Andrew S. Rosen

BUG: Potential incompatibility with "old" MP GGA workflow w.r.t. k-points in GGA static calculations

2

In Pymatgen, the MPStaticSet has a reciprocal_density of 100, as shown [here](https://github.com/materialsproject/pymatgen/blob/2e1c3016742d930cbdc5f4129e4036819e7755d3/pymatgen/io/vasp/sets.py#L1375). This overrides the default value of 64 in the [MPRelaxSet.yaml](https://github.com/materialsproject/atomate2/blob/313f8098d58e3afcebd89a840aa489050afe2477/src/atomate2/vasp/sets/mp.py#L42). However, in atomate2, the [MPGGAStaticSetGenerator](https://github.com/materialsproject/atomate2/blob/7f4d5a60d427295dee3a0f6a9b87deb5f47d7f8a/src/atomate2/vasp/sets/mp.py#L42) does not seem...

In atomtate2 0.0.14 and pymatgen 2024.5.1, a `RecursionError` is raised when trying to access `.as_dict()` or non-existent attributes of `VaspMaker.input_set_generator.get_input_set`. ```python from atomate2.vasp.jobs.mp import MPGGARelaxMaker from pymatgen.core import Structure s...

Support for Pydantic2

1

I saw that Pydantic is pinned to < 2. It'd be good to eventually add support for Pydantic 2. I don't think this should be particularly hard, seeing as the...

Malformed table in the docs

5

https://cclib.github.io/data.html#details-of-current-implementation The table here got all screwy :(

### Environment - **Covalent version**: 0.234.0rc0 - **Covalent-Slurm plugin version**: 98e835f29a3bf6b0fa1329051369d461cd81dfe8 - **Python version**: 3.10.13 - **Operating system**: Linux ### What is happening? When a `@ct.electron` changes the working directory,...

### Environment - **Covalent version**: 0.234.0rc0 - **Covalent-Slurm plugin version**: 98e835f29a3bf6b0fa1329051369d461cd81dfe8 - **Python version**: 3.10+ - **Operating system**: Ubuntu ### What is happening? Related to #95, when one specifies the...

### Environment - **Covalent version**: 0.234.0rc0 - **Covalent-Slurm plugin version**: 98e835f29a3bf6b0fa1329051369d461cd81dfe8 - **Python version**: 3.10.13 - **Operating system**: Linux ### What is happening?  When a Covalent-based error happens where...

Allow for SLURM submission locally

2

### What should we add? The SLURM executor relies on SSHing into the machine and submitting the SLURM jobs. This is excellent, but it would be ideal if the user...

### Environment - **Covalent version**: 0.209.1 - **Covalent-Slurm plugin version**: Custom branch off of `develop` [here](https://github.com/arosen93/covalent-slurm-plugin/tree/client_keys) so that I could log in. The code in question should not be impacted...

Add support for dropped connections

2

### What should we add? If the server connection is halted, in-progress workflows remain "running" indefinitely. A nice feature would be add some sort of support for dropped connections or...