Andrew S. Rosen

Periodic boundary conditions for the GFN-FF

8

Congrats on the _angew. chem._ paper on GFN-FF! It looks very promising! I see that there is a pre-release with support for GFN-FF, but when I use it on periodic...

I have the following structure of CO on a Rh surface. When using `CrystalNN()` on a surface Rh atom without an adsorbate, I get a coordination number of 9. When...

Bader analysis via Pymatgen is extremely slow

5

**Describe the bug** When using the `bader_caller` in Pymatgen (specifically `bader_analysis_from_path`), it can take many times longer to run a Bader analysis than just using the standalone scripts provided by...

Another one for @rkingsbury regarding `MaterialsProject2020Compatibility`. # Issue 1: Oxide Type If the `.data` field is empty in a `ComputedEntry`, the compatibility scheme fails because of the bottom line. We...

This mainly concerns the `MaterialsProject2020Compatibility` scheme, so I'm CC'ing @rkingsbury here. https://github.com/materialsproject/pymatgen/blob/dcc4576fb8fb89b7adc2f31158654392348e6498/pymatgen/entries/compatibility.py#L941-L944 The above codeblock checks the POTCAR symbols when getting a correction. While this is a very useful tool,...

This issue was discussed at length by @rkingsbury on the forum [here](https://matsci.org/t/painful-resolution-of-lockedworkflowerror-with-large-jobs/40156/9). To briefly reiterate the main point, when lots of fireworks are launched in parallel (e.g. a jobpack) and...

The partition argument does nothing in the SLURM qadapter

2

The SLURM directive `--partition` is used on certain machines, but specifying `partition: ` in the qadapter does not cause the `#SBATCH --partition=` to appear in the job submission script.

--sleep flag does not seem to be working as expected

1

On `main`, when I do `qlaunch rapidfire --nlaunches 10 --sleep 1`, it still sleeps for 5 seconds between loops. Either this is a bug, or the documentation can be improved.

JOSS

2

Hey! I'm submitting this fake issue per our prior conversation. If you submit this to JOSS one day, feel free to ping me (or suggest me as a reviewer directly)....

Cannot deepcopy the Atoms object post calculation

2

Currently, it is not possible to `deepcopy()` the Atoms object after an xTB calculation with the ASE interface. ```python from copy import deepcopy from xtb.ase.calculator import XTB from ase.build import...