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Fix GKCI import problem (theochem#87)
Fix import issue from changes to C ext module for PyPI
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pyci/gkci.py

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@@ -16,9 +16,10 @@
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r"""PyCI Griebel-Knapek CI module."""
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import numpy as np
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from scipy.special import gammaln, polygamma
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import pyci._pyci as pyci
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from pyci.utility import odometer_one_spin, odometer_two_spin
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__all__ = [
@@ -73,9 +74,9 @@ def add_gkci(wfn, t=-0.5, p=1.0, mode="cntsp", dim=3, energies=None, width=None)
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# Run odometer algorithm
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if isinstance(wfn, (pyci.doci_wfn, pyci.genci_wfn)):
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pyci.odometer_one_spin(wfn, cost=nodes, qmax=q_max, t=t)
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odometer_one_spin(wfn, cost=nodes, qmax=q_max, t=t)
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elif isinstance(wfn, pyci.fullci_wfn):
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pyci.odometer_two_spin(wfn, cost=nodes, qmax=q_max, t=t)
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odometer_two_spin(wfn, cost=nodes, qmax=q_max, t=t)
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else:
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raise TypeError(f"invalid `wfn` type `{type(wfn)}`; must be `pyci.wavefunction`")
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