-
Notifications
You must be signed in to change notification settings - Fork 874
Pull requests: materialsproject/pymatgen
Author
Label
Projects
Milestones
Reviews
Assignee
Sort
Pull requests list
Minor update to make Needs more information from OP.
FermiDos more robust
awaiting user
#4240
opened Dec 29, 2024 by
kavanase
Loading…
Fix file existence check in ChargemolAnalysis to verify directory instead.
bug
#4226
opened Dec 16, 2024 by
lllangWV
Loading…
Deprecate
PymatgenTest, migrate pymatgen 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…
Avoid using full equality (
==) to compare float, avoid assert_array_equal compare float array
#4159
opened Nov 9, 2024 by
DanielYang59
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 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
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
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
Loading…
3 of 4 tasks
Previous Next
ProTip!
Find all pull requests that aren't related to any open issues with -linked:issue.