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Pull requests: materialsproject/pymatgen
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Fix P1 SymmOp string for
CifParser.get_symops
#4279
opened Feb 2, 2025 by
DanielYang59
•
Draft
1 task
[Breaking] Fix valence electron configuration parsing for
PotcarSingle.electron_configuration
#4278
opened Feb 1, 2025 by
DanielYang59
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2 tasks done
Fix timeout in
command_line.enumlib_caller.EnumlibAdaptor
#4276
opened Jan 29, 2025 by
DanielYang59
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1 task done
Fix default
transformation_kwargs in analysis.magnetism.analyze.MagneticStructureEnumerator
#4275
opened Jan 29, 2025 by
DanielYang59
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Move
occ_tol to init in OrderDisorderedStructureTransformation
#4274
opened Jan 28, 2025 by
Tinaatucsd
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3 of 4 tasks
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
Add support for parsing orbital moments from OUTCAR
enhancement
A new feature or improvement to an existing one
io
Input/output functionality
vasp
Vienna Ab initio Simulation Package
#3463
opened Nov 9, 2023 by
oashour
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4 tasks done
Q-Chem initial_hessian handling
enhancement
A new feature or improvement to an existing one
io
Input/output functionality
molecules
Molecule stuff
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