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added some output to the CG montecarlo object to look at energy decom…
…position during MC simulation
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Original file line number | Diff line number | Diff line change |
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name: pyrosetta | ||
name: conda_pyrosetta | ||
channels: | ||
- omnia | ||
- https://conda.rosettacommons.org | ||
- conda-forge | ||
- omnia | ||
- https://levinthal:[email protected] | ||
- defaults | ||
dependencies: | ||
- _nb_ext_conf=0.4.0=py36_1 | ||
- _libgcc_mutex=0.1=conda_forge | ||
- _openmp_mutex=4.5=2_gnu | ||
- alabaster=0.7.12=py_0 | ||
- ambermini=16.16.0=7 | ||
- anaconda-client=1.7.2=py_0 | ||
- appdirs=1.4.3=py_1 | ||
- asn1crypto=0.24.0=py36_1003 | ||
- astroid=2.2.5=py36_0 | ||
- atomicwrites=1.3.0=py_0 | ||
- attrs=19.1.0=py_0 | ||
- automat=0.7.0=py_1 | ||
- babel=2.7.0=py_0 | ||
- backcall=0.1.0=py_0 | ||
- bcrypt=3.1.4=py36h470a237_0 | ||
- blas=2.7=openblas | ||
- bleach=3.1.0=py_0 | ||
- blosc=1.15.0=hd408876_0 | ||
- bzip2=1.0.6=h14c3975_5 | ||
- ca-certificates=2019.6.16=hecc5488_0 | ||
- cerberus=1.1=py36_0 | ||
- certifi=2019.6.16=py36_0 | ||
- cffi=1.12.3=py36h8022711_0 | ||
- cftime=1.0.3.4=py36hd352d35_1001 | ||
- chardet=3.0.4=py36_1003 | ||
- clusterutils=0.3.1=py36_1 | ||
- clyent=1.2.2=py_1 | ||
- constantly=15.1.0=py_0 | ||
- cryptography=2.6.1=py36h72c5cf5_0 | ||
- curl=7.64.1=hf8cf82a_0 | ||
- cycler=0.10.0=py_1 | ||
- cython=0.29.10=py36he1b5a44_0 | ||
- dataclasses=0.6=py_0 | ||
- dbus=1.13.6=h746ee38_0 | ||
- decorator=4.4.0=py_0 | ||
- defusedxml=0.5.0=py_1 | ||
- docopt=0.6.2=py_1 | ||
- docutils=0.14=py36_1001 | ||
- entrypoints=0.3=py36_1000 | ||
- expat=2.2.6=he6710b0_0 | ||
- fastcluster=1.1.25=py36h637b7d7_1000 | ||
- fftw3f=3.3.4=2 | ||
- fontconfig=2.13.0=h9420a91_0 | ||
- freetype=2.9.1=h8a8886c_1 | ||
- glib=2.56.2=hd408876_0 | ||
- gmp=6.1.2=h6c8ec71_1 | ||
- gst-plugins-base=1.14.0=hbbd80ab_1 | ||
- gstreamer=1.14.0=hb453b48_1 | ||
- hdf4=4.2.13=0 | ||
- hdf5=1.10.2=hba1933b_1 | ||
- html5lib=1.0.1=py_0 | ||
- hyperlink=17.3.1=py_0 | ||
- icu=58.2=h9c2bf20_1 | ||
- idna=2.8=py36_1000 | ||
- imagesize=1.1.0=py_0 | ||
- importlib_metadata=0.18=py36_0 | ||
- incremental=17.5.0=py_0 | ||
- intel-openmp=2019.3=199 | ||
- ipykernel=5.1.1=py36h24bf2e0_0 | ||
- ipython=7.5.0=py36h24bf2e0_0 | ||
- ipython_genutils=0.2.0=py_1 | ||
