materialsproject pymatgen issues

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.

https://pymatgen.org

Other

1.52k stars 867 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

Outputs - JDFTx IO Module

#4190 benrich37 opened 16 hours ago
0
Inputs - JDFTx IO Module

#4189 benrich37 opened 17 hours ago
0
Poscar.get_str() cartesian vs direct coords

#4188 Mikluki opened 19 hours ago
1
Addition of "valences" property to ElementBase and Species for mixed-valence ions

#4187 benrich37 opened 19 hours ago
0
CP2K input set creation (error with basis set/potential finding for given structure)

#4186 msiron-entalpic opened 2 days ago
1
Timeout in MagneticStructureEnumerator (and EnumlibAdaptor) does not work

#4185 fraricci opened 2 days ago
0
Default values replace the custom input ones in MagneticStructureEnumerator

#4184 fraricci opened 3 days ago
0
Compositions from weight str

#4183 CompRhys closed 3 days ago
1
Moved NUPDOWN from int_keys to float_keys

#4182 benjaminchen22 closed 4 days ago
1
Fix incorrect comparison logic and update tests

#4181 naik-aakash closed 4 days ago
7
[Breaking/Fix] Skip isotopes when iterating through `core.Element`

#4180 DanielYang59 opened 5 days ago
4
The inappropriate warnning info for `update_user_incar_settings`.

#4179 hongyi-zhao closed 3 days ago
3
Modify FHI-aims inputs to not use species string

#4177 tpurcell90 opened 6 days ago
4
Change XAS behavior under negative frequencies

#4176 esoteric-ephemera closed 4 days ago
2
Cleanup `codespell` ignore patterns

#4175 DanielYang59 closed 6 days ago
1
Clean up `CONTRIBUTING.md` docs and change `_is_named_isotope` `getattr` default value

#4174 DanielYang59 closed 6 days ago
0
What's the correct way to use the `MAGMOM`'s value when using MP API data?

#4173 hongyi-zhao opened 1 week ago
0
10 tests error out because they fail to find some files

#4172 yurivict opened 1 week ago
1
CP2K allow specifying default initial element magmoms

#4170 janosh closed 4 days ago
0
CP2K fixes

#4169 janosh closed 1 week ago
1
`matplotlib` test use non-interactive `agg` backend

#4168 DanielYang59 closed 1 week ago
0
Fix: BSPlotterProjected._Orbitals_SumOrbitals() method

#4167 ShengLin1001 opened 1 week ago
1
[BUG] Incorrect usage of `np.all() > tol` for element-wise value comparison

#4166 DanielYang59 closed 4 days ago
6
[BUG] Missing `()` in `electronic_structure.boltztrap.BoltztrapAnalyzer.get_extreme.is_isotropic`

#4165 DanielYang59 opened 1 week ago
0
Replace hard-coded `np.allclose/isclose` and `math.isclose` (for complex expression)

#4164 DanielYang59 closed 1 week ago
0
Clarify `util.string.formula_double_format` return type, fix using `int` to round to nearest int

#4163 DanielYang59 closed 1 week ago
0
A few functions use unrounded `float` as `dict` keys

#4162 DanielYang59 opened 1 week ago
0
coordination_geometry int64 indices breaks on 32-bit systems

#4161 drew-parsons opened 1 week ago
4
Clean up `io.vasp.outputs.Outcar` docstring

#4160 DanielYang59 opened 1 week ago
0
Avoid using full equality (`==`) to compare float, avoid `assert_array_equal` compare float array

#4159 DanielYang59 opened 1 week ago
0
tests use equality to compare floating point numbers

#4158 drew-parsons opened 2 weeks ago
1
Add informative error message to `SymmetryUndeterminedError`

#4155 kavanase closed 4 days ago
2
Fix `borg.hive.SimpleVaspToComputedEntryDrone.assimilate` ValueError when core file missing

#4154 DanielYang59 closed 1 week ago
0
pre-commit autoupdate

#4153 pre-commit-ci[bot] closed 1 week ago
0
Revert breaking `analysis.local_env` `default_op_params/cn_opt_params` rename

#4151 DanielYang59 closed 1 week ago
0
Added new Flag for `AutoOxiStateDecorationTransformation`

#4150 jmmshn closed 1 week ago
1
Monthly issue metrics report

#4149 github-actions[bot] opened 3 weeks ago
0
WIP: Fix consideration of translation symmetry for some (extremely rare) edge cases in LobsterEnv

#4148 JaGeo opened 3 weeks ago
0
Bump rexml from 3.3.6 to 3.3.9 in /docs

#4147 dependabot[bot] closed 3 weeks ago
0
Memory leak with `Chgcar.from_dict`

#4146 aryannsaha closed 3 weeks ago
3
Fixed execution of packmol in relative path.

#4145 davidwaroquiers closed 3 weeks ago
1
Some API from `scipy` is deprecated, no replacement inside `scipy`

#4144 DanielYang59 closed 3 weeks ago
1
Improve element mismatch handling with POTCAR for `Poscar.from_file/str`

#4143 DanielYang59 closed 1 week ago
3
Add a coerce formal charges method to openff code

#4142 orionarcher opened 3 weeks ago
1
VaspDoc.get_incar_tags: Use Mediawiki API

#4141 yantar92 closed 3 weeks ago
1
Poscar.from_file throws a cryptic error for VASP5-like POSCARs when POTCAR does not contain all the present elements

#4140 yantar92 closed 1 week ago
7
How to transform elastic constants after a change of basis with the help of pymatgen?

#4139 hongyi-zhao closed 3 weeks ago
1
Show `FutureWarning` and `DeprecationWarning` for `pytest`

#4138 DanielYang59 closed 1 week ago
0
Preprocess Structure Reduction Before Bulk Match

#4137 lan496 closed 1 week ago
2
Read INCAR `SYSTEM` as is, `check_params` use `proc_val`

#4136 DanielYang59 closed 1 week ago
3