materialsproject/pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
PythonNOASSERTION
Issues
- 4
- 1
- 0
determine crystal space group error
#3844 opened by baigeiguai - 2
Spacegroup P212121 does not give a valid pointgroup
#3735 opened by lopsided - 15
Argument `check_occu` is not working as intended (in `_get_structure` and `parse_structures`)
#3816 opened by KunhuanLiu - 0
Support parsing of NBANDS from a VASP OUTCAR file
#3843 opened by Andrew-S-Rosen - 0
Adapt LobsterSets to latest potcars
#3840 opened by JaGeo - 0
GaussianOutput.read_excitation_energies() method for obtaining TDDFT results ([(energie (eV), lambda (nm), oscillatory strength), ... ]) error
#3839 opened by xinglong-zhang - 0
Incorrect letter cases for memory in `core.units`
#3833 opened by DanielYang59 - 0
A minor document error in `POTCAR Setup`.
#3830 opened by hongyi-zhao - 0
Bug in `core.composition` comparison
#3815 opened by DanielYang59 - 0
- 0
Check inputs provided to MPRester functions
#3818 opened by tschaume - 0
Monthly issue metrics report
#3795 opened by github-actions - 0
Error in CP2K output parser structure parsing
#3809 opened by stevenkbennett - 0
[Dev] `datetime.datetime.utcnow()` deprecated and replacement breaks `strptime`
#3791 opened by DanielYang59 - 1
Overlayed subplots from `BSPlotterProjected.get_projected_plots_dots()` and `get_projected_plots_dots_patom_pmorb()`
#3760 opened by HERTZCAI - 3
- 3
StructureMatcher might be wrong when used to check if two structures are equal.
#3796 opened by usccolumbia - 1
`get_points_in_sphere()` has inconsistent return types
#3794 opened by fxcoudert - 0
Collect possible issues might come with Python 3.12
#3775 opened by DanielYang59 - 1
Periodic boundary condition is not considered in the interpolator of VolumetricData
#3787 opened by goodwilling - 5
[Dev] Multiple dependencies for CI missing
#3684 opened by DanielYang59 - 10
`atom_site_label` in CIF file are not unique
#3761 opened by fxcoudert - 0
- 6
- 7
- 13
- 2
- 10
New pymatgen version
#3744 opened by JaGeo - 14
OptimadeRester
#3753 opened by JaGeo - 4
- 0
Numerical instability in lattice matrix operations : get_slabs / StructureMatcher / _cart_dists
#3747 opened by misko - 5
The inconsistent results when finding the transformatoin matrix between two space groups using StructureMatcher and Bilbao Crystallographic Server IDENTIFY GROUP.
#3720 opened by hongyi-zhao - 2
create a hcp mg grain boundary mgΣ7[0001](0001) too many values to unpack (expected 3)
#3733 opened by TongaoY - 3
KPOINTS_OPT based one-shot calculation input files generation and the corresponding post-processing.
#3723 opened by hongyi-zhao - 2
[Dev] Some methods do not have proper types or names
#3708 opened by DanielYang59 - 0
- 0
- 5
- 1
Default settings of `Structure.relax()` fails to synchronize tensor locations (CPU/GPU) on GPU-enabled environments
#3715 opened by jsukpark - 0
- 2
- 2
[Dev] Unify all docstrings to Google-Styled
#3692 opened by DanielYang59 - 0
Incorrect Parsing of OSZICAR with VASP 6.3.2
#3699 opened by YunyeongChoi - 4
All the Potentials are not written properly
#3695 opened by aakhiltayal - 0
- 0
Ion.oxi_state_guesses fails for 'Br' or 'Br(aq)'
#3687 opened by rkingsbury - 0
Has the `CoherentInterfaceBuilder` class considered the issue of deduplication for equivalent structures?
#3683 opened by hongyi-zhao - 0
Create monolayer MoS2 from the bulk.
#3682 opened by hongyi-zhao