Bump pymatgen from 2023.7.17 to 2024.2.20
Bumps pymatgen from 2023.7.17 to 2024.2.20.
Release notes
Sourced from pymatgen's releases.
v2024.2.20
What's Changed
This release addresses an important security issue that might affect some users of pymatgen who are parsing untrusted user input, for example a server using pymatgen to parse a user-uploaded CIF file. More information is available in the associated CVE. Thank you to
William Khem-Marquez (@SteakEnthusiast)for the discovery and responsible disclosure of this issue.🐛 Bug Fixes
- Revert back
TransformedStructure.__getattr__by@mjwenin materialsproject/pymatgen#3617- Fixed Incar object to allow for ML_MODE vasp tag by
@davidwaroquiersin materialsproject/pymatgen#3625- Add missing
MPSCANRelaxSet.yamlparameters and alphabetize by@Andrew-S-Rosenin materialsproject/pymatgen#3615- Fix
bader_analysis_from_pathusing warning as file path and reinstate test by@janoshin materialsproject/pymatgen#3632🛠 Enhancements
- Breaking: fix SubstrateAnalyzer film + substrate vectors not using original crystal coordinates by
@jinlhr542in materialsproject/pymatgen#3572- Handle invalid selective dynamics info in POSCAR by
@DanielYang59in materialsproject/pymatgen#3539- Return
selffrom allSiteCollection/Structure/Moleculein-place modification methods by@janoshin materialsproject/pymatgen#3623- Make the POTCAR setup instructions clearer by
@Andrew-S-Rosenin materialsproject/pymatgen#3630🧹 House-Keeping
- Refactors + types + fix doc string returns to use Google format by
@janoshin materialsproject/pymatgen#3620🚀 Performance
- Speeding up
get_nn_infoin local_env.py by@ftherrienin materialsproject/pymatgen#3635💥 Breaking Changes
- Lobsterenv improvements by
@naik-aakashin materialsproject/pymatgen#3624🤷♂️ Other Changes
- Fix URL joining in OptimadeRester by
@rdamaralin materialsproject/pymatgen#3613- Create a
CODEOWNERSby@Andrew-S-Rosenin materialsproject/pymatgen#3616- Adds support for an
MSONAtomsclass that's anMSONableform of an ASEAtomsobject by@Andrew-S-Rosenin materialsproject/pymatgen#3619- Lobster io improvements by
@naik-aakashin materialsproject/pymatgen#3627New Contributors
@jinlhr542made their first contribution in materialsproject/pymatgen#3572@rdamaralmade their first contribution in materialsproject/pymatgen#3613@ftherrienmade their first contribution in materialsproject/pymatgen#3635Full Changelog: https://github.com/materialsproject/pymatgen/compare/v2024.2.8...v2024.2.20
v2024.2.8
What's Changed
🐛 Bug Fixes
- Fix
Vasprun.get_potcarssearch method; tweak fake POTCARs by@esoteric-ephemerain materialsproject/pymatgen#3587🛠 Enhancements
- Aims input sets by
@tpurcell90in materialsproject/pymatgen#3482- Add
SiteCollection.reduced_formulaproperty by@janoshin materialsproject/pymatgen#3610
... (truncated)
Changelog
Sourced from pymatgen's changelog.
v2024.2.20
This release addresses an important security issue that might affect some users of pymatgen who are parsing untrusted user input, for example a server using pymatgen to parse a user-uploaded CIF file. More information is available in the associated CVE. Thank you to
William Khem-Marquez (@SteakEnthusiast)for the discovery and responsible disclosure of this issue.🐛 Bug Fixes
- Revert back
TransformedStructure.__getattr__by@mjwenin materialsproject/pymatgen#3617- Fixed Incar object to allow for ML_MODE vasp tag by
@davidwaroquiersin materialsproject/pymatgen#3625- Add missing
MPSCANRelaxSet.yamlparameters and alphabetize by@Andrew-S-Rosenin materialsproject/pymatgen#3615- Fix
bader_analysis_from_pathusing warning as file path and reinstate test by@janoshin materialsproject/pymatgen#3632🛠 Enhancements
- Breaking: fix SubstrateAnalyzer film + substrate vectors not using original crystal coordinates by
@jinlhr542in materialsproject/pymatgen#3572- Handle invalid selective dynamics info in POSCAR by
@DanielYang59in materialsproject/pymatgen#3539- Return
selffrom allSiteCollection/Structure/Moleculein-place modification methods by@janoshin materialsproject/pymatgen#3623- Make the POTCAR setup instructions clearer by
@Andrew-S-Rosenin materialsproject/pymatgen#3630🧹 House-Keeping
- Refactors + types + fix doc string returns to use Google format by
@janoshin materialsproject/pymatgen#3620🚀 Performance
- Speeding up
get_nn_infoin local_env.py by@ftherrienin materialsproject/pymatgen#3635💥 Breaking Changes
- Lobsterenv improvements by
@naik-aakashin materialsproject/pymatgen#3624🤷♂️ Other Changes
- Fix URL joining in OptimadeRester by
@rdamaralin materialsproject/pymatgen#3613- Create a
CODEOWNERSby@Andrew-S-Rosenin materialsproject/pymatgen#3616- Adds support for an
MSONAtomsclass that's anMSONableform of an ASEAtomsobject by@Andrew-S-Rosenin materialsproject/pymatgen#3619- Lobster io improvements by
@naik-aakashin materialsproject/pymatgen#3627New Contributors
@jinlhr542made their first contribution in materialsproject/pymatgen#3572@rdamaralmade their first contribution in materialsproject/pymatgen#3613@ftherrienmade their first contribution in materialsproject/pymatgen#3635Full Changelog: https://github.com/materialsproject/pymatgen/compare/v2024.2.8...v2024.2.20
v2024.2.8
🐛 Bug Fixes
- Fix
Vasprun.get_potcarssearch method; tweak fake POTCARs by@esoteric-ephemerain materialsproject/pymatgen#3587
... (truncated)
Commits
013ccb5v2024.2.20bde66a4v2024.2.2038b9b58Speeding upget_nn_infoin local_env.py (#3635)bd88e0d[WIP] Lobsterenv improvements (#3624)ff45527Fixbader_analysis_from_pathusing warning as file path and reinstate test ...5514ff5Make the POTCAR setup instructions clearer (#3630)170c701Add missingMPSCANRelaxSet.yamlparameters and alphabetize (#3615)d44363eFixed Incar object to allow for ML_MODE vasp tag (#3625)988da0cFix NotImplementedError messages in InputSet subclasses0f474f6Lobster io improvements (#3627)- Additional commits viewable in compare view
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