Releases: materialsproject/pymatgen
Releases · materialsproject/pymatgen
v3.2.3
- Massive update to abinit support. Note that pymatgen.io.abinitio has
been refactored to pymatgen.io.abinit. (Matteo, Setten) - NwOutput now supports parsing of Hessian Matrics (contributed by Xin
Chen) - Gaussian support now has the ability to read potential energy surface
v3.2.1
v3.2.0
v3.1.9
v3.1.8
v3.1.7
v3.1.5
v3.1.4
v3.1.3
- Major refactoring of pymatgen.io. Now, the io suffix is dropped from all io
classes. i.e., it is just pymatgen.io.vasp, not pymatgen.io.vaspio. Also, all
input sets have been moved within the relevant package, e.g.,
pymatgen.io.vasp.sets. All changes are backwards compatible for now. But
deprecation messages have been included which states that the stubs will be
removed in pymatgen 4.0. Pls migrate code when you see the deprecation
messages. - Make Composition.anonymized_formula truly chemistry independent (No A2B2
for peroxides or A2 for diatomic gasses) - Allowing CIF data_* header to be prefixed with spaces and tabulations.