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How to transform elastic constants after a change of basis with the help of pymatgen?
#4139
opened Oct 26, 2024 by
hongyi-zhao
assimilate method in SimpleVaspToComputedEntryDrone is not raising ValueError
bug
#4132
opened Oct 23, 2024 by
igor-s-tan
Add CUDA functionality to A new feature or improvement to an existing one
parse_lammps_dumps
to allow for NVIDIA GPU support when analyzing large dump files.
enhancement
#4125
opened Oct 19, 2024 by
kimiaGF
Vampire_interface (pymatgen/analysis/magnetism/heisenberg.py:323:)
bug
#4112
opened Oct 15, 2024 by
ghlam14
Glob logic with
bader_analysis_from_path
is error-prone
bug
#4089
opened Oct 1, 2024 by
Andrew-S-Rosen
More Flexible A new feature or improvement to an existing one
Vasprun
Parsing
enhancement
#4075
opened Sep 20, 2024 by
kavanase
Fix Help wanted
linting
Linting and quality assurance
ruff
PERF401
help wanted
#4064
opened Sep 13, 2024 by
janosh
[Dev/Docs] Automate docs generation and exclude HTML from VCS
best practice
Discussion/changes of best practices
ci
Continuous integration
docs
Documentation, examples, user guides
#4056
opened Sep 9, 2024 by
DanielYang59
2 tasks
[BUG] Entire PRs and issues about pymatgen plotting functionality
BoltztrapPlotter
is broken
bug
data viz
#4045
opened Sep 6, 2024 by
DanielYang59
Free energy correction
enhancement
A new feature or improvement to an existing one
#4043
opened Sep 5, 2024 by
shyuep
[Enhancement] Update Request for a new feature
io
Input/output functionality
vasp
Vienna Ab initio Simulation Package
incar_parameters.json
file under io.vasp
feature request
#4042
opened Sep 5, 2024 by
DanielYang59
[Doc/Dev] Off-by-one errors for line numbers in documentation Documentation, examples, user guides
needs investigation
Needs further research to pinpoint cause of issue
source
bug
docs
#4038
opened Sep 4, 2024 by
DanielYang59
Outcar class returns empty magnetization attribute when parsing OUTCAR file on Windows operating system
bug
#4033
opened Sep 3, 2024 by
KylinGuo
[Dev/CI] Check for accessibility of hyperlinks in CI
ci
Continuous integration
docs
Documentation, examples, user guides
linting
Linting and quality assurance
ux
User experience
#4024
opened Aug 30, 2024 by
DanielYang59
Support for LOBSTER 5.1.0 outputs parsing
enhancement
A new feature or improvement to an existing one
#4019
opened Aug 26, 2024 by
naik-aakash
Generating unique displacements with EnumLibAdaptor
enhancement
A new feature or improvement to an existing one
#4008
opened Aug 20, 2024 by
nhew1994
[CI] Multiple unit tests failing for
openbabel
related functions on Windows
#4007
opened Aug 20, 2024 by
DanielYang59
Bug in pymatgen.analysis.reaction_calculator.ComputedReaction
bug
#3983
opened Aug 9, 2024 by
1azyking
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