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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...
Both studies (cited below) that describe the development of high-throughput XANES workflows state that the 'RPA' method was chosen for screening of the core-hole potential. However `MPXANESSet.yaml` uses the default...
With the latest version 2022.9.21, the following: ``` from pymatgen.util.serialization import SlotPickleMixin ``` leads to the error `ImportError: cannot import name 'SlotPickleMixin' from 'pymatgen.util.serialization'`. I obtained this while I was...
https://github.com/materialsproject/pymatgen/blob/722ea4648bbcd9e792991e51365fed5b78eba3f4/pymatgen/io/vasp/outputs.py#L5509 Currently, there are two Waveder objects basically accomplish the same thing be just have two different constructor methods. They also cannot be serialized since their `__init__` requires the filename....
Hi, I've used pymatgen almost 2 years ago and especially the dopant suggestion feature from pymatgen, but pymatgen has been updated some times and my code is not running anymore....
```python from pymatgen.symmetry.analyzer import SpacegroupAnalyzer from matbench.bench import MatbenchBenchmark ## ---------------------------------------------------------------------------- def get_matbench_task(name): mb = MatbenchBenchmark(autoload=False) task = mb.tasks_map[f'matbench_{name}'] task.load() return task ## ---------------------------------------------------------------------------- df = get_matbench_task('log_gvrh').df s = df['structure'][1117]...
**Describe the bug** A clear and concise description of what the bug is. Bader seems to run normally, but fails stating a file does not exist. The details are below....
### Feature Requested Not only fatband plots with lobster and VASP should be covered. ### Proposed Solution Use POSCAR.lobster instead of vasprun.xml, POSCAR.lobster will be used. Efermi can be read...
## Summary Lobster now also has options to compute multi-center interactions. This leads to a different format of the COBICAR.lobster (e.g., no average COBI is included) and the labels of...
### Python version Python 3.10.8 ### Pymatgen version The latest ### Operating system version _No response_ ### Current behavior The index of the SFAC block (second column) is not compatible...
Multiple external dependencies are missing from test setup, including: - [x] `mcsqs`: not planned (https://github.com/materialsproject/pymatgen/issues/3684#issuecomment-1988998112) - [x] `icet`: not planned (https://github.com/materialsproject/pymatgen/issues/3684#issuecomment-1987687507) - [x] `emmet`: not planned (https://github.com/materialsproject/pymatgen/issues/3684#issuecomment-1987690470) - [x] `Open...
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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...