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Minor doc fixes.
Former-commit-id: 7f89933e1a12c4ece9454f349de6a3211e806579 [formerly e2578eb] Former-commit-id: 74e15e1b8b43c844aed9984448af574d2fe0f052
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2 files changed

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pymatgen/analysis/bond_valence.py

Lines changed: 2 additions & 13 deletions
Original file line numberDiff line numberDiff line change
@@ -142,19 +142,6 @@ class BVAnalyzer(object):
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3) The oxidation states are then ranked in order of decreasing probability
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and the oxidation state combination that result in a charge neutral cell
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is selected.
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Args:
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symm_tol (float): Symmetry tolerance used to determine which sites are
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symmetrically equivalent. Set to 0 to turn off symmetry.
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max_radius (float): Maximum radius in Angstrom used to find nearest
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neighbors.
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max_permutations (int): The maximum number of permutations of
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oxidation states to test.
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distance_scale_factor:
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A scale factor to be applied. This is useful for scaling
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distances, esp in the case of calculation-relaxed structures
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which may tend to under (GGA) or over bind (LDA). The default
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of 1.015 works for GGA. For experimental structure, set this to 1.
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"""
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CHARGE_NEUTRALITY_TOLERANCE = 0.00001
@@ -164,6 +151,8 @@ def __init__(self, symm_tol=0.1, max_radius=4, max_permutations=100000,
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charge_neutrality_tolerance=CHARGE_NEUTRALITY_TOLERANCE,
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forbidden_species=None):
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"""
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Initializes the BV analyzer, with useful defaults.
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Args:
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symm_tol:
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Symmetry tolerance used to determine which sites are

pymatgen/phasediagram/plotter.py

Lines changed: 12 additions & 12 deletions
Original file line numberDiff line numberDiff line change
@@ -51,12 +51,12 @@ def pd_plot_data(self):
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Returns:
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(lines, stable_entries, unstable_entries):
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- lines is a list of list of coordinates for lines in the PD.
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- stable_entries is a {coordinate : entry} for each stable node
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in the phase diagram. (Each coordinate can only have one
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stable phase)
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- unstable_entries is a {entry: coordinates} for all unstable
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nodes in the phase diagram.
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- lines is a list of list of coordinates for lines in the PD.
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- stable_entries is a {coordinate : entry} for each stable node
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in the phase diagram. (Each coordinate can only have one
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stable phase)
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- unstable_entries is a {entry: coordinates} for all unstable
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nodes in the phase diagram.
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"""
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pd = self._pd
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entries = pd.qhull_entries
@@ -576,12 +576,12 @@ def order_phase_diagram(lines, stable_entries, unstable_entries, ordering):
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Returns:
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(newlines, newstable_entries, newunstable_entries):
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- newlines is a list of list of coordinates for lines in the PD.
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- newstable_entries is a {coordinate : entry} for each stable node
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in the phase diagram. (Each coordinate can only have one
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stable phase)
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- newunstable_entries is a {entry: coordinates} for all unstable
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nodes in the phase diagram.
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- newlines is a list of list of coordinates for lines in the PD.
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- newstable_entries is a {coordinate : entry} for each stable node
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in the phase diagram. (Each coordinate can only have one
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stable phase)
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- newunstable_entries is a {entry: coordinates} for all unstable
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nodes in the phase diagram.
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"""
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yup = -1000.0
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xleft = 1000.0

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