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Pull requests: materialsproject/pymatgen
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[WIP] Better input set generator and sets for io.lammps
#4368
opened Apr 19, 2025 by
vir-k01
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fix(outputs.py): handle missing trailing newline in ICOHPLIST.lobster
#4350
opened Apr 4, 2025 by
alibh95
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4 tasks
Updated vasp input sets with MPSurfaceSet from atomate1
#4287
opened Feb 11, 2025 by
abhardwaj73
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Draft: Use external Package for FHI-aims IO interface
#4260
opened Jan 23, 2025 by
tpurcell90
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4 tasks
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 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
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 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
Add F* diagram generator to pymatgen
analysis
Concerning pymatgen.analysis
enhancement
A new feature or improvement to an existing one
needs testing
PRs that are not ready to merge due to lacking tests
#3277
opened Aug 28, 2023 by
jonathanjdenney
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3 of 4 tasks
Bugfix for Vasprun reading with POTCAR for chemical shift calculations
fix
Bug fix PRs
io
Input/output functionality
vasp
Vienna Ab initio Simulation Package
#3204
opened Aug 2, 2023 by
MichaelWolloch
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[WIP] Add I/O interface with Metalwalls
feature
PRs with new features, not enhancements to existing features
io
Input/output functionality
needs testing
PRs that are not ready to merge due to lacking tests
#3193
opened Jul 29, 2023 by
chiang-yuan
•
Draft
37 of 60 tasks
Compress test files
tests
Issues with or changes to the pymatgen test suite
#3132
opened Jul 5, 2023 by
janosh
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Bug fix: change CifWriter to save only the element symbol, and not the entire species string
fix
Bug fix PRs
io
Input/output functionality
needs testing
PRs that are not ready to merge due to lacking tests
#3071
opened Jun 15, 2023 by
kamronald
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4 tasks
Add A new feature or improvement to an existing one
needs testing
PRs that are not ready to merge due to lacking tests
Structure.sublattices and class RandomStructureTransformation to standard_transformations.py
enhancement
#3057
opened Jun 10, 2023 by
exenGT
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Add cell_filter_kwargs to relax method that is passed to ExpCellFilter
needs testing
PRs that are not ready to merge due to lacking tests
#2956
opened Apr 29, 2023 by
yuuukuma
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3 of 4 tasks
Fix typo in equation that computes interplanar angels
needs testing
PRs that are not ready to merge due to lacking tests
#2780
opened Dec 21, 2022 by
EurusWei
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4 tasks
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