- ipywidgets=7.4.2=py_0 | ||
- isort=4.3.20=py36_0 | ||
- jedi=0.13.3=py36_0 | ||
- jinja2=2.10.1=py_0 | ||
- joblib=0.13.2=py_0 | ||
- jpeg=9b=h024ee3a_2 | ||
- jsonschema=3.0.1=py36_0 | ||
- jupyter=1.0.0=py_2 | ||
- jupyter_client=5.2.4=py_3 | ||
- jupyter_console=6.0.0=py_0 | ||
- jupyter_core=4.4.0=py_0 | ||
- kiwisolver=1.1.0=py36hc9558a2_0 | ||
- krb5=1.16.3=h05b26f9_1001 | ||
- latexcodec=1.0.7=py_0 | ||
- lazy-object-proxy=1.4.1=py36h516909a_0 | ||
- libblas=3.8.0=7_openblas | ||
- libcblas=3.8.0=7_openblas | ||
- libcurl=7.64.1=hda55be3_0 | ||
- libedit=3.1.20181209=hc058e9b_0 | ||
- libffi=3.2.1=hd88cf55_4 | ||
- libgcc=7.2.0=h69d50b8_2 | ||
- libgcc-ng=8.2.0=hdf63c60_1 | ||
- libgfortran=3.0.0=1 | ||
- libgfortran-ng=7.3.0=hdf63c60_0 | ||
- liblapack=3.8.0=7_openblas | ||
- liblapacke=3.8.0=7_openblas | ||
- libnetcdf=4.6.1=h5e45101_3 | ||
- libopenblas=0.2.20=h9ac9557_7 | ||
- libpng=1.6.36=hbc83047_0 | ||
- libsodium=1.0.16=h1bed415_0 | ||
- libssh2=1.8.2=h22169c7_2 | ||
- libstdcxx-ng=8.2.0=hdf63c60_1 | ||
- libuuid=1.0.3=h1bed415_2 | ||
- libxcb=1.13=h1bed415_1 | ||
- libxml2=2.9.9=he19cac6_0 | ||
- lzo=2.10=h49e0be7_2 | ||
- markupsafe=1.1.1=py36h14c3975_0 | ||
- matplotlib=3.1.0=py36_0 | ||
- matplotlib-base=3.1.0=py36h5f35d83_0 | ||
- mccabe=0.6.1=py_1 | ||
- mdtraj=1.9.3=py36h00575c5_0 | ||
- mistune=0.8.4=py36h14c3975_1000 | ||
- mkl=2018.0.3=1 | ||
- more-itertools=4.3.0=py36_1000 | ||
- mpi=1.0=mpich | ||
- mpi4py=3.0.1=py36hf046da1_0 | ||
- mpich=3.2.1=hc99cbb1_1009 | ||
- msmbuilder=3.8.0=np111py36_0 | ||
- nb_anacondacloud=1.4.0=py36_0 | ||
- nb_conda=2.2.1=py36_2 | ||
- nb_conda_kernels=2.2.2=py36_0 | ||
- nbconvert=5.4.1=py_2 | ||
- nbformat=4.4.0=py_1 | ||
- nbpresent=3.0.2=py36_1 | ||
- ncurses=6.1=he6710b0_1 | ||
- netcdf4=1.3.1=py36h62672b6_4 | ||
- nose=1.3.7=py36_1002 | ||
- notebook=5.7.8=py36_1 | ||
- numexpr=2.6.9=py36h637b7d7_1000 | ||
- numpy=1.11.3=py36he5ce36f_1207 | ||
- numpy-base=1.14.3=py36h2b20989_0 | ||
- numpydoc=0.9.0=py_0 | ||
- openblas=0.3.5=h9ac9557_1001 | ||
- openmm=7.3.1=py36_cuda92_rc_2 | ||
- openmmtools=0.16.0=py36_0 | ||
- openmoltools=0.8.3=py36_0 | ||
- openssl=1.1.1b=h14c3975_1 | ||
- oset=0.1.3=py_1 | ||
- packaging=19.0=py_0 | ||
- pandas=0.23.4=py36h637b7d7_1000 | ||
- pandoc=2.2.3.2=0 | ||
- pandocfilters=1.4.2=py_1 | ||
- parmed=3.0.1=py36_1 | ||
- parso=0.4.0=py_0 | ||
- patsy=0.5.1=py_0 | ||
