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environment.yml
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environment.yml
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name: cg_openmm_py37
channels:
- conda-forge
- omnia
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=1_llvm
- alabaster=0.7.12=py_0
- arpack=3.7.0=hc6cf775_1
- arrow=0.15.7=py37hc8dfbb8_0
- astor=0.7.1=py_0
- attrs=19.3.0=py_0
- babel=2.8.0=py_0
- backcall=0.1.0=py_0
- binaryornot=0.4.4=py_1
- blosc=1.18.1=he1b5a44_0
- boost-cpp=1.72.0=h8e57a91_0
- brotlipy=0.7.0=py37h8f50634_1000
- bzip2=1.0.8=h516909a_2
- ca-certificates=2020.6.20=hecda079_0
- certifi=2020.6.20=py37hc8dfbb8_0
- cffi=1.14.0=py37hd463f26_0
- cftime=1.1.3=py37h03ebfcd_0
- chardet=3.0.4=py37hc8dfbb8_1006
- click=7.1.2=pyh9f0ad1d_0
- cookiecutter=1.7.2=pyh9f0ad1d_0
- coverage=5.1=py37h8f50634_0
- cryptography=2.9.2=py37hb09aad4_0
- curl=7.69.1=h33f0ec9_0
- cycler=0.10.0=py_2
- cython=0.29.20=py37h3340039_0
- decorator=4.4.2=py_0
- docutils=0.16=py37hc8dfbb8_1
- fftw=3.3.8=nompi_h7f3a6c3_1110
- fftw3f=3.3.4=2
- freetype=2.10.2=he06d7ca_0
- hdf4=4.2.13=hf30be14_1003
- hdf5=1.10.6=nompi_h3c11f04_100
- icu=64.2=he1b5a44_1
- idna=2.9=py_1
- imagesize=1.2.0=py_0
- importlib-metadata=1.6.1=py37hc8dfbb8_0
- importlib_metadata=1.6.1=0
- ipython=7.15.0=py37hc8dfbb8_0
- ipython_genutils=0.2.0=py_1
- jedi=0.17.1=py37hc8dfbb8_0
- jinja2=2.11.2=pyh9f0ad1d_0
- jinja2-time=0.2.0=py_2
- joblib=0.15.1=py_0
- jpeg=9c=h14c3975_1001
- kiwisolver=1.2.0=py37h99015e2_0
- krb5=1.17.1=h2fd8d38_0
- latexcodec=2.0.0=py_0
- ld_impl_linux-64=2.34=h53a641e_4
- libblas=3.8.0=16_openblas
- libcblas=3.8.0=16_openblas
- libcurl=7.69.1=hf7181ac_0
- libedit=3.1.20170329=hf8c457e_1001
- libffi=3.2.1=he1b5a44_1007
- libgcc-ng=9.2.0=h24d8f2e_2
- libgfortran-ng=7.5.0=hdf63c60_6
- libgomp=9.2.0=h24d8f2e_2
- liblapack=3.8.0=16_openblas
- libnetcdf=4.7.4=nompi_h84807e1_104
- libopenblas=0.3.9=h5ec1e0e_0
- libpng=1.6.37=hed695b0_1
- libssh2=1.9.0=hab1572f_2
- libstdcxx-ng=9.2.0=hdf63c60_2
- libuuid=2.32.1=h14c3975_1000
- libxcb=1.13=h14c3975_1002
- llvm-openmp=10.0.0=hc9558a2_0
- lzo=2.10=h14c3975_1000
- markupsafe=1.1.1=py37h8f50634_1
- matplotlib-base=3.2.2=py37h30547a4_0
- mdtraj=1.9.4=py37h4112681_0
- mock=4.0.2=py37hc8dfbb8_0
- more-itertools=8.4.0=py_0
- mpi=1.0=mpich
- mpi4py=3.0.3=py37h0c5ec45_1
- mpich=3.3.2=hc856adb_0
