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Python 3 conversion #27
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Relaxation was tested along with the get_pdos
function and the extract_total_potential
function.
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if self.convergence is None: | ||
self.conv_thr = 1e-6/rydberg | ||
self.conv_thr = 1e-6 / Rydberg |
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Constraints removed in favor of ASE values (the same to 5th decimal place)
J = Jlist[i], | ||
U_alpha = U_alphalist[i]) | ||
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self.specdict[s] = utils.SpecObject( |
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Camel Case for SpecObject python class naming convention.
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def read_2d_grid(self, stream, log): |
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This function isn't called at all. I removed it, but can add it back if necessary.
x = stream.readline() | ||
data = [] | ||
ntotal = np.prod(n) | ||
while len(data) < ntotal: |
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Change from np.fromfile to loop which accomplishes the same effect. The bytes stdout from the subprocess command was not being handled correctly.
Significant changes for Python3 compatibility:
aggressive autopep8 and yapf formatting changes for readability.