- pcre=8.43=he6710b0_0 | ||
- pdbfixer=1.5=py36_0 | ||
- pexpect=4.7.0=py36_0 | ||
- pickleshare=0.7.5=py36_1000 | ||
- pint=0.9=py36_2 | ||
- pip=19.1=py36_0 | ||
- plotly=3.10.0=py_0 | ||
- pluggy=0.12.0=py_0 | ||
- prometheus_client=0.6.0=py_0 | ||
- prompt_toolkit=2.0.9=py_0 | ||
- ptyprocess=0.6.0=py_1001 | ||
- py=1.8.0=py_0 | ||
- py3dmol=0.8.0=py_0 | ||
- pyasn1=0.4.5=py_0 | ||
- pyasn1-modules=0.2.5=py_0 | ||
- pybtex=0.22.2=py36_0 | ||
- pybtex-docutils=0.2.1=py36_1000 | ||
- pycparser=2.19=py36_1 | ||
- pydantic=0.29=py36_0 | ||
- pygments=2.4.2=py_0 | ||
- pyhamcrest=1.9.0=py_2 | ||
- pyhmc=0.1.2=py36h3010b51_1000 | ||
- pylint=2.3.1=py36_0 | ||
- pymbar=3.0.3=py36h3010b51_3 | ||
- pyopenssl=19.0.0=py36_0 | ||
- pyparsing=2.4.0=py_0 | ||
- pyqt=5.9.2=py36hcca6a23_0 | ||
- pyrsistent=0.15.2=py36h516909a_0 | ||
- pysocks=1.7.0=py36_0 | ||
- pytables=3.4.4=py36h4f72b40_1 | ||
- pytest=4.6.3=py36_0 | ||
- python=3.6.8=h0371630_0 | ||
- python-dateutil=2.8.0=py_0 | ||
- pytz=2019.1=py_0 | ||
- pyyaml=5.1=py36h14c3975_0 | ||
- pyzmq=18.0.1=py36h0e1adb2_0 | ||
- qcelemental=0.4.2=py_0 | ||
- qcportal=0.7.2=py_0 | ||
- qt=5.9.7=h5867ecd_1 | ||
- qtconsole=4.5.1=py_0 | ||
- readline=7.0=h7b6447c_5 | ||
- requests=2.22.0=py36_0 | ||
- retrying=1.3.3=py_2 | ||
- scikit-learn=0.21.2=py36h627018c_0 | ||
- scipy=1.2.1=py36h09a28d5_1 | ||
- seaborn=0.9.0=py_1 | ||
- send2trash=1.5.0=py_0 | ||
- service_identity=18.1.0=py_0 | ||
- setuptools=41.0.1=py36_0 | ||
- simplegeneric=0.8.1=py_1 | ||
- sip=4.19.8=py36hf484d3e_1000 | ||
- six=1.12.0=py36_1000 | ||
- snappy=1.1.7=hbae5bb6_3 | ||
- snowballstemmer=1.2.1=py_1 | ||
- sphinx=2.1.0=py_0 | ||
- sphinx_rtd_theme=0.4.3=py_0 | ||
- sphinxcontrib-applehelp=1.0.1=py_0 | ||
- sphinxcontrib-bibtex=0.4.2=py_0 | ||
- sphinxcontrib-devhelp=1.0.1=py_0 | ||
- sphinxcontrib-htmlhelp=1.0.2=py_0 | ||
- astunparse=1.6.3=pyhd8ed1ab_0 | ||
- attrs=21.4.0=pyhd8ed1ab_0 | ||
- babel=2.11.0=pyhd8ed1ab_0 | ||
- beautifulsoup4=4.11.1=pyha770c72_0 | ||
- blosc=1.21.1=h83bc5f7_3 | ||
- brotlipy=0.7.0=py39hb9d737c_1004 | ||
- bzip2=1.0.8=h7f98852_4 | ||
- c-ares=1.18.1=h7f98852_0 | ||
- ca-certificates=2022.9.24=ha878542_0 | ||
- certifi=2022.9.24=pyhd8ed1ab_0 | ||
- cffi=1.15.0=py39h4bc2ebd_0 | ||
- chardet=4.0.0=py39hf3d152e_3 | ||
- charset-normalizer=2.0.12=pyhd8ed1ab_0 | ||
- cloudpickle=2.1.0=pyhd8ed1ab_0 | ||
- colorama=0.4.4=pyh9f0ad1d_0 | ||
- conda=4.13.0=py39hf3d152e_1 | ||
