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environment.yml
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name: perses
channels:
- conda-forge
- omnia
- openeye
- defaults
dependencies:
- alabaster=0.7.12=py_0
- appnope=0.1.0=py37hc8dfbb8_1001
- arpack=3.7.0=hbb27dc6_1
- astor=0.8.1=pyh9f0ad1d_0
- attrs=19.3.0=py_0
- babel=2.8.0=py_0
- backcall=0.2.0=pyh9f0ad1d_0
- bleach=3.1.5=pyh9f0ad1d_0
- blosc=1.19.0=h4a8c4bd_0
- bokeh=2.1.1=py37hc8dfbb8_0
- boost=1.72.0=py37hbf1eeb5_0
- boost-cpp=1.72.0=hdf9ef73_0
- brotlipy=0.7.0=py37h9bfed18_1000
- bson=0.5.9=py_0
- bzip2=1.0.8=h0b31af3_2
- ca-certificates=2020.6.20=hecda079_0
- cairo=1.16.0=hec6a9b0_1003
- cerberus=1.3.2=py_0
- certifi=2020.6.20=py37hc8dfbb8_0
- cffi=1.14.0=py37h356ff06_0
- cftime=1.2.1=py37h5be27a9_0
- chardet=3.0.4=py37hc8dfbb8_1006
- click=7.1.2=pyh9f0ad1d_0
- cloudpickle=1.5.0=py_0
- clusterutils=0.3.1=py37_1
- codecov=2.1.8=pyh9f0ad1d_0
- colorama=0.4.3=py_0
- commonmark=0.9.1=py_0
- coverage=5.2=py37h9bfed18_0
- cryptography=3.0=py37h94e4008_0
- curl=7.71.1=hbdca1c0_1
- cycler=0.10.0=py_2
- cython=0.29.21=py37h570ac47_0
- cytoolz=0.10.1=py37h0b31af3_0
- dask=2.21.0=py_0
- dask-core=2.21.0=py_0
- dask-jobqueue=0.7.1=py_0
- dbus=1.13.6=h2f22bb5_0
- decorator=4.4.2=py_0
- defusedxml=0.6.0=py_0
- distributed=2.21.0=py37hc8dfbb8_0
- docopt=0.6.2=py_1
- docutils=0.16=py37hc8dfbb8_1
- entrypoints=0.3=py37hc8dfbb8_1001
- expat=2.2.9=h4a8c4bd_2
- fftw=3.3.8=nompi_h44ae4c8_1111
- fftw3f=3.3.4=2
- fontconfig=2.13.1=h6b1039f_1001
- freetype=2.10.2=h8da9a1a_0
- fsspec=0.7.4=py_0
- future=0.18.2=py37hc8dfbb8_1
- gettext=0.19.8.1=h46ab8bc_1002
- glib=2.65.0=h577aef8_0
- hdf4=4.2.13=h84186c3_1003
- hdf5=1.10.6=nompi_h3e39495_100
- heapdict=1.0.1=py_0
- icu=64.2=h6de7cb9_1
- idna=2.10=pyh9f0ad1d_0
- imagesize=1.2.0=py_0
- importlib-metadata=1.7.0=py37hc8dfbb8_0
- importlib_metadata=1.7.0=0
- ipykernel=5.3.4=py37h43977f1_0
- ipython=7.16.1=py37h43977f1_0
- ipython_genutils=0.2.0=py_1
- ipywidgets=7.5.1=py_0
- jedi=0.17.2=py37hc8dfbb8_0
- jinja2=2.11.2=pyh9f0ad1d_0
- jpeg=9d=h0b31af3_0
- jsonschema=3.2.0=py37hc8dfbb8_1
- jupyter=1.0.0=py_2
- jupyter_client=6.1.6=py_0
- jupyter_console=6.1.0=py_1
- jupyter_core=4.6.3=py37hc8dfbb8_1
- kiwisolver=1.2.0=py37ha1cc60f_0
- krb5=1.17.1=h14dd6a4_1
- latexcodec=2.0.1=pyh9f0ad1d_0
- lcms2=2.11=h174193d_0
- libblas=3.8.0=17_openblas
- libcblas=3.8.0=17_openblas
- libclang=9.0.1=default_hf57f61e_0
- libcurl=7.71.1=he6690cf_1
- libcxx=10.0.1=h5f48129_0
- libedit=3.1.20191231=hed1e85f_1
- libffi=3.2.1=h4a8c4bd_1007
- libgfortran=4.0.0=2
