Pull requests: materialsproject/pymatgen
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Bump requests from 2.31.0 to 2.32.0
dependencies
Dependency issues and PRs
python
Pull requests that update Python code
#3842
opened May 21, 2024 by
dependabot
bot
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[Deprecation] Correct cases for memory units in
core.units and fix unit_type detection of FloatWithUnit.from_str
#3838
opened May 18, 2024 by
DanielYang59
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Revert to Continuous integration
housekeeping
Linting fixes, cleaning up and refactoring code
pytorch installation with uv in CI
ci
#3826
opened May 13, 2024 by
DanielYang59
•
Draft
Use
isclose over == for overlap position check in SlabGenerator.get_slabs
#3825
opened May 13, 2024 by
DanielYang59
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Improve unphysical (greater than 1) occupancy handling in
CifParser and add missing site label if not check_occu
#3819
opened May 11, 2024 by
DanielYang59
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[Deprecation] Replace
Element property is_rare_earth_metal with is_rare_earth to include Y and Sc
#3817
opened May 9, 2024 by
DanielYang59
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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
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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
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
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4 tasks done
Clarify misleading arg name
shift for SlabGenerator.get_slab
#3748
opened Apr 12, 2024 by
DanielYang59
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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
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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
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