- conda-build=3.21.9=py39hf3d152e_0 | ||
- conda-package-handling=1.8.1=py39hb9d737c_1 | ||
- cryptography=37.0.1=py39h9ce1e76_0 | ||
- deprecation=2.1.0=pyh9f0ad1d_0 | ||
- docutils=0.16=py39hf3d152e_3 | ||
- filelock=3.7.1=pyhd8ed1ab_0 | ||
- glob2=0.7=py_0 | ||
- hdf5=1.12.1=nompi_h4df4325_104 | ||
- icu=70.1=h27087fc_0 | ||
- idna=3.3=pyhd8ed1ab_0 | ||
- imagesize=1.4.1=pyhd8ed1ab_0 | ||
- importlib-metadata=4.11.4=py39hf3d152e_0 | ||
- importlib_resources=5.7.1=pyhd8ed1ab_1 | ||
- iniconfig=1.1.1=pyh9f0ad1d_0 | ||
- jinja2=3.1.2=pyhd8ed1ab_1 | ||
- jsonschema=4.6.0=pyhd8ed1ab_0 | ||
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- krb5=1.19.3=h08a2579_0 | ||
- ld_impl_linux-64=2.36.1=hea4e1c9_2 | ||
- libarchive=3.5.2=hada088e_2 | ||
- libblas=3.9.0=15_linux64_openblas | ||
- libcblas=3.9.0=15_linux64_openblas | ||
- libcurl=7.83.1=h2283fc2_0 | ||
- libedit=3.1.20191231=he28a2e2_2 | ||
- libev=4.33=h516909a_1 | ||
- libffi=3.4.2=h7f98852_5 | ||
- libgcc-ng=12.1.0=h8d9b700_16 | ||
- libgfortran-ng=12.1.0=h69a702a_16 | ||
- libgfortran5=12.1.0=hdcd56e2_16 | ||
- libgomp=12.1.0=h8d9b700_16 | ||
- libiconv=1.16=h516909a_0 | ||
- liblapack=3.9.0=15_linux64_openblas | ||
- liblief=0.11.5=h9c3ff4c_1 | ||
- libnghttp2=1.47.0=he49606f_0 | ||
- libnsl=2.0.0=h7f98852_0 | ||
- libopenblas=0.3.20=pthreads_h78a6416_0 | ||
- libssh2=1.10.0=ha35d2d1_2 | ||
- libstdcxx-ng=12.1.0=ha89aaad_16 | ||
- libuuid=2.32.1=h7f98852_1000 | ||
- libxml2=2.9.14=h22db469_0 | ||
- libzlib=1.2.12=h166bdaf_0 | ||
- lz4-c=1.9.3=h9c3ff4c_1 | ||
- lzo=2.10=h516909a_1000 | ||
- m2r2=0.3.3=pyhd8ed1ab_0 | ||
- markupsafe=2.1.1=py39hb9d737c_1 | ||
- mdtraj=1.9.7=py39h138c130_1 | ||
- mistune=0.8.4=py39h3811e60_1005 | ||
- ncurses=6.3=h27087fc_1 | ||
- nomkl=1.0=h5ca1d4c_0 | ||
- numexpr=2.8.0=py39h194a79d_102 | ||
- numpy=1.22.4=py39hc58783e_0 | ||
- openssl=3.0.7=h166bdaf_0 | ||
- packaging=21.3=pyhd8ed1ab_0 | ||
- pandas=1.4.2=py39h1832856_2 | ||
- patchelf=0.14.5=h58526e2_0 | ||
- pip=22.1.2=pyhd8ed1ab_0 | ||
- pkginfo=1.8.2=pyhd8ed1ab_0 | ||
- pluggy=1.0.0=py39hf3d152e_3 | ||
- psutil=5.9.1=py39hb9d737c_0 | ||
- py=1.11.0=pyh6c4a22f_0 | ||
- py-lief=0.11.5=py39he80948d_1 | ||
- pycosat=0.6.3=py39hb9d737c_1010 | ||
- pycparser=2.21=pyhd8ed1ab_0 | ||
- pygments=2.13.0=pyhd8ed1ab_0 | ||
- pyopenssl=22.0.0=pyhd8ed1ab_0 | ||
- pyparsing=3.0.9=pyhd8ed1ab_0 | ||
- pyrosetta=2022.20+release.1eb2c32=py39_0 | ||