- libiconv=1.15=h0b31af3_1006
- liblapack=3.8.0=17_openblas
- libllvm8=8.0.1=h770b8ee_0
- libllvm9=9.0.1=h7475705_1
- libnetcdf=4.7.4=nompi_hc5b2cf3_105
- libopenblas=0.3.10=openmp_h63d9170_3
- libpng=1.6.37=hbbe82c9_1
- libpq=12.3=h489d428_0
- libsodium=1.0.17=h01d97ff_0
- libssh2=1.9.0=h39bdce6_4
- libtiff=4.1.0=h2ae36a8_6
- libwebp-base=1.1.0=h0b31af3_3
- libxcb=1.13=h1de35cc_1002
- libxml2=2.9.10=h53d96d6_0
- libxslt=1.1.33=h320ff13_0
- llvm-openmp=10.0.1=h28b9765_0
- llvmlite=0.33.0=py37h3986384_1
- locket=0.2.0=py_2
- lxml=4.5.2=py37heb1707f_0
- lz4-c=1.9.2=h4a8c4bd_1
- markupsafe=1.1.1=py37h9bfed18_1
- matplotlib=3.3.0=1
- matplotlib-base=3.3.0=py37h886f89f_1
- mdtraj=1.9.4=py37h53b49b0_0
- mistune=0.8.4=py37h9bfed18_1001
- mock=4.0.2=py37hc8dfbb8_0
- more-itertools=8.4.0=py_0
- mpi=1.0=mpich
- mpich=3.3.2=hc856adb_0
- mpiplus=v0.0.1=py37_1000
- msgpack-python=1.0.0=py37ha1cc60f_1
- nbconvert=5.6.1=py37hc8dfbb8_1
- nbformat=5.0.7=py_0
- ncurses=6.2=hb1e8313_1
- netcdf-fortran=4.5.3=nompi_hcfc364a_100
- netcdf4=1.5.3=nompi_py37hf55ae24_105
- networkx=2.4=py_1
- nglview=2.7.7=pyh5ca1d4c_1
- nose=1.3.7=py37hc8dfbb8_1004
- nose-timer=1.0.0=pyh8c360ce_0
- notebook=6.0.3=py37hc8dfbb8_1
- nspr=4.20=h0a44026_1000
- nss=3.47=hc0980d9_0
- numba=0.50.1=py37h0b113e5_1
- numexpr=2.7.1=py37h94625e5_1
- numpy=1.19.0=py37h7e69742_0
- numpydoc=1.1.0=pyh9f0ad1d_0
- olefile=0.46=py_0
- openeye-toolkits=2020.0.4=py37_0
- openforcefield=0.7.1=pyh39e3cac_0
- openforcefields=1.2.0=py37_0
- openmm=7.4.2=py37_cuda101_rc_1
- openmmtools=0.20.0=py37_0
- openmoltools=0.8.7=py37_0
- openssl=1.1.1g=h0b31af3_0
- oset=0.1.3=py_1
- packaging=20.4=pyh9f0ad1d_0
- pandas=1.0.5=py37h94625e5_0
- pandoc=2.10=h1de35cc_0
- pandocfilters=1.4.2=py_1
- parso=0.7.0=pyh9f0ad1d_0
- partd=1.1.0=py_0
- patsy=0.5.1=py_0
- pcre=8.44=h4a8c4bd_0
- pdbfixer=1.6=py37_0
- perl=5.26.2=haec8ef5_1006
- perses=0.7.1=py37_3
- pexpect=4.8.0=py37hc8dfbb8_1
- pickleshare=0.7.5=py37hc8dfbb8_1001
- pillow=7.2.0=py37hfd78ece_1
- pip=20.1.1=py_1
- pixman=0.38.0=h01d97ff_1003
- pluggy=0.13.1=py37hc8dfbb8_2
- powerline-status=2.7=py37h9bfed18_1001
- pprintpp=0.4.0=py37hc8dfbb8_0
- progressbar2=3.51.4=pyh9f0ad1d_0
- prometheus_client=0.8.0=pyh9f0ad1d_0
- prompt-toolkit=3.0.5=py_1
- prompt_toolkit=3.0.5=1
- psutil=5.7.2=py37h60d8a13_0
- pthread-stubs=0.4=h1de35cc_1001
- ptyprocess=0.6.0=py_1001
- py=1.9.0=pyh9f0ad1d_0
- pybtex=0.22.2=py37hc8dfbb8_1
- pybtex-docutils=0.2.2=py37hc8dfbb8_1
- pycairo=1.19.1=py37h4e38901_3
- pycparser=2.20=pyh9f0ad1d_2
- pygments=2.6.1=py_0
- pymbar=3.0.5=py37h3b54f70_0
- pyopenssl=19.1.0=py_1