- mpiplus=v0.0.1=py37_1000
- ncurses=6.1=hf484d3e_1002
- netcdf-fortran=4.5.2=nompi_hfef6a68_106
- netcdf4=1.5.3=nompi_py37hdc49583_105
- numexpr=2.7.1=py37h0da4684_1
- numpy=1.18.5=py37h8960a57_0
- openmm=7.4.2=py37_cuda101_rc_1
- openmmtools=0.19.0=py37_1
- openssl=1.1.1g=h516909a_0
- oset=0.1.3=py_1
- packaging=20.4=pyh9f0ad1d_0
- pandas=1.0.5=py37h0da4684_0
- parso=0.7.0=pyh9f0ad1d_0
- perl=5.26.2=h516909a_1006
- pexpect=4.8.0=py37hc8dfbb8_1
- pickleshare=0.7.5=py37hc8dfbb8_1001
- pip=20.1.1=py_1
- pluggy=0.13.1=py37hc8dfbb8_2
- poyo=0.5.0=py_0
- prompt-toolkit=3.0.5=py_0
- pthread-stubs=0.4=h14c3975_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
- pycparser=2.20=py_0
- pygments=2.6.1=py_0
- pymbar=3.0.5=py37hc1659b7_0
- pyopenssl=19.1.0=py_1
- pyparsing=2.4.7=pyh9f0ad1d_0
- pysocks=1.7.1=py37hc8dfbb8_1
- pytables=3.6.1=py37h56451d4_2
- pytest=5.4.3=py37hc8dfbb8_0
- pytest-cov=2.10.0=pyh9f0ad1d_0
- python=3.7.6=cpython_h8356626_6
- python-dateutil=2.8.1=py_0
- python-slugify=4.0.0=pyh9f0ad1d_1
- python_abi=3.7=1_cp37m
- pytz=2020.1=pyh9f0ad1d_0
- pyyaml=5.3.1=py37h8f50634_0
- readline=8.0=hf8c457e_0
- requests=2.23.0=pyh8c360ce_2
- scikit-learn=0.23.1=py37h8a51577_0
- scipy=1.4.1=py37ha3d9a3c_3
- setuptools=47.3.1=py37hc8dfbb8_0
- six=1.15.0=pyh9f0ad1d_0
- snappy=1.1.8=he1b5a44_1
- snowballstemmer=2.0.0=py_0
- sphinx=3.0.4=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=3.30.1=hcee41ef_0
- text-unidecode=1.3=py_0
- threadpoolctl=2.1.0=pyh5ca1d4c_0
- tk=8.6.10=hed695b0_0
- tornado=6.0.4=py37h8f50634_1
- traitlets=4.3.3=py37hc8dfbb8_1
- unidecode=1.1.1=py_0
- urllib3=1.25.9=py_0
- wcwidth=0.1.9=pyh9f0ad1d_0
- wheel=0.34.2=py_1
- whichcraft=0.6.1=py_0
- xorg-kbproto=1.0.7=h14c3975_1002
- xorg-libice=1.0.10=h516909a_0
- xorg-libsm=1.2.3=h84519dc_1000
- xorg-libx11=1.6.9=h516909a_0
- xorg-libxau=1.0.9=h14c3975_0
- xorg-libxdmcp=1.1.3=h516909a_0
- xorg-libxext=1.3.4=h516909a_0
- xorg-libxt=1.2.0=h516909a_0
- xorg-xextproto=7.3.0=h14c3975_1002
- xorg-xproto=7.0.31=h14c3975_1007
- xz=5.2.5=h516909a_0
- yaml=0.2.4=h516909a_0
- zipp=3.1.0=py_0
- zlib=1.2.11=h516909a_1006
- pip:
- amberlite==16.0
- ambertools==17.0
- codecov==2.1.7
- mmpbsa-py==16.0
- packmol-memgen==1.1.0rc0
- parmed==at20RC5+54.g5702a232fe.dirty
- pdb4amber==1.7.dev0
- pytraj==2.0.5
- sander==16.0
prefix: /projects/chwa2399/software/anaconda/envs/cg_openmm_py37