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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...
This might be useful for future plotting codes such as the periodic heatmap plotter. It may be useful to have interactive features for the periodic heatmap to compete with some...
# Summary Allows passing of a `low_symmetry_system` keyword argument to `FEFFDictSet` which skips the `SpacegroupAnalyzer` runs in constructing the header. # Comments * Frankly I think the entire feature should...
I have the following structure of CO on a Rh surface. When using `CrystalNN()` on a surface Rh atom without an adsorbate, I get a coordination number of 9. When...
The docs for [`MPRester.get_entries_in_chemsys()`](https://github.com/janosh/pymatgen/blob/cb7620d5488b41798791f3f8ed7229bed9b5071d/pymatgen/ext/matproj.py#L863) and `MPRester.get_entry_by_material_id()` seem to be incorrect: https://github.com/janosh/pymatgen/blob/cb7620d5488b41798791f3f8ed7229bed9b5071d/pymatgen/ext/matproj.py#L887-L891 ```py inc_structure (str): If None, entries returned are ComputedEntries. If inc_structure="final", ComputedStructureEntries with final structures are returned. Otherwise, ComputedStructureEntries...
## Summary Tentative fix for rotating tensorial properties for tetragonal systems. ## TODO (if any) * Need to add data for testing tetragonal system that previously failed * Fix an...
@shyuep What's your stance on converting `pymatgen` tests from `unittest` to `pytest`? I find `pytest`'s functional style to be more concise and easier to read than `unittest`.
**Is your feature request related to a problem? Please describe.** Using `StructureMatcher` repeatedly causes a large overhead (in my use-case, ~40 hrs to check the performance of a generative benchmark...
## Summary Additions to `QCInput` and `QChemDictSet` needed to support the new CMIRS implicit solvent model and the isodensity implementation of SS(V)PE. See relevant Q-Chem manual pages: - https://manual.q-chem.com/latest/subsec_PCM_job_control.html -...
**Describe the bug** when I use the BSDosPlotter model to draw BAND and DOS figure,I am fail with a “band = cast(list[float], band)” . then I modified the code with...
I'm testing a methodology where the ordering of the lattice paramaters matters, is is possibel to rearrange a b and c?
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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...