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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...
**Describe the bug** For a `structure` with decorated atomic charges, I would expect `LammpsData.from_structure(structure, atom_style='charge')` to read the atom charges from the `structure`. However, this is not the case and...
I'm trying to get condensed structure of stable materials from Materials Project using Robocrystellographer. But I'm getting this error `Value ERROR: No Voronoi neighbours found for site - try increasing...
**Describe the bug** The BruteForceOrderMatching class in the molecule_matcher module appears to return erroneous results for simple molecule matching examples (ie with 2 molecule, with some simple transformations between them)....
I have been trying to save the output of plotter.get_pourbaix_plot. Earlier I could simply putthe pyplot object in a PDFPages objects like below to save the figure. However, due to...
**Describe the bug** The output of `Composition.formula` and `Composition.reduced_formula` is counterintuitive for formulas listed in [`special_formulas`](https://github.com/materialsproject/pymatgen/blob/937eff5cc83febdea57258c0488a5b81cb550506/pymatgen/core/composition.py#L78), especially diatomic gases. In addition, the output of `reduced_formula` is not correct for `Ion`...
`SpacegroupAnalyzer.get_symmetrized_structure()` weird results on structures with magnetic moments
If I query a structure with magnetic moments defined i.e. `mp-1228485` and run it through `SpacegroupAnalyzer` then call `get_symmetrized_structure()` it returns ``` SymmetrizedStructure Full Formula (Al12 Cr4 O24) Reduced Formula:...
**Describe the bug** V+2 and V+3 species do not appear on our `PourbaixDiagram` for vanadium, even though several credible sources indicate that they should. This shortcoming was reported by an...
The costdb_elements.csv is vastly outdated, especially for metal prices. If we look at Rh today, its currently at $600000/kg compared to the $20000/kg price obtained from WolframAlpha in 2013, about...
**Describe the bug** Structure.to() method ignores the parent path of filename for certain file formats, say, .xsf format. For example, in the following scenario, ```python struct = Structure(...) struct.to(filename="/path/to/struct.ext") ```...
## Summary Include a summary of major changes in bullet points: * add a ine to include the case where the eigenval corresponds to non spin polarized
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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...