pymatgen
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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...
Provide any example files that are needed to reproduce the error, especially if the bug pertains to parsing of a file. **Expected behavior** Properly return with a Critic2Caller object. **Screenshots**...
**Describe the bug** The example given in the documentation making use of `pymatgen.analysis.defects.core.Interstitial` seems to be outdated or incorrect. Following the example shown on the installation page yields to the...
## Summary Uses some code from the MIT-licensed [sumo](https://github.com/SMTG-UCL/sumo/blob/master/sumo/io/castep.py) implementation by @ajjackson, [used with permission](https://github.com/SMTG-UCL/sumo/pull/61#issuecomment-567632927) (thank you!). I've re-worked the .cell implementation to make it more consistent with other parts...
I'd like to be able to embed one structure inside another. Roughly speaking, some of the sites should match exactly, while others may be quite different. The application that I...
## Summary Added MagneticSpacegroupAnalyzer that given a magnetic structure * finds all magnetic spacegroup operations * determines the magnetic spacegroup * can return the magnetic pointgroup * can compute all...
**Is your feature request related to a problem? Please describe.** It would be nice to be able to pass `matplotlib` axes objects to `PDPlotter` when using the `matplotlib` backend such...
Right now, the unit tests are not being run for a number of those requiring certain cmd line utilities. (see recent tests). 1. mcsqs 2. critic2 3. aconvasp 4. zeo...
I think we should try to get at least the core aspects of pymatgen typed. Here are some thoughts: 1. Numpy 1.20 has introduced the numpy.typing.ArrayLike type, which we can...
The code might have an issue. https://github.com/materialsproject/pymatgen/blob/4f906e3578cc20372ff4f12fcda9db3aaebec975/pymatgen/analysis/path_finder.py#L388 I used a Si CHGCAR and ran ``` from pymatgen.analysis.path_finder import StaticPotential sp = StaticPotential(chgcar.structure, pot=chgcar.data['total']) sp.gaussian_smear(r=2) sp.get_v().shape ``` This should return an...
**Describe the bug** pymatgen 2020.1.28 fails to identify proper point group with pymatgen.symmetry.analyzer.PointGroupAnalyzer **To Reproduce** 1. Create a file called `Cluster_H.xyz` with this content: https://gist.github.com/fxcoudert/def477b148e95b8cad61804e26e89271 2. Run the following code:...
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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...