32=h9c3ff4c_1
- nss=3.78=h2350873_0
- numba=0.56.3=py39h61ddf18_0
- numexpr=2.7.3=py39hde0f152_1
- numpy=1.23.4=py39h3d75532_1
- numpydoc=1.5.0=pyhd8ed1ab_0
- ocl-icd=2.3.1=h7f98852_0
- ocl-icd-system=1.0.0=1
- openeye-toolkits=2022.1.1=py39_0
- openff-forcefields=2.0.0=pyh6c4a22f_0
- openff-toolkit=0.10.6=pyhd8ed1ab_0
- openff-toolkit-base=0.10.6=pyhd8ed1ab_0
- openff-units=0.2.0=pyh1a96a4e_0
- openff-utilities=0.1.7=pyh1a96a4e_0
- openjpeg=2.5.0=h7d73246_1
- openmm=8.0.0beta=py39h94e0313_2
- openmm-torch=1.0beta=cuda112py39hda96cc8_1
- openmmforcefields=0.11.2=pyhd8ed1ab_1
- openmoltools=0.8.8=pyhd8ed1ab_1
- openssl=3.0.7=h166bdaf_0
- opt_einsum=3.3.0=pyhd8ed1ab_1
- packaging=21.3=pyhd8ed1ab_0
- packmol=20.010=h86c2bf4_0
- pandas=1.5.1=py39h4661b88_1
- pandoc=2.19.2=h32600fe_1
- pandocfilters=1.5.0=pyhd8ed1ab_0
- parmed=3.4.3=py39h5a03fae_3
- parso=0.8.3=pyhd8ed1ab_0
- partd=1.3.0=pyhd8ed1ab_0
- patsy=0.5.3=pyhd8ed1ab_0
- pcre2=10.40=hc3806b6_0
- pdbfixer=1.8.1=pyh6c4a22f_0
- perl=5.32.1=2_h7f98852_perl5
- perses=0.10.1=pyha21a80b_1
- pexpect=4.8.0=pyh1a96a4e_2
- pickleshare=0.7.5=py_1003
- pillow=9.2.0=py39hf3a2cdf_3
- pint=0.20.1=pyhd8ed1ab_0
- pip=22.3=pyhd8ed1ab_0
- pixman=0.40.0=h36c2ea0_0
- pkgutil-resolve-name=1.3.10=pyhd8ed1ab_0
- platformdirs=2.5.2=pyhd8ed1ab_1
- plotly=5.11.0=pyhd8ed1ab_0
- pluggy=1.0.0=pyhd8ed1ab_5
- prometheus_client=0.15.0=pyhd8ed1ab_0
- prompt-toolkit=3.0.32=pyha770c72_0
- prompt_toolkit=3.0.32=hd8ed1ab_0
- psutil=5.9.4=py39hb9d737c_0
- pthread-stubs=0.4=h36c2ea0_1001
- ptyprocess=0.7.0=pyhd3deb0d_0
- pure_eval=0.2.2=pyhd8ed1ab_0
- pycairo=1.21.0=py39h23c5bb2_2
- pycparser=2.21=pyhd8ed1ab_0
- pyflakes=2.5.0=pyhd8ed1ab_0
- pygments=2.13.0=pyhd8ed1ab_0
- pymbar=3.1.0=py39hd257fcd_0
- pyopenssl=22.1.0=pyhd8ed1ab_0
- pyparsing=3.0.9=pyhd8ed1ab_0
- pyqt=5.12.3=py39hf3d152e_8
- pyqt-impl=5.12.3=py39hde8b62d_8
- pyqt5-sip=4.19.18=py39he80948d_8
- pyqtchart=5.12=py39h0fcd23e_8
- pyqtwebengine=5.12.1=py39h0fcd23e_8
- pyrsistent=0.19.2=py39hb9d737c_0
- pysocks=1.7.1=pyha2e5f31_6
- pytables=3.7.0=py39h6a7961f_3
- pytest=7.2.0=pyhd8ed1ab_2
- python=3.9.13=h2660328_0_cpython
- python-constraint=1.4.0=py_0
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python-fastjsonschema=2.16.2=pyhd8ed1ab_0
- python_abi=3.9=2_cp39
- pytorch=1.11.0=cuda112py39ha0cca9b_202
- pytz=2022.6=pyhd8ed1ab_0
- pyyaml=5.4.1=py39hb9d737c_4
- pyzmq=24.0.1=py39headdf64_1
- qt=5.12.9=h1304e3e_6
- qtconsole=5.4.0=pyhd8ed1ab_0
- qtconsole-base=5.4.0=pyha770c72_0
- qtpy=2.3.0=pyhd8ed1ab_0
- rdkit=2022.09.1=py39h79face8_0
- re2=2022.06.01=h27087fc_0
- readline=8.1.2=h0f457ee_0
- reportlab=3.5.68=py39he59360d_1
- requests=2.28.1=pyhd8ed1ab_1
