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Pull requests: materialsproject/pymatgen
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Prevent unit test of
boltztrap2 from modifying files in place
#4095
opened Oct 4, 2024 by
DanielYang59
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1 task done
Correctly compute rotational symmetry number for D*h point group
#4093
opened Oct 3, 2024 by
afonari
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Bump webrick from 1.8.1 to 1.8.2 in /docs
dependencies
Dependency issues and PRs
ruby
Pull requests that update Ruby code
#4090
opened Oct 2, 2024 by
dependabot
bot
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Allow more than 20 terminal groups in CompoundPhaseDiagram
#4081
opened Sep 26, 2024 by
afonari
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Test source and binary (
.whl) distributions before release to PyPI
#4073
opened Sep 18, 2024 by
DanielYang59
•
Draft
Add support to LOBSTER >=5.0
enhancement
A new feature or improvement to an existing one
io
Input/output functionality
lobster
Lobster package (Local Orbital Basis Suite Towards Electronic-Structure Reconstruction)
#4065
opened Sep 13, 2024 by
naik-aakash
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10 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
Remove explicit declare of package-data
#4018
opened Aug 26, 2024 by
DanielYang59
•
Draft
1 of 2 tasks
is_subgroup() modifications in SpaceGroup and PointGroup
#3941
opened Jul 19, 2024 by
kaueltzen
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Revert to Continuous integration
housekeeping
Moving around or cleaning up old code/files
pytorch installation with uv in CI
ci
#3826
opened May 13, 2024 by
DanielYang59
•
Draft
1 of 3 tasks
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
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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