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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...
In [README.md](https://gitlab.com/triboteam/tribchem/-/blob/master/README.md?ref_type=heads) of tribchem, I noticed the following description [here](https://gitlab.com/triboteam/tribchem#fixing-some-issues-in-pymatgen): > "Fixing" some issues in pymatgen > > In our installation, we encountered an error due to partial incompatibility of...
### Feature Requested Right now, the Q-Chem `QCOutput` parser has a very rudimentary way of getting the version and only reports the major version, e.g. "6" instead of "6.1.1". It...
### Python version Python 3.11.x ### Pymatgen version 2023.12.18 ### Operating system version _No response_ ### Current behavior The `QCOutput` file parser does not parse a lot of the data...
### Feature Requested Hi! When would the pymatgen.io.pwscf support for symmetry be added? It would greatly reduce the computational complexity of the input files generated. ### Proposed Solution Implementing a...
Try to close #3465 ## Checklist - [x] Google format doc strings added. Check with `ruff`. - [x] Type annotations included. Check with `mypy`. - [x] Tests added for new...
### Problem I want to use different versions of GGA-tag in INCAR, e.g. PBEsol or revPBE, how to specify that in pymatgen? I didn't find the functionality of specifying functional_tags...
### Problem At the moment, all analysis in pourbaix_diagram.py assumes that we are operating under room temperature. As a result, we assume all free energies will have a prefactor of...
The `conda-forge` version of `pymatgen` is currently not compatible with `python` 3.12, even though this version is supported by pymatgen in general. Is it possible to update the conda build...
Problem When I try to instantiate a ```pymatgen.io.vasp.outputs.Locpot``` object from the file, I get an ```IndexError``` from the ```Species.from_str``` call. I am using pymatgen v2023.11.12. Example ``` Python 3.11.6 |...
## Problem ### Part 1 https://github.com/materialsproject/pymatgen/blob/c8154cd5c1591734795232b1c7be581417f270b5/pymatgen/io/qchem/inputs.py#L178-L188  The list of valid job types in `QCInput` does not include all the valid ones that Q-Chem takes. I must admit, I don't...
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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...