pymatgen
pymatgen copied to clipboard
materialsproject
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...
Hello, I hope you will find this message in good health. I trying to load the spin-orbit coupling WAVCAR but failed. I got the following error message: Traceback (most recent...
Hi, I have been using the `ChargeInsertionAnalyzer` class and realized that within the `get_label` function, we first select the desired data with average charge density below the maximum threshold from...
Could it manually enter high symmetry point information when I draw energy band?In fact I have Dirac points (k and k') inside the input KPOINTS file, which prevents my energy...
As far as I can tell, the current versions of `pymatgen` support the traditional non-lattice XYZ from Open Babel. I just implemented initial support for "extended XYZ" in Avogadro2 -...
## Summary Added f* diagram generator. ## Additional dependencies introduced (if any) * List all new dependencies needed and justify why. While adding dependencies that bring significantly useful functionality is...
**Describe the bug** The get_conventional_standard_structure() method of pymatgen.symmetry.analyzer.SpacegroupAnalyzer class changes the atomic connection of mp-644693. **To Reproduce** 1. get the structure of mp-644693 by calling s=get_structure_by_materials_id('mp-644693') of pymatgen.ext.matproj.MPRestrer class 2....
**Is your feature request related to a problem? Please describe.** In `cif`s (e.g., from the Cambridge Crystallographic Database) one sometimes finds symbols for common isotopes such as Tritium (`T`) or...
**Describe the bug** Conflict between blake and flake8 settings. **To Reproduce** Steps to reproduce the behavior: 1. Commit changes with `git commit` 2. pre-commit is triggered 3. black (I think)...
An example is shown here: https://github.com/materialsproject/pymatgen/blob/04beca9af8e575005a40117f1779f1d464c0a697/pymatgen/entries/computed_entries.py#L49 I think these should be removed from any MSONable init function since they don't play well with database and model validation. I'm currently just...
Hello, The defects package in Pymatgen doesn't seem to be aware of the PBE + U correction terms used in the Materials Project for certain transition metal compounds. Supposing that...
Metadata
Owner
Metadata
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...