Releases: materialsproject/pymatgen
Releases · materialsproject/pymatgen
v2022.5.18.1
- Initial support for parsing ML MD runs from vasprun.xml (@shyuep).
v2022.5.18
- Bug fix for sulfide_type. Sometimes symmetry analysis fails because of tolerance issues. A fallback to analyze all sites.
v2022.5.17
- PR #2518 from @JaGeo. Fixed wrong line in ICOHPLIST.lobster being read to assess whether orbitalwise interactions are included in these files.
- PR #2520 from @arosen93. Adds a new property to the
PointGroupAnalyzer
: the rotational symmetry number. - PR #2522 from @jmmshn. Fixes PD JSON serialization.
- PR #2514 from @qianchenqc. Replaced the IALGO tag with ALGO as recommended in the vasp documentation https://www.vasp.at/wiki/index.php/IALGO.
- PR #2404 from @nheinsdorf. Added a method that gets all the neighbors up a maximum distance for a Structure, and groups these 'bonds' according to their symmetry.
- PR #2509 from @jacksund Fix NMR Set.
v2022.4.26
- Fix dipole units in recent vasp versions (at least 6.3, maybe even before) (@@fraricci)
- Removed complex numbers from the definition of WSWQ (@jmmshn)
- MP database version logging is now no longer logged in the .pmgrc.yaml but rather in the .mprester.log.yaml.
This avoids the MPRester constantly rewriting a config file and causing users' pymatgen to completely fail.
v2022.4.19
Update docs
v2022.3.29
v2022.3.24
- Emergency bugfix release to fix circular import (@janosh)
v2022.3.22
- Support kwargs for ASE adaptor. (@arosen93)
- Fix for cation error in Lobster analysis. (@JaGeo)
- Major revampt of Abstract interface for Input classes in IO. (@rkingsbury)
v2022.3.7
- Add VASP WSWQ file parsing, PR #2439 from @jmmshn
- Improve chemical potential diagram plotting, PR #2447 from @mattmcdermott
- Update to Lobster calculation settings, PR #2434 from @JaGeo master
- Allow non-integer G-vector cut-off values when parsing WAVECAR, PR #2410 from @arosen93
- Fix for Structure.from_file when file is in YAML format from @janosh fix-structure-from-yml
- Update of linter configuration, PR #2440 from @janosh
- Update to ChemEnv citation, PR #2448 from @JaGeo
- Type annotation fix, PR #2432 from @janosh
- Documentation fix for Structure.apply_operation, PR #2433 from @janosh
- Add caching to compatibility classes as speed optimization, PR #2450 from @munrojm
This release was previously intended for v2022.2.25.
Important note: an update to a library that pymatgen depends upon has led to the
~/.pmgrc.yml configuration file being corrupted for many users. If you are affected,
you may need to re-generate this file. This issue should now be fixed and not re-occur.
v2022.2.25
[Update: This release did not make it to PyPI due to an error in the release process, see the new v2022.3.7 release instead.]
- Add VASP WSWQ file parsing, PR #2439 from @jmmshn
- Improve chemical potential diagram plotting, PR #2447 from @mattmcdermott
- Update to Lobster calculation settings, PR #2434 from @JaGeo master
- Allow non-integer G-vector cut-off values when parsing WAVECAR, PR #2410 from @arosen93
- Fix for Structure.from_file when file is in YAML format from @janosh
- Update of linter configuration, PR #2440 from @janosh
- Update to ChemEnv citation, PR #2448 from @JaGeo
- Type annotation fix, PR #2432 from @janosh
- Documentation fix for Structure.apply_operation, PR #2433 from @janosh