Bump pymatgen from 2024.4.12 to 2024.8.9
Bumps pymatgen from 2024.4.12 to 2024.8.9.
Release notes
Sourced from pymatgen's releases.
v2024.8.9
- Revert bad split of sets.py, which broke downstream code.
🎉 New Features
- Add multiwfn QTAIM parsing capabilities by
@espottesmithin materialsproject/pymatgen#3926🐛 Bug Fixes
- Fix chemical system method for different oxidation states by
@danielzuegnerin materialsproject/pymatgen#3915- Fix coordination number bug by
@jmmshnin materialsproject/pymatgen#3954- Fix Ion formula parsing bug; add more special formulas by
@rkingsburyin materialsproject/pymatgen#3942- Dedup
numpydependency inpyprojectby@janoshin materialsproject/pymatgen#3970- test_graph: add filename only to pdf list by
@drew-parsonsin materialsproject/pymatgen#3972- Bugfix:
io.pwscf.PWInput.from_str()by@jsukparkin materialsproject/pymatgen#3931- Fix d2k function by
@tpurcell90in materialsproject/pymatgen#3932- Assign frame properties to molecule/structure when indexing trajectory by
@CompRhysin materialsproject/pymatgen#3979🛠 Enhancements
Element/Species: orderfull_electron_structureby energy by@rkingsburyin materialsproject/pymatgen#3944- Extend
CubicSupercelltransformation to also be able to look for orthorhombic cells by@JaGeoin materialsproject/pymatgen#3938- Allow custom
.pmgrc.yamllocation via newPMG_CONFIG_FILEenv var by@janoshin materialsproject/pymatgen#3949- Fix MPRester tests and access phonon properties from the new API without having
mp-apiinstalled. by@AntObiin materialsproject/pymatgen#3950- Adding Abinit magmoms from netCDF files to Structure.site_properties by
@gbruninin materialsproject/pymatgen#3936- Parallel Joblib Process Entries by
@CompRhysin materialsproject/pymatgen#3933- Add OPTIMADE adapter by
@ml-evsin materialsproject/pymatgen#3876- Check Inputs to Trajectory. by
@CompRhysin materialsproject/pymatgen#3978📖 Documentation
- Replace expired BoltzTraP link by
@DanielYang59in materialsproject/pymatgen#3929- Correct method
get_projection_on_elementsdocstring underProcarclass by@DanielYang59in materialsproject/pymatgen#3945🧹 House-Keeping
- Split VASP input sets into submodules by
@janoshin materialsproject/pymatgen#3865🚧 CI
- Install some optional dependencies in CI by
@DanielYang59in materialsproject/pymatgen#3786💡 Refactoring
- Fix
Incarcheck_paramsforUniontype by@DanielYang59in materialsproject/pymatgen#3958🏥 Package Health
- build against NPY2 by
@njzjzin materialsproject/pymatgen#3894🏷️ Type Hints
... (truncated)
Changelog
Sourced from pymatgen's changelog.
v2024.8.9
- Revert bad split of sets.py, which broke downstream code.
v2024.8.8
🎉 New Features
- Add multiwfn QTAIM parsing capabilities by
@espottesmithin materialsproject/pymatgen#3926🐛 Bug Fixes
- Fix chemical system method for different oxidation states by
@danielzuegnerin materialsproject/pymatgen#3915- Fix coordination number bug by
@jmmshnin materialsproject/pymatgen#3954- Fix Ion formula parsing bug; add more special formulas by
@rkingsburyin materialsproject/pymatgen#3942- Dedup
numpydependency inpyprojectby@janoshin materialsproject/pymatgen#3970- test_graph: add filename only to pdf list by
@drew-parsonsin materialsproject/pymatgen#3972- Bugfix:
io.pwscf.PWInput.from_str()by@jsukparkin materialsproject/pymatgen#3931- Fix d2k function by
@tpurcell90in materialsproject/pymatgen#3932- Assign frame properties to molecule/structure when indexing trajectory by
@CompRhysin materialsproject/pymatgen#3979🛠 Enhancements
Element/Species: orderfull_electron_structureby energy by@rkingsburyin materialsproject/pymatgen#3944- Extend
CubicSupercelltransformation to also be able to look for orthorhombic cells by@JaGeoin materialsproject/pymatgen#3938- Allow custom
.pmgrc.yamllocation via newPMG_CONFIG_FILEenv var by@janoshin materialsproject/pymatgen#3949- Fix MPRester tests and access phonon properties from the new API without having
mp-apiinstalled. by@AntObiin materialsproject/pymatgen#3950- Adding Abinit magmoms from netCDF files to Structure.site_properties by
@gbruninin materialsproject/pymatgen#3936- Parallel Joblib Process Entries by
@CompRhysin materialsproject/pymatgen#3933- Add OPTIMADE adapter by
@ml-evsin materialsproject/pymatgen#3876- Check Inputs to Trajectory. by
@CompRhysin materialsproject/pymatgen#3978📖 Documentation
- Replace expired BoltzTraP link by
@DanielYang59in materialsproject/pymatgen#3929- Correct method
get_projection_on_elementsdocstring underProcarclass by@DanielYang59in materialsproject/pymatgen#3945🧹 House-Keeping
- Split VASP input sets into submodules by
@janoshin materialsproject/pymatgen#3865🚧 CI
- Install some optional dependencies in CI by
@DanielYang59in materialsproject/pymatgen#3786💡 Refactoring
- Fix
Incarcheck_paramsforUniontype by@DanielYang59in materialsproject/pymatgen#3958🏥 Package Health
... (truncated)
Commits
1ac6c68Update docsd3526bcUpdate changelog.636165bAdd back missing sets.py file.f1eb364Revert "Split VASP input sets into submodules (#3865)" (#3989)6db6111Revert "Add fdint install."aab9092Add fdint install.9703a1cBypass COD for Structure.from_id when COD is down.a277a54Fix timeout error checking.2adfe8fSkip openff tests if openbabel is not present.289d281Updating Ternary and Quaternary Plots (#3948)- Additional commits viewable in compare view
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Summary by CodeRabbit
-
New Features
- Extended compatibility for the
pymatgenlibrary, allowing the use of newer versions up to but not including2024.8.10, enhancing functionality and access to recent updates.
- Extended compatibility for the
-
Chores
- Updated version constraints in the package configuration to ensure stability while accommodating newer library versions.
Walkthrough
The changes involve an update to the version constraint for the pymatgen dependency in the setup.py file. The upper limit has been revised from <2024.8.8 to <2024.8.10, allowing for compatibility with newer versions of the library while excluding versions beyond 2024.8.10.
Changes
| Files | Change Summary |
|---|---|
| setup.py | Updated install_requires for pymatgen from pymatgen>=2024.2.20,<2024.8.8 to pymatgen>=2024.2.20,<2024.8.10. |
Poem
In the meadow, I hop with glee,
New versions ofpymatgencome to me!
With each update, I dance and play,
Bugs fixed and features brightening the day.
Oh, what joy in the code I see,
A happy rabbit, so wild and free! 🐰✨
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@dependabot rebase
Superseded by #317.