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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...
> MetalWalls (MW) is a molecular dynamics code dedicated to the modelling of electrochemical systems. Its main originality is the inclusion of a series of methods allowing to apply a...
Closes #2994. Here's a 1st swing at compressing all test files. Takes the total size of the `test_files` from ~900 MB to 243 MB (73 % reduction) using simple Gzip...
Change the "atom site type symbol", such that the element symbol is saved instead of the full species string (which includes site properties). This fixes Issue #3065, allowing for accurate...
Closes #3049.
## Summary Add cell_filter_kwargs to relax method that is passed to ExpCellFilter This extension allows us to e.g. relax lattice constant along particular directions, e.g., ``` structure.relax(cell_filter_kwargs={"mask": (1,1,0,0,0,1)})) ``` Then,...
Line 2288 ```py if dos: ``` change to ```py if isinstance(dos, CompleteDos): # Dos obj has no structure ``` The DOS object has no structure property, which causes error if...
## Summary In the function get_interplnar_angle of module analysis/diffraction/tem.py, there are some typos about the angels and index. ## Todo (if any) N/A ## Checklist Work-in-progress pull requests are encouraged,...
### Python version Python 3.11.5 ### Pymatgen version 2023.12.18 ### Operating system version _No response_ ### Current behavior Class DiscretizeOccupanciesTransformation in transformation/standard_transformation doesn't work correctly. discretize is not performed. ###...
### Problem In the `pymatgen/pymatgen/analysis/bond_valence.py` module in the two functions `calculate_bv_sum `and `calculate_bv_sum_unordered` there is an error in the value of `b` parameter of the BV equation. In the two...
### Python version Python 3.10.13 ### Pymatgen version Version: 2023.11.12 ### Operating system version Mac OSX 13.2.1 ### Current behavior ```Python I try to symmetrize a POSCAR file. The symmetrization...
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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...