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SymmetrizedStructure.to(json) raises TypeError

analysisConcerning pymatgen.analysisConcerning pymatgen.analysis

bug

Status: Open.

#3018 In materialsproject/pymatgen;

· janosh opened on May 28, 2023

Thickness of generated slab is smaller than min_slab_size

bug

corePymatgen corePymatgen core

surfacesSurface analysisSurface analysis

Status: Open.

#3411 In materialsproject/pymatgen;

· hezhengda opened on Oct 17, 2023

Error when initializing Vasprun when LDAUL/J or MAGMOM exception triggers

bug

Status: Open.

#3622 In materialsproject/pymatgen;

· fyalcin opened on Feb 13, 2024

Q-Chem 6.1.1 breaks the QCOutput parser in many ways

bug

Status: Open.

#3578 In materialsproject/pymatgen;

· Andrew-S-Rosen opened on Jan 24, 2024

Bug on DiscretizeOccupanciesTransformation

bug

Status: Open.

#3605 In materialsproject/pymatgen;

· naoki-titech opened on Feb 6, 2024

Duplicate atom generated with Structure.from_spacegroup

bug

Status: Open.

#3721 In materialsproject/pymatgen;

· LindaHung-TRI opened on Mar 28, 2024

Unexpected Tokenizing error when using parse_lammps_dumps

bug

Status: Open.

#3719 In materialsproject/pymatgen;

· kimiaGF opened on Mar 27, 2024

Bug in pymatgen.analysis.reaction_calculator.ComputedReaction

bug

Status: Open.

#3983 In materialsproject/pymatgen;

· 1azyking opened on Aug 9, 2024

Cannot get element projected data

bug

Status: Open.

#3918 In materialsproject/pymatgen;

· Nick12-hub opened on Jul 12, 2024

Slab termination in coherent_interfaces.py

bug

Status: Open.

#3854 In materialsproject/pymatgen;

· lilithean opened on Jun 2, 2024

GaussianOutput.read_excitation_energies() method for obtaining TDDFT results ([(energie (eV), lambda (nm), oscillatory strength), ... ]) error

bug

Status: Open.

#3839 In materialsproject/pymatgen;

· xinglong-zhang opened on May 20, 2024

Ion.oxi_state_guesses fails for 'Br' or 'Br(aq)'

bug

Status: Open.

#3687 In materialsproject/pymatgen;

· rkingsbury opened on Mar 13, 2024