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bridges2_env.yml
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bridges2_env.yml
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name: cg_openmm_py37
channels:
- omnia/label/rccuda92
- conda-forge
- omnia
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=1_gnu
- alabaster=0.7.12=py_0
- argon2-cffi=20.1.0=py37h8f50634_1
- arpack=3.7.0=hc6cf775_1
- astor=0.8.1=pyh9f0ad1d_0
- attrs=20.2.0=pyh9f0ad1d_0
- babel=2.8.0=py_0
- bcrypt=3.2.0=py37h8f50634_0
- blosc=1.20.1=he1b5a44_0
- boost-cpp=1.74.0=h9359b55_0
- brotlipy=0.7.0=py37h8f50634_1000
- bzip2=1.0.8=h516909a_3
- c-ares=1.16.1=h516909a_3
- ca-certificates=2020.12.5=ha878542_0
- certifi=2020.12.5=py37h89c1867_1
- cffi=1.14.3=py37h2b28604_0
- cftime=1.2.1=py37h03ebfcd_0
- chardet=3.0.4=py37hc8dfbb8_1007
- cloudpickle=1.6.0=py_0
- cryptography=3.1=py37hb09aad4_0
- curl=7.71.1=he644dc0_6
- cycler=0.10.0=py_2
- cython=0.29.21=py37h3340039_0
- deprecation=2.1.0=pyh9f0ad1d_0
- docutils=0.16=py37hc8dfbb8_1
- fftw=3.3.8=nompi_h7f3a6c3_1111
- fftw3f=3.3.4=2
- filelock=3.0.12=pyh9f0ad1d_0
- freetype=2.10.2=he06d7ca_0
- h5py=2.10.0=nompi_py37h90cd8ad_104
- hdf4=4.2.13=hf30be14_1003
- hdf5=1.10.6=nompi_h3c11f04_101
- icu=67.1=he1b5a44_0
- idna=2.10=pyh9f0ad1d_0
- imagesize=1.2.0=py_0
- importlib-metadata=1.7.0=py37hc8dfbb8_0
- importlib_metadata=1.7.0=0
- iniconfig=1.0.1=pyh9f0ad1d_0
- jinja2=2.11.2=pyh9f0ad1d_0
- joblib=0.16.0=py_0
- jpeg=9d=h516909a_0
- kiwisolver=1.2.0=py37h99015e2_0
- krb5=1.17.1=hfafb76e_3
- latexcodec=2.0.1=pyh9f0ad1d_0
- lcms2=2.11=hbd6801e_0
- ld_impl_linux-64=2.35=h769bd43_9
- libblas=3.8.0=17_openblas
- libcblas=3.8.0=17_openblas
- libcurl=7.71.1=hcdd3856_6
- libedit=3.1.20191231=he28a2e2_2
- libev=4.33=h516909a_1
- libffi=3.2.1=he1b5a44_1007
- libgcc-ng=9.3.0=h24d8f2e_16
- libgfortran-ng=7.5.0=hdf63c60_16
- libgomp=9.3.0=h24d8f2e_16
- liblapack=3.8.0=17_openblas
- libnetcdf=4.7.4=nompi_h84807e1_105
- libnghttp2=1.41.0=h8cfc5f6_2
- libopenblas=0.3.10=pthreads_hb3c22a3_4
- libpng=1.6.37=hed695b0_2
- libssh2=1.9.0=hab1572f_5
- libstdcxx-ng=9.3.0=hdf63c60_16
- libtiff=4.1.0=hc7e4089_6
- libuuid=2.32.1=h14c3975_1000
- libwebp-base=1.1.0=h516909a_3
- libxcb=1.13=h14c3975_1002
- lz4-c=1.9.2=he1b5a44_3
- lzo=2.10=h516909a_1000
- markupsafe=1.1.1=py37h8f50634_1
- matplotlib-base=3.3.2=py37hd478181_0
- mdtraj=1.9.4=py37h4112681_0
- mock=4.0.2=py37hc8dfbb8_0
- more-itertools=8.5.0=py_0
- mpi=1.0=openmpi
- mpi4py=3.0.3=py37hbfacf26_1
- mpiplus=v0.0.1=py37_1000
- ncurses=6.2=he1b5a44_1
- netcdf-fortran=4.5.3=nompi_hfef6a68_100
- netcdf4=1.5.4=nompi_py37hcbfd489_102
- numexpr=2.7.1=py37h0da4684_1
- numpy=1.19.1=py37h7ea13bd_2
- olefile=0.46=py_0
- openmm=7.4.2=py37_cuda92_rc_1
- openmmtools=0.20.0=py37_0
- openmpi=4.0.5=hdf1f1ad_1
- openssl=1.1.1j=h7f98852_0
- oset=0.1.3=py_1
- packaging=20.4=pyh9f0ad1d_0
- pandas=1.1.2=py37h3340039_0
- passlib=1.7.2=pyh9f0ad1d_1
- perl=5.30.3=h516909a_1
- pillow=7.2.0=py37h718be6c_1
- pip=20.2.3=py_0
- pluggy=0.13.1=py37hc8dfbb8_2
- pthread-stubs=0.4=h14c3975_1001
- py=1.9.0=pyh9f0ad1d_0
- pybtex=0.22.2=py37hc8dfbb8_1
- pybtex-docutils=0.2.2=py37hc8dfbb8_1
- pycparser=2.20=pyh9f0ad1d_2
- pygments=2.7.1=py_0
- pymbar=3.0.5=py37hc1659b7_0
- pymongo=3.11.0=py37h3340039_3
- 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=6.0.2=py37hc8dfbb8_0
- python=3.7.8=h6f2ec95_1_cpython
- python-dateutil=2.8.1=py_0
- python_abi=3.7=1_cp37m
- pytz=2020.1=pyh9f0ad1d_0
- pyyaml=5.3.1=py37h8f50634_0
- readline=8.0=he28a2e2_2
- requests=2.24.0=pyh9f0ad1d_0
- scikit-learn=0.23.2=py37h6785257_0
- scikit-learn-extra=0.1.0b2=py37h03ebfcd_0
- scipy=1.5.2=py37hb14ef9d_0
- setuptools=49.6.0=py37hc8dfbb8_1
- signac=1.5.0=py_0
- signac-flow=0.10.1=py_0
- six=1.15.0=pyh9f0ad1d_0
- snappy=1.1.8=he1b5a44_3
- snowballstemmer=2.0.0=py_0
- sphinx=3.2.1=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=3.33.0=h4cf870e_0
- threadpoolctl=2.1.0=pyh5ca1d4c_0
- tk=8.6.10=hed695b0_0
- toml=0.10.1=pyh9f0ad1d_0
- tornado=6.0.4=py37h8f50634_1
- tqdm=4.50.0=pyh9f0ad1d_0
- urllib3=1.25.10=py_0
- wheel=0.35.1=pyh9f0ad1d_0
- xorg-kbproto=1.0.7=h14c3975_1002
- xorg-libice=1.0.10=h516909a_0
- xorg-libsm=1.2.3=h84519dc_1000
- xorg-libx11=1.6.12=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_1
- yaml=0.2.5=h516909a_0
- zipp=3.1.0=py_0
- zlib=1.2.11=h516909a_1009
- zstd=1.4.5=h6597ccf_2
- pip:
- amberlite==16.0
- ambertools==20.9
- analyze-foldamers==0+untagged.214.g517152f
- cg-openmm==1.0
- 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: /jet/home/ccwalker/.conda/envs/cg_openmm_py37