-
Notifications
You must be signed in to change notification settings - Fork 887
Pull requests: materialsproject/pymatgen
Author
Label
Projects
Milestones
Reviews
Assignee
Sort
Pull requests list
GibbsComputedStructureEntry update to handle float temperature values
#4324
opened Mar 14, 2025 by
slee-lab
Loading…
4 tasks
[Breaking]
from_ase_atoms constructor for (I)Structure/(I)Molecule returns the corresponding type
#4321
opened Mar 11, 2025 by
DanielYang59
Loading…
1 task done
Make dict representation of
SymmetrizedStructure MSONable
#4296
opened Feb 19, 2025 by
DanielYang59
Loading…
1 task done
Updated vasp input sets with MPSurfaceSet from atomate1
#4287
opened Feb 11, 2025 by
abhardwaj73
Loading…
Draft: Use external Package for FHI-aims IO interface
#4260
opened Jan 23, 2025 by
tpurcell90
Loading…
4 tasks
Fix file existence check in ChargemolAnalysis to verify directory instead.
bug
#4226
opened Dec 16, 2024 by
lllangWV
Loading…
Deprecate
PymatgenTest, migrate tests to pytest from unittest
#4212
opened Dec 1, 2024 by
DanielYang59
Loading…
2 tasks done
Fix: BSPlotterProjected._Orbitals_SumOrbitals() method
#4167
opened Nov 12, 2024 by
ShengLin1001
Loading…
Add a coerce formal charges method to openff code
#4142
opened Oct 27, 2024 by
orionarcher
Loading…
4 tasks done
Fix
monty imports, enhance test for Outcar parser to cover uncompressed format
#4068
opened Sep 15, 2024 by
DanielYang59
Loading…
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
Loading…
1 task
Remove explicit declare of package-data
#4018
opened Aug 26, 2024 by
DanielYang59
Loading…
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
Loading…
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
Loading…
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
Loading…
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
Previous Next
ProTip!
Type g p on any issue or pull request to go back to the pull request listing page.