pymatgen

pymatgen copied to clipboard

The current `py.typed` setup does not seem ideal

8

### Problem I am using `mypy` on a package with Pymatgen as a dependency and am getting back the following even though there is a `py.typed` marker in the base...

Andrew-S-Rosen

Bug: MPSet/MagneticStructureEnumerator: different Magmoms/Spins in INCAR than those in the Structure/POSCAR

5

I noticed this bug while ago while using the MagWF in atomate and discussed it with @mkhorton at that time. I see that this bug is still present in the...

fraricci

[Bug]: Inconsistent behaviour with `get_symmetrized_structure`

4

### Email (Optional) [email protected] ### Version v2023.9.2 ### Which OS(es) are you using? - [X] MacOS - [ ] Windows - [ ] Linux ### What happened? When using `SpacegroupAnalyzer.get_symmetrized_structure()`,...

kavanase

### Problem In the SlabGenerator class, the vectors used to do lattice matching were extracted from the slab model made by the SlabGenerator. This reorient the vectors and in this...

jinlhr542

Bug with structure read from cif file

9

Structure with collection code 133424 from ICSD (Pr Sm Pb Si2 S8) is read incorrectly by `Structure.from_file()`. In particular there should be 18 Pb2+ sites, but there are 30 after...

epatyukova

Changing MP Input Sets

19

There have been internal talks with @munrojm @Janosh @esoteric-ephemera, among others, about changing the MP Input Sets. We want to open the discussion up before moving forward with such changes....

matthewkuner

### Bug Description When using `generate_all_slabs` to generate surfaces by `primitive=True`, I have found some surfaces will have thickness smaller than the `min_slab_size` value. ### Reproduce the bug ```python from...

hezhengda

The multiprocessing pool does not work expectively when importing some modules from pymatgen

1

HI! I was trying to use `CrystalNN` with a multiprocessing pool and found that the CPU usage was unexpected. I have given some small tests to figure out where the...

TsumiNa

[Bug]: `converged_ionic` does not account for stopped calculation

4

### Email (Optional) _No response_ ### Version v2023.6.28 ### Which OS(es) are you using? - [ ] MacOS - [ ] Windows - [X] Linux ### What happened? I have...

R1j1t

Support `Molecule.from_str(SMILES)` without `openbabel`

1

`openbabel` is difficult to install, esp. on Mac and apparently has been since 2012. Current 1st party support in `Molecule.from_str()` is limited to `xyz`, `gjf`, `g03`, `json`. SMILES is very...

janosh