Pymatgen

Latest version: v2024.6.10

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2021.3.5

Not secure
* Backwards incompatible changes in v2021.3.4 have been removed. Instead another semantic version v2022.0.0 has been
released. Future critical bug fixes will be backported to v2021.x.x, but the main line of development will occur on
v2022.0.0 onwards.

2021.3.4

Not secure
* **Backwards incompatible**: Pymatgen root imports have been removed from
v2021.3.4 in preparation for a change to a more modular, extensible
architecture that will allow more developers to contribute.

If your existing code uses `from pymatgen import <something>`, you will need to make
modifications. The easiest way is to use an IDE to run a Search and Replace.
First, replace any `from pymatgen import MPRester` with
`from pymatgen.ext.matproj import MPRester`. Then, replace
`from pymatgen import` with `from pymatgen.core import`. Alternatively, if you
are using a Mac command line, you can do::

find . -name '_.py' | xargs sed -i "" 's/from pymatgen import MPRester/from pymatgen.ext.matproj import MPRester/g'
find . -name '_.py' | xargs sed -i "" 's/from pymatgen import/from pymatgen.core import/g'

From a Linux command line, you can do::

find . -name '_.py' | xargs sed -i 's/from pymatgen import MPRester/from pymatgen.ext.matproj import MPRester/g'
find . -name '_.py' | xargs sed -i 's/from pymatgen import/from pymatgen.core import/g'

This should resolve most import errors and only a few more modifications may
need to be done by hand.

Specifically, the following "convenience imports" have been removed in favor of
their canonical import::

from pymatgen import Composition now "from pymatgen.core.composition import Composition"
from pymatgen import Lattice now "from pymatgen.core.lattice import Lattice"
from pymatgen import SymmOp now "from pymatgen.core.operations import SymmOp"
from pymatgen import DummySpecie, DummySpecies, Element, Specie, Species now "from pymatgen.core.periodic_table ..."
from pymatgen import PeriodicSite, Site now "from pymatgen.core.sites ..."
from pymatgen import IMolecule, IStructure, Molecule, Structure now "from pymatgen.core.structure ..."
from pymatgen import ArrayWithUnit, FloatWithUnit, Unit now "from pymatgen.core.units ..."
from pymatgen import Orbital, Spin now "from pymatgen.electronic_structure.core ..."
from pymatgen import MPRester now "from pymatgen.ext.matproj ..."

2021.3.3

Not secure
* **Backwards incompatible**: pymatgen.SETTINGS have been moved to
pymatgen.settings.SETTINGS. In general, this should not lead to many breakages
since most of these settings are used within pymatgen itself.
* **Backwards incompatible**: pymatgen.loadfn and get_structure_from_mp have been
removed since no one was using them.
* critic2_caller has been refactored. (samblau)
* Improved hash for Composition (CompRhys)
* Fixes Outcar parsing for VASP 6.2.0. (MichaelWolloch)
* Allow None for Gaussian functional, bset, charge and multiplicity (eimrek)

2021.2.16

Not secure
* Add a new interface to OPTIMADE-compliant APIs in pymatgen.ext.optimade (mkhorton, 2066)
* Addresses missing text file, all_cg.txt, in package
* Note that a previous released increased the suggested minimum numpy version and suggested minimum Python version
* Previous release also dropped support for aconvasp since this the interface has not been maintained

2021.2.14

Not secure
* Misc bug fixes.

2021.2.12

* Misc bug fixes.

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