- pyrsistent=0.18.1=py39hb9d737c_1 | ||
- pysocks=1.7.1=py39hf3d152e_5 | ||
- pytables=3.7.0=py39h2669a42_0 | ||
- pytest=7.1.2=py39hf3d152e_0 | ||
- python=3.9.13=h2660328_0_cpython | ||
- python-dateutil=2.8.2=pyhd8ed1ab_0 | ||
- python-libarchive-c=4.0=py39hf3d152e_1 | ||
- python_abi=3.9=2_cp39 | ||
- pytz=2022.1=pyhd8ed1ab_0 | ||
- pyyaml=6.0=py39hb9d737c_4 | ||
- readline=8.1=h46c0cb4_0 | ||
- requests=2.27.1=pyhd8ed1ab_0 | ||
- ripgrep=13.0.0=h2f28480_2 | ||
- ruamel_yaml=0.15.80=py39hb9d737c_1007 | ||
- scipy=1.8.1=py39he49c0e8_0 | ||
- setuptools=62.3.3=py39hf3d152e_0 | ||
- signac=1.7.0=pyhd8ed1ab_0 | ||
- signac-flow=0.19.0=pyhd8ed1ab_0 | ||
- six=1.16.0=pyh6c4a22f_0 | ||
- snappy=1.1.9=hbd366e4_1 | ||
- snowballstemmer=2.2.0=pyhd8ed1ab_0 | ||
- soupsieve=2.3.1=pyhd8ed1ab_0 | ||
- sphinx=5.0.0=pyh6c4a22f_1 | ||
- 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=1.0.2=py_0 | ||
- sphinxcontrib-serializinghtml=1.1.3=py_0 | ||
- sqlite=3.28.0=h7b6447c_0 | ||
- statsmodels=0.9.0=py36h3010b51_1000 | ||
- terminado=0.8.2=py36_0 | ||
- testpath=0.4.2=py_1001 | ||
- tk=8.6.9=hed695b0_1002 | ||
- tornado=6.0.2=py36h516909a_0 | ||
- traitlets=4.3.2=py36_1000 | ||
- twisted=19.2.0=py36h516909a_1 | ||
- typed-ast=1.3.5=py36h516909a_0 | ||
- urllib3=1.24.3=py36_0 | ||
- wcwidth=0.1.7=py_1 | ||
- webencodings=0.5.1=py_1 | ||
- wheel=0.33.4=py36_0 | ||
- widgetsnbextension=3.4.2=py36_1000 | ||
- wrapt=1.11.1=py36h516909a_0 | ||
- xz=5.2.4=h14c3975_4 | ||
- yaml=0.1.7=had09818_2 | ||
- yank=0.23.7=py36_0 | ||
- zeromq=4.2.5=hf484d3e_1 | ||
- zipp=0.5.1=py_0 | ||
- zlib=1.2.11=h7b6447c_3 | ||
- zope=1.0=py36_1 | ||
- zope.interface=4.6.0=py36h14c3975_1000 | ||
- pip: | ||
- m2r==0.2.1 | ||
- panedr==0.5.2 | ||
- pbr==5.2.1 | ||
- pyrosetta==2018.25+release.9d22951 | ||
##prefix: /home/tfobe/anaconda3/envs/python36 | ||
|
||
- sphinxcontrib-qthelp=1.0.3=py_0 | ||
- sphinxcontrib-serializinghtml=1.1.5=pyhd8ed1ab_2 | ||
- sqlite=3.38.5=h4ff8645_0 | ||
- tk=8.6.12=h27826a3_0 | ||
- tomli=2.0.1=pyhd8ed1ab_0 | ||
- tqdm=4.64.0=pyhd8ed1ab_0 | ||
- tzdata=2022a=h191b570_0 | ||
- urllib3=1.26.9=pyhd8ed1ab_0 | ||
- wheel=0.37.1=pyhd8ed1ab_0 | ||
- xz=5.2.5=h516909a_1 | ||
- yaml=0.2.5=h7f98852_2 | ||
- zipp=3.8.0=pyhd8ed1ab_0 | ||
- zlib=1.2.12=h166bdaf_0 | ||
- zstd=1.5.2=h8a70e8d_1 | ||
prefix: /home/tfobe/anaconda3/envs/conda_pyrosetta |
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