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materialsproject
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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
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Fix dict equality check with numpy array
#4086
DanielYang59
opened
1 hour ago
0
`pymatgen.analysis.structure_matcher.StructureMatcher.fit()` does not work properly on structures with `selective_dynamics` property
#4085
yutoml
opened
15 hours ago
1
Fix usage of `strict=True` for `zip` in `cp2k.outputs`
#4084
DanielYang59
opened
1 day ago
0
Fix bug with species defaults
#4083
tpurcell90
opened
2 days ago
0
SLME Bug Fixes
#4082
kavanase
closed
3 days ago
2
Allow more than 20 terminal groups in CompoundPhaseDiagram
#4081
afonari
opened
3 days ago
0
Parsing cp2k output fails after v2024.8.9 release.
#4079
msiron-entalpic
opened
4 days ago
1
JDFTx IO module
#4078
benrich37
opened
5 days ago
2
pymatgen fails to load MPRester
#4077
jjkas
opened
6 days ago
6
Install `BoltzTraP2` directly through `uv`
#4076
DanielYang59
opened
1 week ago
1
More Flexible `Vasprun` Parsing
#4075
kavanase
opened
1 week ago
0
return `bool` instead of `np.bool_`
#4074
jmmshn
closed
5 days ago
7
Test source and binary (`.whl`) distributions before release to PyPI
#4073
DanielYang59
opened
1 week ago
0
fix chempot_diagram
#4072
yang-ruoxi
closed
1 week ago
4
Fix: fixed electronic step check with algo = exact and nelm = 1
#4071
yanghan234
closed
1 week ago
2
fix phase diagram break from 41e6d99
#4070
yang-ruoxi
closed
1 week ago
12
Update addons.md
#4069
AndySAnker
closed
1 week ago
0
Test `monty` fix for reverse readline
#4068
DanielYang59
opened
2 weeks ago
0
Fix all `ruff` DOC202
#4067
janosh
closed
2 weeks ago
0
[WIP] Add support to LOBSTER >=5.0
#4065
naik-aakash
opened
2 weeks ago
5
Fix `ruff` PERF401
#4064
janosh
opened
2 weeks ago
0
(Not) Use `setup-uv` in CI tests workflow
#4063
DanielYang59
closed
2 weeks ago
5
Fix branch directory check in `io.vasp.outputs.get_band_structure_from_vasp_multiple_branches`
#4061
DanielYang59
opened
2 weeks ago
0
get_band_structure_from_vasp_multiple_branches
#4060
Nokimann
opened
2 weeks ago
1
Use distinct names for artifacts
#4059
ab5424
closed
2 weeks ago
3
Fix `apply_operation(fractional=True)`
#4057
kavanase
closed
2 weeks ago
2
[Dev/Docs] Automate docs generation and exclude HTML from VCS
#4056
DanielYang59
opened
3 weeks ago
0
Fix typo in `Cp2kOutput.parse_hirshfeld` `add_site_property("hirshf[i->'']eld")`
#4055
janosh
closed
3 weeks ago
0
Make AimsSpeciesFile a dataclass
#4054
tpurcell90
closed
3 weeks ago
0
Avoid importing namespace package `pymatgen` directly
#4053
DanielYang59
closed
3 weeks ago
4
Fix in-place `VaspInput.incar` updates having no effect if `incar` is dict (not `Incar` instance)
#4052
janosh
closed
3 weeks ago
1
pymatgen no "_init_.py" file
#4050
YXT996
closed
3 weeks ago
1
pymatgen no "_init_.py" file
#4049
YXT996
closed
3 weeks ago
6
BUG: INCAR Updates not working
#4051
JaGeo
closed
3 weeks ago
4
Pascal-case `PMG_VASP_PSP_DIR_Error`
#4048
janosh
closed
3 weeks ago
0
`ValueErrors` in the `CoherentInterfaceBuilder`
#4047
nightroxide
closed
3 weeks ago
1
[BUG] Entire `BoltztrapPlotter` is broken
#4045
DanielYang59
opened
3 weeks ago
0
Use `astral-sh/setup-uv` in CI
#4044
janosh
closed
2 weeks ago
1
Free energy correction
#4043
shyuep
opened
3 weeks ago
0
[Enhancement] Update `incar_parameters.json` file under `io.vasp`
#4042
DanielYang59
opened
3 weeks ago
0
[Enhancement] Enable `terminate_on_match` for `Outcar` parser
#4041
DanielYang59
opened
3 weeks ago
0
[CI] Unit test of `boltztrap2` generate files inplace
#4040
DanielYang59
opened
3 weeks ago
0
Fix incorrect attribute name in `Lobster.outputs.Cohpcar` docstring
#4039
DanielYang59
closed
3 weeks ago
2
[Doc/Dev] Off-by-one errors for line numbers in documentation `source`
#4038
DanielYang59
opened
3 weeks ago
0
Bump actions/download-artifact from 3 to 4.1.7 in /.github/workflows
#4037
dependabot[bot]
closed
3 weeks ago
1
add LRU cache to structure matcher
#4036
kbuma
closed
3 weeks ago
9
Fix `ruff` PLC0206 and PLR6104
#4035
janosh
closed
3 weeks ago
0
Fix `LNONCOLLINEAR` match in `Outcar` parser
#4034
DanielYang59
closed
3 weeks ago
5
Outcar class returns empty magnetization attribute when parsing OUTCAR file on Windows operating system
#4033
KylinGuo
opened
3 weeks ago
1
Fix missing `/src` in doc links to source code
#4032
DanielYang59
closed
3 weeks ago
2
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