Closed rafwiewiora closed 7 years ago
You guys know this already, but just for reference - Py3 error from the workshop:
In [2]: from pyemma.datasets import get_multi_temperature_data, get_umbrella_sampling_data In [3]: mt_data = get_multi_temperature_data() --------------------------------------------------------------------------- TypeError Traceback (most recent call last) <ipython-input-3-959ba897a85c> in <module>() ----> 1 mt_data = get_multi_temperature_data() /cbio/jclab/home/rafal.wiewiora/anaconda3/lib/python3.6/site-packages/pyemma/datasets/api.py in get_multi_temperature_data(kt0, kt1, length0, length1, n0, n1) 110 given in kT, lengths in arbitrary units. 111 ''' --> 112 dws = _DWS() 113 mt_data = dws.mt_sample( 114 kt0=kt0, kt1=kt1, length0=length0, length1=length1, n0=n0, n1=n1) /cbio/jclab/home/rafal.wiewiora/anaconda3/lib/python3.6/site-packages/pyemma/datasets/double_well_thermo.py in __init__(self) 35 edges = _np.linspace(self.xmin, self.xmax, self.nstates + 1) 36 self.x = 0.5 * (edges[1:] + edges[:-1]) ---> 37 epot = self.potential(self.x) 38 self.pi = _np.exp(-epot) 39 self.pi[:] = self.pi / self.pi.sum() /cbio/jclab/home/rafal.wiewiora/anaconda3/lib/python3.6/site-packages/pyemma/datasets/double_well_thermo.py in potential(self, x, kt, kbias, xbias) 55 return 0.0 56 def potential(self, x, kt=1.0, kbias=None, xbias=None): ---> 57 return (self._potential(x) + self._bias(x, kbias, xbias)) / kt 58 def mcmc(self, xinit, length, kt=1.0, kbias=None, xbias=None, stride=None): 59 xtraj = _np.zeros(shape=(length + 1,), dtype=_np.float64) TypeError: unsupported operand type(s) for +: 'map' and 'float'
the map function needs to be wrapped in a list or tuple in Python3.
You guys know this already, but just for reference - Py3 error from the workshop: