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Merge pull request #2580 from janosh/typo
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shyuep committed Jul 8, 2022
2 parents 81b5ec5 + f9d38df commit dccac34
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David Waroquiers, Xavier Gonze, Gian-Marco Rignanese, Cathrin Welker-Nieuwoudt, Frank Rosowski,
Michael Goebel, Stephan Schenk, Peter Degelmann, Rute Andre, Robert Glaum, and Geoffroy Hautier,
"Statistical analysis of coordination environments in oxides",
Chem. Mater., 2017, 29 (19), pp 83468360,
Chem. Mater., 2017, 29 (19), pp 8346-8360,
DOI: 10.1021/acs.chemmater.7b02766
D. Waroquiers, J. George, M. Horton, S. Schenk, K. A. Persson, G.-M. Rignanese, X. Gonze, G. Hautier
"ChemEnv: a fast and robust coordination environment identification tool",
Acta Cryst. B 2020, 76, pp 683695,
Acta Cryst. B 2020, 76, pp 683-695,
DOI: 10.1107/S2052520620007994
"""

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2 changes: 1 addition & 1 deletion pymatgen/analysis/chemenv/utils/defs_utils.py
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"\n"
"D. Waroquiers, J. George, M. Horton, S. Schenk, K. A. Persson, G.-M. Rignanese, X. Gonze, G. Hautier,\n"
'"ChemEnv: a fast and robust coordination environment identification tool",\n'
"Acta Cryst. B 2020, 76, pp 683695\n."
"Acta Cryst. B 2020, 76, pp 683-695\n."
"DOI: 10.1107/S2052520620007994\n"
)

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4 changes: 2 additions & 2 deletions pymatgen/analysis/chempot_diagram.py
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Todd, P. K., McDermott, M. J., Rom, C. L., Corrao, A. A., Denney, J. J., Dwaraknath,
S. S., Khalifah, P. G., Persson, K. A., & Neilson, J. R. (2021). Selectivity in
Yttrium Manganese Oxide Synthesis via Local Chemical Potentials in Hyperdimensional
Phase Space. Journal of the American Chemical Society, 143(37), 1518515194.
Phase Space. Journal of the American Chemical Society, 143(37), 15185-15194.
https://doi.org/10.1021/jacs.1c06229
Please also consider referencing the original 1999 paper by H. Yokokawa,
Expand Down Expand Up @@ -60,7 +60,7 @@ class ChemicalPotentialDiagram(MSONable):
Todd, P. K., McDermott, M. J., Rom, C. L., Corrao, A. A., Denney, J. J., Dwaraknath,
S. S., Khalifah, P. G., Persson, K. A., & Neilson, J. R. (2021). Selectivity in
Yttrium Manganese Oxide Synthesis via Local Chemical Potentials in Hyperdimensional
Phase Space. Journal of the American Chemical Society, 143(37), 1518515194.
Phase Space. Journal of the American Chemical Society, 143(37), 15185-15194.
https://doi.org/10.1021/jacs.1c06229
"""

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2 changes: 1 addition & 1 deletion pymatgen/analysis/functional_groups.py
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Expand Up @@ -129,7 +129,7 @@ def get_special_carbon(self, elements=None):
The conditions for marking carbon atoms are (quoted from Ertl):
"- atoms connected by non-aromatic double or triple bond to any
heteroatom
- atoms in nonaromatic carboncarbon double or triple bonds
- atoms in nonaromatic carbon-carbon double or triple bonds
- acetal carbons, i.e. sp3 carbons connected to two or more oxygens,
nitrogens or sulfurs; these O, N or S atoms must have only single bonds
- all atoms in oxirane, aziridine and thiirane rings"
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8 changes: 4 additions & 4 deletions pymatgen/analysis/interface_reactions.py
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(1) Richards, W. D., Miara, L. J., Wang, Y., Kim, J. C., & Ceder, G. (2015).
Interface stability in solid-state batteries. Chemistry of Materials, 28(1),
266273. https://doi.org/10.1021/acs.chemmater.5b04082
266-273. https://doi.org/10.1021/acs.chemmater.5b04082
(2) Xiao, Y., Wang, Y., Bo, S.-H., Kim, J. C., Miara, L. J., & Ceder, G. (2019).
Understanding interface stability in solid-state batteries.
Nature Reviews Materials, 5(2), 105126. https://doi.org/10.1038/s41578-019-0157-5
Nature Reviews Materials, 5(2), 105-126. https://doi.org/10.1038/s41578-019-0157-5
"""

Expand Down Expand Up @@ -62,11 +62,11 @@ class InterfacialReactivity(MSONable):
References:
Richards, W. D., Miara, L. J., Wang, Y., Kim, J. C., & Ceder, G. (2015).
Interface stability in solid-state batteries. Chemistry of Materials, 28(1),
266273. https://doi.org/10.1021/acs.chemmater.5b04082
266-273. https://doi.org/10.1021/acs.chemmater.5b04082
Xiao, Y., Wang, Y., Bo, S.-H., Kim, J. C., Miara, L. J., & Ceder, G. (2019).
Understanding interface stability in solid-state batteries.
Nature Reviews Materials, 5(2), 105126.
Nature Reviews Materials, 5(2), 105-126.
https://doi.org/10.1038/s41578-019-0157-5
"""

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4 changes: 2 additions & 2 deletions pymatgen/analysis/nmr.py
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Expand Up @@ -29,7 +29,7 @@ class ChemicalShielding(SquareTensor):
NMR Chemical shielding tensors
Three notations to describe chemical shielding tensor (RK Harris; Magn. Reson.
Chem. 2008, 46, 582598; DOI: 10.1002/mrc.2225) are supported.
Chem. 2008, 46, 582-598; DOI: 10.1002/mrc.2225) are supported.
Authors: Shyam Dwaraknath, Xiaohui Qu
"""
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pas = self.principal_axis_system
sigma_iso = pas.trace() / 3
omega = np.diag(pas)[2] - np.diag(pas)[0]
# There is a typo in equation 20 from Magn. Reson. Chem. 2008, 46, 582598, the sign is wrong.
# There is a typo in equation 20 from Magn. Reson. Chem. 2008, 46, 582-598, the sign is wrong.
# There correct order is presented in Solid State Nucl. Magn. Reson. 1993, 2, 285-288.
kappa = 3.0 * (np.diag(pas)[1] - sigma_iso) / omega
return self.MarylandNotation(sigma_iso, omega, kappa)
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4 changes: 2 additions & 2 deletions pymatgen/analysis/surface_analysis.py
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Expand Up @@ -14,7 +14,7 @@
Kang, S., Mo, Y., Ong, S. P., & Ceder, G. (2014). Nanoscale
stabilization of sodium oxides: Implications for Na-O2 batteries.
Nano Letters, 14(2), 10161020. https://doi.org/10.1021/nl404557w
Nano Letters, 14(2), 1016-1020. https://doi.org/10.1021/nl404557w
and
Expand Down Expand Up @@ -1728,7 +1728,7 @@ class NanoscaleStability:
Kang, S., Mo, Y., Ong, S. P., & Ceder, G. (2014). Nanoscale
stabilization of sodium oxides: Implications for Na-O2
batteries. Nano Letters, 14(2), 10161020.
batteries. Nano Letters, 14(2), 1016-1020.
https://doi.org/10.1021/nl404557w
.. attribute:: se_analyzers
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2 changes: 1 addition & 1 deletion pymatgen/analysis/xps.py
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Note that the atomic_subshell_photoionization_cross_sections.csv has been reparsed from the original compilation::
Yeh, J. J.; Lindau, I. Atomic Subshell Photoionization Cross Sections and Asymmetry Parameters: 1 ⩽ Z ⩽ 103.
Atomic Data and Nuclear Data Tables 1985, 32 (1), 1155. https://doi.org/10.1016/0092-640X(85)90016-6.
Atomic Data and Nuclear Data Tables 1985, 32 (1), 1-155. https://doi.org/10.1016/0092-640X(85)90016-6.
This version contains all detailed information for all orbitals.
"""
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2 changes: 1 addition & 1 deletion pymatgen/command_line/critic2_caller.py
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(https://doi.org/10.1016/j.cpc.2013.10.026)
A. Otero-de-la-Roza, M. A. Blanco, A. Martín Pendás and
V. Luaña, Comput. Phys. Commun. 180, 157166 (2009)
V. Luaña, Comput. Phys. Commun. 180, 157-166 (2009)
(https://doi.org/10.1016/j.cpc.2008.07.018)
"""

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4 changes: 2 additions & 2 deletions pymatgen/core/surface.py
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Expand Up @@ -13,7 +13,7 @@
as well as::
Sun, W.; Ceder, G. Efficient creation and convergence of surface slabs,
Surface Science, 2013, 617, 5359, doi:10.1016/j.susc.2013.05.016.
Surface Science, 2013, 617, 53-59, doi:10.1016/j.susc.2013.05.016.
"""

import copy
Expand Down Expand Up @@ -1422,7 +1422,7 @@ def __init__(self, initial_structure, min_slab_size, min_vacuum_size, reconstruc
Wood, E. A. (1964). Vocabulary of surface
crystallography. Journal of Applied Physics, 35(4),
13061312.
1306-1312.
"transformation_matrix" (numpy array): A 3x3 matrix to
transform the slab. Only the a and b lattice vectors
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2 changes: 1 addition & 1 deletion pymatgen/electronic_structure/boltztrap.py
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Expand Up @@ -1305,7 +1305,7 @@ def get_average_eff_mass(self, output="eigs", doping_levels=True):
X. (2014).
How Does Chemistry Influence Electron Effective Mass in Oxides?
A High-Throughput Computational Analysis. Chemistry of Materials,
26(19), 54475458. doi:10.1021/cm404079a
26(19), 5447-5458. doi:10.1021/cm404079a
or
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4 changes: 2 additions & 2 deletions pymatgen/entries/compatibility.py
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Expand Up @@ -871,7 +871,7 @@ def __init__(
https://doi.org/10.1038/s41598-021-94550-5
Jain, A. et al. Formation enthalpies by mixing GGA and GGA + U calculations.
Phys. Rev. B - Condens. Matter Mater. Phys. 84, 110 (2011).
Phys. Rev. B - Condens. Matter Mater. Phys. 84, 1-10 (2011).
"""
if compat_type not in ["GGA", "Advanced"]:
raise CompatibilityError(f"Invalid compat_type {compat_type}")
Expand Down Expand Up @@ -1198,7 +1198,7 @@ class MaterialsProjectAqueousCompatibility(Compatibility):
K.A. Persson, B. Waldwick, P. Lazic, G. Ceder, Prediction of solid-aqueous
equilibria: Scheme to combine first-principles calculations of solids with
experimental aqueous states, Phys. Rev. B - Condens. Matter Mater. Phys.
85 (2012) 112. doi:10.1103/PhysRevB.85.235438.
85 (2012) 1-12. doi:10.1103/PhysRevB.85.235438.
"""

def __init__(
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2 changes: 1 addition & 1 deletion pymatgen/ext/cod.py
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Expand Up @@ -22,7 +22,7 @@
Grazulis, S., Chateigner, D., Downs, R. T., Yokochi, A. T., Quiros, M.,
Lutterotti, L., Manakova, E., Butkus, J., Moeck, P. & Le Bail, A. (2009)
"Crystallography Open Database an open-access collection of crystal
"Crystallography Open Database - an open-access collection of crystal
structures". J. Appl. Cryst. 42, 726-729.
Downs, R. T. & Hall-Wallace, M. (2003) "The American Mineralogist Crystal
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2 changes: 1 addition & 1 deletion pymatgen/ext/matproj.py
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Expand Up @@ -1407,7 +1407,7 @@ def get_surface_data(self, material_id, miller_index=None, inc_structures=False)
Tran, R., Xu, Z., Radhakrishnan, B., Winston, D., Sun, W., Persson, K.
A., & Ong, S. P. (2016). Data Descripter: Surface energies of elemental
crystals. Scientific Data, 3(160080), 113.
crystals. Scientific Data, 3(160080), 1-13.
https://doi.org/10.1038/sdata.2016.80
Args:
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2 changes: 1 addition & 1 deletion pymatgen/io/vasp/sets.py
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Expand Up @@ -952,7 +952,7 @@ def __init__(self, structure, bandgap=0, **kwargs):
References:
[1] P. Wisesa, K.A. McGill, T. Mueller, Efficient generation of
generalized Monkhorst-Pack grids through the use of informatics,
Phys. Rev. B. 93 (2016) 110. doi:10.1103/PhysRevB.93.155109.
Phys. Rev. B. 93 (2016) 1-10. doi:10.1103/PhysRevB.93.155109.
"""
super().__init__(structure, MPScanRelaxSet.CONFIG, **kwargs)
self.bandgap = bandgap
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18 changes: 7 additions & 11 deletions pymatgen/symmetry/kpath.py
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Expand Up @@ -934,17 +934,13 @@ def trib(self):

class KPathSeek(KPathBase):
"""
This class looks for a path along high-symmetry lines in
the Brillouin sone.
It is based on Hinuma, Y., Pizzi, G., Kumagai, Y., Oba, F.,
& Tanaka, I. (2017). Band structure diagram paths based on
crystallography. Computational Materials Science, 128, 140–184.
https://doi.org/10.1016/j.commatsci.2016.10.015
It should be used with primitive structures that
comply with the definition given in the paper.
The symmetry is determined by spglib using the
SpacegroupAnalyzer class. k-points are generated using the
get_kpoints() method for the reciprocal cell basis defined in the paper.
This class looks for a path along high-symmetry lines in the Brillouin zone. It is based on
Hinuma, Y., Pizzi, G., Kumagai, Y., Oba, F., & Tanaka, I. (2017). Band structure diagram paths
based on crystallography. Computational Materials Science, 128, 140-184.
https://doi.org/10.1016/j.commatsci.2016.10.015. It should be used with primitive structures that
comply with the definition given in the paper. The symmetry is determined by spglib using the
SpacegroupAnalyzer class. k-points are generated using the get_kpoints() method for the
reciprocal cell basis defined in the paper.
"""

@requires(
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2 changes: 1 addition & 1 deletion pymatgen/symmetry/settings.py
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Expand Up @@ -55,7 +55,7 @@ def __init__(self, P, p):
between magnetic and non-magnetic settings.
See: International Tables for Crystallography (2016). Vol. A,
Chapter 1.5, pp. 75106.
Chapter 1.5, pp. 75-106.
"""
# using capital letters in violation of PEP8 to
# be consistent with variables in supplied reference,
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