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Q-Chem:
QCInput
could handle JOBTYPE
better in various ways
#3481
opened Nov 21, 2023 by
Andrew-S-Rosen
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
[Feature Request]: SubstrateAnalyzer class does not save the oringinal vector orientation
#3459
opened Nov 7, 2023 by
jinlhr542
[Feature Request]: Vasprun.xml needs to be updated to be compatible vasp > 6.3
#3455
opened Nov 4, 2023 by
Jeff-oakley
Bug: MPSet/MagneticStructureEnumerator: different Magmoms/Spins in INCAR than those in the Structure/POSCAR
#3431
opened Oct 28, 2023 by
fraricci
Inconsistency in oriented_unit_cell when generating (001)/(010)/(100) surface
#3412
opened Oct 17, 2023 by
hezhengda
Thickness of generated slab is smaller than min_slab_size
bug
core
Pymatgen core
surfaces
Surface analysis
#3411
opened Oct 17, 2023 by
hezhengda
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
Bug with structure read from cif file
bug
io
Input/output functionality
#3373
opened Oct 4, 2023 by
epatyukova
[Bug]: Input/output functionality
needs discussion
Needs discussion to agree on actionable next steps
vasp
Vienna Ab initio Simulation Package
converged_ionic
does not account for stopped calculation
bug
io
#3341
opened Sep 19, 2023 by
R1j1t
2 of 4 tasks
[Bug]: Inconsistent behaviour with
get_symmetrized_structure
bug
#3340
opened Sep 18, 2023 by
kavanase
2 of 4 tasks
Changing MP Input Sets
discussion
vasp
Vienna Ab initio Simulation Package
#3322
opened Sep 13, 2023 by
matthewkuner
Support A new feature or improvement to an existing one
io
Input/output functionality
molecules
Molecule stuff
Molecule.from_str(SMILES)
without openbabel
enhancement
#3163
opened Jul 18, 2023 by
janosh
Issue with Structure.from_spacegroup
help
Q&A support-style issues
symmetry
Space groups and the like
#3115
opened Jun 29, 2023 by
emilannevelink
Bug in processing entries of GGA/GGA+U/R2SCAN scheme
analysis
Concerning pymatgen.analysis
mixing-schemes
About mixing energies from different DFT functionals
needs repro
Bug report that needs a reproduction
#3113
opened Jun 28, 2023 by
peikai
BandStructureSymmLine from MP cannot be serialized
api
Application programming interface
provenance
Data provenance
#3096
opened Jun 23, 2023 by
JaGeo
Error in writing Structure to cif file, when site species have "spin" property
#3065
opened Jun 13, 2023 by
kamronald
Error in Tensor symmetrization with certain monoclinic structures
#3059
opened Jun 12, 2023 by
matthewkuner
The definition of the method used to identify symmetry of crystal structure
#3058
opened Jun 12, 2023 by
HegemonyTao
Generate random ordered structures from disordered structure
feature request
Request for a new feature
#3049
opened Jun 6, 2023 by
exenGT
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