- pyparsing=2.4.7=pyh9f0ad1d_0
- pyqt=5.12.3=py37ha62fc16_3
- pyrsistent=0.16.0=py37h9bfed18_0
- pysocks=1.7.1=py37hc8dfbb8_1
- pytables=3.6.1=py37he7827f7_2
- pytest=5.4.3=py37hc8dfbb8_0
- pytest-cov=2.10.0=pyh9f0ad1d_0
- python=3.7.6=cpython_h1fd5dd1_6
- python-dateutil=2.8.1=py_0
- python-utils=2.4.0=py_0
- python_abi=3.7=1_cp37m
- pytz=2020.1=pyh9f0ad1d_0
- pyyaml=5.3.1=py37h9bfed18_0
- pyzmq=19.0.1=py37haec44b1_0
- qt=5.12.5=h514805e_3
- qtconsole=4.7.5=pyh9f0ad1d_0
- qtpy=1.9.0=py_0
- rdkit=2020.03.4=py37h585bbb4_0
- readline=8.0=h0678c8f_2
- requests=2.24.0=pyh9f0ad1d_0
- rich=4.0.0=py37hc8dfbb8_0
- scipy=1.5.1=py37hce1b9e5_0
- seaborn=0.10.1=1
- seaborn-base=0.10.1=py_1
- send2trash=1.5.0=py_0
- setuptools=49.2.0=py37hc8dfbb8_0
- six=1.15.0=pyh9f0ad1d_0
- smirnoff99frosst=1.1.0=py37_1
- snappy=1.1.8=h4a8c4bd_3
- snowballstemmer=2.0.0=py_0
- sortedcontainers=2.2.2=pyh9f0ad1d_0
- sphinx=3.1.2=py_0
- sphinxcontrib-applehelp=1.0.2=py_0
- sphinxcontrib-bibtex=1.0.0=py_0
- sphinxcontrib-devhelp=1.0.2=py_0
- sphinxcontrib-htmlhelp=1.0.3=py_0
- sphinxcontrib-jsmath=1.0.1=py_0
- sphinxcontrib-qthelp=1.0.3=py_0
- sphinxcontrib-serializinghtml=1.1.4=py_0
- sqlite=3.32.3=h93121df_1
- statsmodels=0.11.1=py37h9bfed18_2
- tblib=1.6.0=py_0
- termcolor=1.1.0=py_2
- terminado=0.8.3=py37hc8dfbb8_1
- testpath=0.4.4=py_0
- tinydb=4.1.1=pyh9f0ad1d_0
- tk=8.6.10=hbbe82c9_0
- toml=0.10.1=pyh9f0ad1d_0
- toolz=0.10.0=py_0
- tornado=6.0.4=py37h9bfed18_1
- tqdm=4.48.0=pyh9f0ad1d_0
- traitlets=4.3.3=py37hc8dfbb8_1
- typing-extensions=3.7.4.2=0
- typing_extensions=3.7.4.2=py_0
- urllib3=1.25.10=py_0
- wcwidth=0.2.5=pyh9f0ad1d_0
- webencodings=0.5.1=py_1
- wheel=0.34.2=py_1
- widgetsnbextension=3.5.1=py37hc8dfbb8_1
- xmltodict=0.12.0=py_0
- xorg-kbproto=1.0.7=h1de35cc_1002
- xorg-libice=1.0.10=h01d97ff_0
- xorg-libsm=1.2.3=h01d97ff_1000
- xorg-libx11=1.6.9=h0b31af3_0
- xorg-libxau=1.0.9=h1de35cc_0
- xorg-libxdmcp=1.1.3=h01d97ff_0
- xorg-libxext=1.3.4=h01d97ff_0
- xorg-libxt=1.2.0=h01d97ff_0
- xorg-xextproto=7.3.0=h1de35cc_1002
- xorg-xproto=7.0.31=h1de35cc_1007
- xz=5.2.5=h0b31af3_1
- yaml=0.2.5=h0b31af3_0
- yank=0.25.2=py37_1
- zeromq=4.3.2=h6de7cb9_2
- zict=2.0.0=py_0
- zipp=3.1.0=py_0
- zlib=1.2.11=h0b31af3_1006
- zstd=1.4.5=h0384e3a_1
- pip:
- amberlite==16.0
- ambertools==17.0
- mmpbsa-py==16.0
- openmmforcefields==0.7.4+4.g33422ef.dirty
- packmol-memgen==1.1.0rc0
- parmed==at20RC5+54.g5702a232fe.dirty
- pdb4amber==1.7.dev0
- pyqt5-sip==4.19.18
- pyqtchart==5.12
- pyqtwebengine==5.12.1
- pytraj==2.0.5
- sander==16.0
prefix: /Users/choderaj/miniconda/envs/perses-0.7.1