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Pull requests: materialsproject/pymatgen
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Bugfix: Structure/ase.Atoms interconversion side effects
#4297
opened Feb 19, 2025 by
wolearyc
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2 of 4 tasks
Make dict representation of
SymmetrizedStructure MSONable
#4296
opened Feb 19, 2025 by
DanielYang59
•
Draft
1 task
Pass
kwargs to IStructure.to method in JSON format
#4295
opened Feb 19, 2025 by
DanielYang59
•
Draft
Bump nokogiri from 1.16.5 to 1.18.3 in /docs
dependencies
Dependency issues and PRs
ruby
Pull requests that update Ruby code
#4294
opened Feb 19, 2025 by
dependabot
bot
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Updated vasp input sets with MPSurfaceSet from atomate1
#4287
opened Feb 11, 2025 by
abhardwaj73
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Add method to get the Pearson symbol to SpaceGroupAnalyzer
#4281
opened Feb 4, 2025 by
CompRhys
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4 tasks done
Draft: Use external Package for FHI-aims IO interface
#4260
opened Jan 23, 2025 by
tpurcell90
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4 tasks
Fix file existence check in ChargemolAnalysis to verify directory instead.
bug
#4226
opened Dec 16, 2024 by
lllangWV
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Deprecate
PymatgenTest, migrate tests to pytest from unittest
#4212
opened Dec 1, 2024 by
DanielYang59
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2 tasks done
Fix: BSPlotterProjected._Orbitals_SumOrbitals() method
#4167
opened Nov 12, 2024 by
ShengLin1001
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Add a coerce formal charges method to openff code
#4142
opened Oct 27, 2024 by
orionarcher
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4 tasks done
Fix
monty imports, enhance test for Outcar parser to cover uncompressed format
#4068
opened Sep 15, 2024 by
DanielYang59
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1 task done
Fix branch directory check in Electronic structure functionality related
fix
Bug fix PRs
io.vasp.outputs.get_band_structure_from_vasp_multiple_branches
electronic structure
#4061
opened Sep 11, 2024 by
DanielYang59
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1 task
Remove explicit declare of package-data
#4018
opened Aug 26, 2024 by
DanielYang59
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2 tasks done
bugfix: chargemol runtime directory and Concerning pymatgen.analysis
charge
Electric charge analysis, partitioning, integrations, etc.
fix
Bug fix PRs
needs testing
PRs that are not ready to merge due to lacking tests
os.path.exists fix
analysis
#3778
opened Apr 21, 2024 by
chiang-yuan
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2 of 3 tasks
WIP: Adding support for reading vaspwave.h5 in Wavecar and Chgcar class
enhancement
A new feature or improvement to an existing one
io
Input/output functionality
vasp
Vienna Ab initio Simulation Package
#3768
opened Apr 18, 2024 by
Shibu778
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4 tasks done
Add support for vaspout.h5, improvements to potcar handling
feature
PRs with new features, not enhancements to existing features
io
Input/output functionality
vasp
Vienna Ab initio Simulation Package
#3680
opened Mar 9, 2024 by
esoteric-ephemera
•
Draft
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