Andrew S. Rosen
Andrew S. Rosen
I am running the development version of ALIGNN and am getting a warning related to a singleton dimension not being squashed: ```python C:\Users\asrosen\AppData\Local\miniconda3\envs\alignn\Lib\site-packages\torch\nn\modules\loss.py:101: UserWarning: Using a target size (torch.Size([20])) that...
I am running a minimal example with the development version of ALIGNN and am getting back the following: ```python Traceback (most recent call last): File "", line 198, in _run_module_as_main...
https://github.com/materialsproject/atomate2/blob/c2f720e8e68adce308dc14f7358822b51246230c/pyproject.toml#L37 The atomate2 0.0.22 release has pymatgen
**Describe the bug** When running a VASP `Flow` locally without creating new directories, I get back a `SameFileError`. This is not particularly surprising, but I am wondering if there is...
Currently, when an ALGO = All run fails, Custodian switches to ALGO = Normal and starts playing around with the mixing parameters. Given the robustness of ALGO = All, I...
### What happened? For full context of this issue, refer to the summary in https://github.com/materialsproject/custodian/pull/396. > Custodian might end up running on a master node with the VASP processes being...
### Code snippet ```python import shlex from custodian.custodian import Custodian from custodian.vasp.jobs import VaspJob from custodian.vasp.handlers import VaspErrorHandler scratch_dir = "/scratch/gpfs/ROSENGROUP/asrosen/custodian_scratch" full_vasp_cmd = "srun --nodes 1 --ntasks-per-node 112 --exclusive vasp_std"...
### Problem When a VASP job fails for reasons that Custodian cannot fix, we get the `VasprunXMLValidator` `ValidationError` that everyone knows and loves. This is in principle fine, but new...
### Email (Optional) _No response_ ### Problem Currently, the examples have some dgl dependencies (e.g. https://github.com/materialsvirtuallab/matgl/blob/main/examples/Training%20a%20M3GNet%20Potential%20with%20PyTorch%20Lightning.ipynb). As matgl transitions away from dgl and to PyG, it would be great to...
I am getting some inconsistent energy corrections depending on how I fetch them. @tgmaxson, this looks far less notable than in https://github.com/dftd3/simple-dftd3/issues/68 but tagging in case you have some wisdom...