Andrew S. Rosen
Andrew S. Rosen
### Environment - **Covalent version**: 0.226.0rc0 - **Python version**: 3.10.12 - **Operating system**: Ubuntu ### What is happening? When dispatching a `Lattice` with two `Electron`s in it, the status marker...
### What should we add? Currently, if one writes unit tests for workflows written with Covalent, there is the real possibility that the data is ultimately added to the user's...
- [ ] I have added the tests to cover my changes. - [X] I have updated the documentation and CHANGELOG accordingly. - [X] I have read the CONTRIBUTING document....
### What should we add? This is basically a mimic of #1651 except broadening the scope to non user specified Electrons (e.g. a `.__getitem__` task). It was mentioned in #1651...
### What should we add? Currently, when an error is raised, only the error message itself is reported rather than any details regarding the traceback or the line numbers. This...
Provide a clean way for users to add metadata to `Electron` and/or `Lattice` objects once imported
### What should we add? If there's not already, there should be a clean way in Covalent to add user-defined metadata to an `Electron` (or `Lattice`) after it's been imported....
As I noted in https://github.com/davidlatwe/montydb/discussions/84#discussion-5437196, it would be great to have support for concurrent reading/writing to the database. Right now, it's not possible to use `montydb` in a parallel computing...
I have an existing SQLite database on disk (`dispatcher_db.sqlite`) and was hoping that I could use `montydb` to make it possible for me to interact with it in Python as...
**Describe the bug** When running `xtb POSCAR --opt --gfn 1` on the POSCAR below, the resulting converged structure has bond lengths that are roughly 2x as long as physically reasonable....
**Describe the bug** The `gradient` file generated with `--grad` always reports that the results are for cycle 1 even when they are (presumably) for a different cycle. The top of...