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Issues list

SymmetrizedStructure.to(json) raises TypeError analysis Concerning pymatgen.analysis bug
#3018 opened May 28, 2023 by janosh
Spglib unable to obtain structure space group info, during magnetic structure enumeration bug symmetry Space groups and the like
#3006 opened May 23, 2023 by kamronald
38
[Bug]: Inconsistent behaviour with get_symmetrized_structure bug
#3340 opened Sep 18, 2023 by kavanase
2 of 4 tasks
4
Bug with structure read from cif file bug io Input/output functionality
#3373 opened Oct 4, 2023 by epatyukova
9
The multiprocessing pool does not work expectively when importing some modules from pymatgen bug needs investigation Needs further research to pinpoint cause of issue performance Some functionality is too slow or regressed pkg Package health and distribution related stuff
#3402 opened Oct 11, 2023 by TsumiNa
1
Thickness of generated slab is smaller than min_slab_size bug core Pymatgen core surfaces Surface analysis
#3411 opened Oct 17, 2023 by hezhengda
Bond Valence equation error analysis Concerning pymatgen.analysis bug needs discussion Needs discussion to agree on actionable next steps
#3480 opened Nov 19, 2023 by trioxane
14
[Bug]: converged_ionic does not account for stopped calculation bug io Input/output functionality needs discussion Needs discussion to agree on actionable next steps vasp Vienna Ab initio Simulation Package
#3341 opened Sep 19, 2023 by R1j1t
2 of 4 tasks
4
Q-Chem 6.1.1 breaks the QCOutput parser in many ways bug
#3578 opened Jan 24, 2024 by Andrew-S-Rosen
POTCAR setting problem bug
#3669 opened Mar 4, 2024 by lihaojie87
1
Ion.oxi_state_guesses fails for 'Br' or 'Br(aq)' bug
#3687 opened Mar 13, 2024 by rkingsbury
Issue with symmetrization (CifWrite) in newer pymatgen version bug
#3545 opened Jan 9, 2024 by deecadance
13
Bug on DiscretizeOccupanciesTransformation bug
#3605 opened Feb 6, 2024 by naoki-titech
Line mode and reciprocal density bug int MPHSEBSSet bug
#3607 opened Feb 6, 2024 by fraricci
2
Outcar class returns empty magnetization attribute when parsing OUTCAR file on Windows operating system bug
#4033 opened Sep 3, 2024 by KylinGuo
1
1
When reading in a POTCAR file with pymatgen.io.vasp.inputs.Potcar, the object can't distinguish between PBE_54 and PBE. bug
#3951 opened Jul 26, 2024 by nhew1994
6
Site property indexing in SymmetrizedStructure bug core Pymatgen core symmetry Space groups and the like
#3961 opened Aug 1, 2024 by kaueltzen
1
wrong number of atoms generated from cif file. bug
#3963 opened Aug 1, 2024 by JPBergsma
6
Function _semicircle_integral in class CrystalNN gives unwanted results bug
#3973 opened Aug 5, 2024 by nisse3000
2
Bug in pymatgen.analysis.reaction_calculator.ComputedReaction bug
#3983 opened Aug 9, 2024 by 1azyking
Cannot get element projected data bug
#3918 opened Jul 12, 2024 by Nick12-hub
get_band_structure_from_vasp_multiple_branches bug
#4060 opened Sep 11, 2024 by Nokimann
1
1
pymatgen fails to load MPRester bug
#4077 opened Sep 23, 2024 by jjkas
6
determine crystal space group error bug
#3844 opened May 23, 2024 by baigeiguai
1
Spacegroup P212121 does not give a valid pointgroup bug
#3735 opened Apr 3, 2024 by lopsided
1
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