Andrew S. Rosen
Andrew S. Rosen
It would be great if details about the spin state could be included in the log file. Right now, it is not report anywhere. The only time it appears is...
xTB can be run with both molecular and periodic systems. Right now, the tests are run for the standard molecule systems, meaning we have no way of knowing if things...
We should support parsing of additional xTB files. This includes but is not limited to: - `xtbout.json`: This contains JSON-formatted data that is either higher precision or not present at...
### 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...
## 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...
### 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...
In older versions of Pymatgen, there was a pymatgen.ext.jhu utility that would allow for generation of kpoints using the scheme from Mueller but it required access to a server (which...
[The docs state](https://jobqueue.dask.org/en/latest/configuration-setup.html#processes) > By default Dask will run one Python process per job However, the docstring for `processes` says by default it is sqrt(cores). I suppose if cores is...
The [SLRUMCluster](https://jobqueue.dask.org/en/latest/generated/dask_jobqueue.SLURMCluster.html#dask_jobqueue.SLURMCluster) documentation's description for the `memory` keyword argument is a bit ambiguous when comparing against `job_mem`. We have: - `memory`: Total amount of memory per job - `job_mem`: Amount...