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Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Pro...
When converting a primitive cell to a conventional one with `keep_site_properties=True` (https://github.com/materialsproject/pymatgen/pull/2349), the resulting properties are incorrect. **To Reproduce** In this example I mark each site with a different label...
# Describe the bug I am not an expert in XRD. An XRD expert on Twitter(https://bit.ly/3jhhoDi) pointed out that rough X-ray diffraction intensity calculations ignoring Debye-Waller factors are not valid....
```py from pymatgen.analysis.structure_analyzer import SpacegroupAnalyzer from pymatgen.core import Lattice, Structure structure = Structure( lattice=Lattice.cubic(3), species=("Fe", "Fe"), coords=((0, 0, 0), (0.5, 0.5, 0.5)), ) symmetrized_structure = SpacegroupAnalyzer(structure).get_symmetrized_structure() symmetrized_structure.to("dummy.json") ``` raises ```py...
**Describe the bug** The Critic2Caller.from_path method should read in the charge densities from a Vasp calculation (AECCAR0 and AECCAR2) to generate the a total electron density field. The script the...
In older versions of Pymatgen, there was a pymatgen.ext.jhu utility that would allow for generation of kpoints using the scheme from Mueller but it required access to a server (which...
**Describe the bug** A CVE-2022-42964 ReDOS vulnerability in GaussianInput has been reported in the GaussianInput.from_string method. An exponential ReDoS (Regular Expression Denial of Service) can be triggered in the pymatgen...
https://github.com/materialsproject/pymatgen/blob/b5eda8d3c343a6cb06c5cc02a34dbd30158637d1/pymatgen/util/plotting.py#L186-L329 If "plt" is returned, there is no object in it, only a class (`matplotlib.pyplot`) will be returned. If we change the return to "fig, ax", then the periodic_table can...
**Describe the bug** A clear and concise description of what the bug is. Chemical formulae-related items written by `CifWriter` do not comply with the specification. **To Reproduce** Steps to reproduce...
**Describe the bug** Critic2Caller crashes due to incorrect array shape. A second bug generates incorrect input to critic2 resulting in a critic2 syntax error that aborts the run. The corrected...
**Describe the bug** In the function get_interplnar_angle of module analysis/diffraction/tem.py, there are some typos that are circled in the attached screenshot and should be corrected as below. **To Reproduce** 1....
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Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Pro...