- scikit-learn=1.1.3=py39hd5c8da3_1
- scipy=1.9.3=py39hddc5342_1
- seaborn=0.12.1=hd8ed1ab_0
- seaborn-base=0.12.1=pyhd8ed1ab_0
- send2trash=1.8.0=pyhd8ed1ab_0
- setuptools=65.5.0=pyhd8ed1ab_0
- setuptools-scm=6.3.2=pyhd8ed1ab_0
- setuptools_scm=6.3.2=hd8ed1ab_0
- six=1.16.0=pyh6c4a22f_0
- sleef=3.5.1=h9b69904_2
- smirnoff99frosst=1.1.0=pyh44b312d_0
- snappy=1.1.9=hbd366e4_2
- sniffio=1.3.0=pyhd8ed1ab_0
- snowballstemmer=2.2.0=pyhd8ed1ab_0
- sortedcontainers=2.4.0=pyhd8ed1ab_0
- soupsieve=2.3.2.post1=pyhd8ed1ab_0
- sphinx=5.3.0=pyhd8ed1ab_0
- sphinxcontrib-applehelp=1.0.2=py_0
- sphinxcontrib-devhelp=1.0.2=py_0
- sphinxcontrib-htmlhelp=2.0.0=pyhd8ed1ab_0
- sphinxcontrib-jsmath=1.0.1=py_0
- sphinxcontrib-qthelp=1.0.3=py_0
- sphinxcontrib-serializinghtml=1.1.5=pyhd8ed1ab_2
- sqlalchemy=1.4.43=py39hb9d737c_0
- sqlite=3.39.4=h4ff8645_0
- stack_data=0.6.1=pyhd8ed1ab_0
- statsmodels=0.13.5=py39h2ae25f5_2
- tbb=2021.6.0=h924138e_1
- tblib=1.7.0=pyhd8ed1ab_0
- tenacity=8.1.0=pyhd8ed1ab_0
- termcolor=2.1.0=pyhd8ed1ab_0
- terminado=0.17.0=pyh41d4057_0
- threadpoolctl=3.1.0=pyh8a188c0_0
- tidynamics=1.0.0=py_0
- tinycss2=1.2.1=pyhd8ed1ab_0
- tinydb=4.7.0=pyhd8ed1ab_0
- tk=8.6.12=h27826a3_0
- tomli=2.0.1=pyhd8ed1ab_0
- toolz=0.12.0=pyhd8ed1ab_0
- torchani=2.2=pyh9f0ad1d_0
- tornado=6.1=py39hb9d737c_3
- tqdm=4.64.1=pyhd8ed1ab_0
- traitlets=5.5.0=pyhd8ed1ab_0
- typing-extensions=4.4.0=hd8ed1ab_0
- typing_extensions=4.4.0=pyha770c72_0
- tzdata=2022f=h191b570_0
- unicodedata2=15.0.0=py39hb9d737c_0
- urllib3=1.26.11=pyhd8ed1ab_0
- validators=0.18.2=pyhd3deb0d_0
- wcwidth=0.2.5=pyh9f0ad1d_2
- webencodings=0.5.1=py_1
- websocket-client=1.4.2=pyhd8ed1ab_0
- werkzeug=2.2.2=pyhd8ed1ab_0
- wheel=0.38.1=pyhd8ed1ab_0
- widgetsnbextension=4.0.3=pyhd8ed1ab_0
- xmltodict=0.13.0=pyhd8ed1ab_0
- xorg-kbproto=1.0.7=h7f98852_1002
- xorg-libice=1.0.10=h7f98852_0
- xorg-libsm=1.2.3=hd9c2040_1000
- xorg-libx11=1.7.2=h7f98852_0
- xorg-libxau=1.0.9=h7f98852_0
- xorg-libxdmcp=1.1.3=h7f98852_0
- xorg-libxext=1.3.4=h7f98852_1
- xorg-libxrender=0.9.10=h7f98852_1003
- xorg-libxt=1.2.1=h7f98852_2
- xorg-renderproto=0.11.1=h7f98852_1002
- xorg-xextproto=7.3.0=h7f98852_1002
- xorg-xproto=7.0.31=h7f98852_1007
- xz=5.2.6=h166bdaf_0
- yaml=0.2.5=h7f98852_2
- yank=0.25.2=pyhd8ed1ab_2
- zeromq=4.3.4=h9c3ff4c_1
- zict=2.2.0=pyhd8ed1ab_0
- zipp=3.10.0=pyhd8ed1ab_0
- zlib=1.2.13=h166bdaf_4
- zstd=1.5.2=h6239696_4
- pip:
- amberlite==22.0
- amberutils==21.0
- mmpbsa-py==16.0
- openmmml==1.0
- openmmtools==0.21.4+40.gffffe8f.dirty
- packmol-memgen==1.2.3rc0
- pdb4amber==22.0
- pytraj==2.0.6
- sander==22.0
prefix: /home/finlayclark/anaconda3/envs/mamba/envs/omm-beta-changed