choderalab / automatic-equilibration-detection Goto Github PK

Creating` new conda environment 'argon' containing versions of tools needed for reproducibility...
Collecting package metadata (repodata.json): ...working... done
Solving environment: ...working... failed

ResolvePackageNotFound: 
  - python==2.7.10=1
  - libgfortran==1.0=0
  - freetype==2.5.5=0
  - setuptools==19.1.1=py27_0
  - qt==4.8.7=1
  - openblas==0.2.14=3
  - netcdf4==1.2.1=np110py27_0
  - numpy==1.10.2=py27_0
  - wheel==0.26.0=py27_1
  - libpng==1.6.17=0
  - hdf5==1.8.15.1=2
  - krb5==1.13.2=0
  - matplotlib==1.5.0=np110py27_0
  - sip==4.16.9=py27_0
  - tk==8.5.18=0
  - readline==6.2=2
  - scipy==0.16.1=np110py27_0
  - libnetcdf==4.3.3.1=1
  - sqlite==3.8.4.1=1
  - pip==7.1.2=py27_0
  - seaborn==0.6.0=np110py27_0
  - pyparsing==2.0.3=py27_0
  - pytz==2015.7=py27_0
  - python-dateutil==2.4.2=py27_0
  - curl==7.43.0=1
  - openssl==1.0.1k=1

Could not find conda environment: argon
You can list all discoverable environments with `conda info --envs`.

Running simulations...
  File "simulate.py", line 41
    print "characteristic timescale = %.3f ps" % (characteristic_timescale / unit.picoseconds)
                                             ^
SyntaxError: invalid syntax
Generating figures...
  File "analyze-1.py", line 33
    print "Creating figures directory..."
                                        ^
SyntaxError: Missing parentheses in call to 'print'. Did you mean print("Creating figures directory...")?
  File "analyze-2.py", line 36
    print "Creating figures directory..."
                                        ^
SyntaxError: Missing parentheses in call to 'print'. Did you mean print("Creating figures directory...")?
  File "analyze-3.py", line 33
    print "Creating figures directory..."
                                        ^
SyntaxError: Missing parentheses in call to 'print'. Did you mean print("Creating figures directory...")?
  File "analyze-4.py", line 36
    print "Creating figures directory..."
                                        ^
SyntaxError: Missing parentheses in call to 'print'. Did you mean print("Creating figures directory...")?
DeprecationWarning: 'source deactivate' is deprecated. Use 'conda deactivate'.
Finished.

You can now safely remove the conda environment with:

conda env remove -n argon

lambda 508 $ ./reproduce.sh 
discarding /Users/fowler/miniconda/bin from PATH
prepending /Users/fowler/tmp/automatic-equilibration-detection/examples/liquid-argon-density/conda-env/bin to PATH
characteristic timescale = 0.285 ps
timestep = 0.002846993438 ps
Minimizing positions...
Writing initial positions to initial.pdb
Traceback (most recent call last):
  File "simulate.py", line 72, in <module>
    ncfile = utils.create_netcdf_datastore(netcdf_filename, testsystem.system, initial_positions, nreplicates, niterations, observation_interval)
  File "/Users/fowler/tmp/automatic-equilibration-detection/examples/liquid-argon-density/utils.py", line 86, in create_netcdf_datastore
    raise Exception("Datafile '%s' already exists." % filename)
Exception: Datafile 'data.nc' already exists.
Traceback (most recent call last):
  File "analyze-1.py", line 19, in <module>
    import seaborn as sns
ImportError: No module named seaborn
Traceback (most recent call last):
  File "analyze-2.py", line 19, in <module>
    import seaborn as sns
ImportError: No module named seaborn

port install py27-seaborn