Which version of pyPcazip should the user install in order to have access to our fastfitting method

Issue #2 resolved
Ardita Shkurti created an issue

While testing the workflow at wrappers/examples/DMDMD/dmdmd_amber, I had the following errors:

ardita@moriarty 380% python rundmd_amb.py 
Starting AMBER runs...
Running LSDMap...
/users/ardita/.local/lib/python2.7/site-packages/dask/array/numpy_compat.py:29: DeprecationWarning: Implicitly casting between incompatible kinds. In a future numpy release, this will raise an error. Use casting="unsafe" if this is intentional.
  or not np.allclose(np.divide(1, .5, dtype='i8'), 2)
Traceback (most recent call last):
  File "/users/ardita/.local/bin/lsdmap", line 3, in <module>
    import lsdmap.lsdm as lsdm
  File "/users/ardita/.local/lib/python2.7/site-packages/lsdmap/lsdm.py", line 10, in <module>
    from lsdmap.rw import x2h
  File "/users/ardita/.local/lib/python2.7/site-packages/lsdmap/rw/x2h.py", line 9, in <module>
    from MDPlus.core import fastfitting
ImportError: cannot import name fastfitting

Traceback (most recent call last):
  File "rundmd_amb.py", line 47, in <module>
    lout = lsdmap.run(linp)
  File "/users/ardita/.local/lib/python2.7/site-packages/extasy.wrappers-0.0.1-py2.7.egg/wrappers/lsdmap.py", line 62, in run
    raise RuntimeError('LSDMap job failed.')
RuntimeError: LSDMap job failed.

Comments (2)

  1. Charlie Laughton

    Dependency on pyPcazip/MDPlus removed from x2h.py, also various fixes to dmdmd_amber and dmdmd_gromacs examples. Please can you try again?

  2. Ardita Shkurti reporter

    Ok, I retried and it works now! I will update the installation instructions so as to run the examples in order for the new users to find testing straightforward!

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