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jmmshn committed Feb 9, 2024
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Expand Up @@ -15,6 +15,17 @@ While the ``atomate2`` automation framework is not required for this code to be
to adopt the ``atomate2`` framework as it contains codified "best practices" for running defect calculations
as well as orchestrating the running of calculations and storing the results.

The package serves as an object-oriented interface to defect physics and is capable of generating a list of
non-equivalent defect objects directly from the Materials Project API.

.. code-block:: python
from pymatgen.analysis.defects.generators import ChargeInterstitialGenerator, generate_all_native_defects
from pymatgen.ext.matproj import MPRester
with MPRester() as mpr:
chgcar = mpr.get_charge_density_from_material_id("mp-804")
for defect in generate_all_native_defects(chgcar):
print(defect)
Non-exhaustive list of features:
--------------------------------
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