Pull requests: materialsproject/pymatgen
Author
Label
Projects
Milestones
Reviews
Assignee
Sort
Pull requests list
Adapt to the latest version of PWmat output file
enhancement
A new feature or improvement to an existing one
io
Input/output functionality
needs testing
PRs that are not ready to merge due to lacking tests
#3823
opened May 12, 2024 by
lhycms
Loading…
4 tasks
Improve occupancy (greater than 1) handling in
CifParser
#3819
opened May 11, 2024 by
DanielYang59
Loading…
[Breaking] Include Scandium (Sc) and Yttrium (Y) as rare earth metals for
Element
#3817
opened May 9, 2024 by
DanielYang59
•
Draft
Add Breaking change
ecosystem
Concerning the larger pymatgen ecosystem
needs discussion
Needs discussion to agree on actionable next steps
strict_anions option to MaterialsProject2020Compatibility
breaking
#3803
opened May 3, 2024 by
mkhorton
Loading…
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
Add type annotations for Input/output functionality
types
Type all the things
vasp
Vienna Ab initio Simulation Package
io.vasp.outputs
io
#3776
opened Apr 21, 2024 by
DanielYang59
•
Draft
WIP: Adding support for reading vaspwave.h5 in Wavecar and Chgcar class
#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
ChargemolAnalysis auto-download atomic densities if not found
analysis
#3465
opened Nov 9, 2023 by
janosh
Loading…
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
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
Loading…
[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 about the pymatgen test suite
#3132
opened Jul 5, 2023 by
janosh
Loading…
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
Loading…
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
Loading…
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
Loading…
3 of 4 tasks
BUG FIX: BSDOSPlotter.get_plot
fix
Bug fix PRs
needs testing
PRs that are not ready to merge due to lacking tests
#2913
opened Mar 27, 2023 by
m3lab-zzl
Loading…
Previous Next
ProTip!
Follow long discussions with comments:>50.