atomate
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hackingmaterials
atomate is a powerful software for computational materials science and contains pre-built workflows.
## Summary Frequency calculations for single atoms may not have a `frequency_mode_vectors` key in their output, which was causing the Drone to fail parsing these calculations.
## Summary Addition of flag `extra_scf_print` in the SinglePoint Fireworks. In line with [this](https://github.com/materialsproject/pymatgen/pull/2562) PR in pymatgen. * Allow the user to request for parsing of the Fock matrix, eigenvalues,...
Also - changes `.github/workflows/test.yml` to use `setup-python` built-in dependency caching for GitHub actions - updates broken `black` version used by `pre-commit` - bumps `actions/checkout` to v3, `actions/setup-python` to v4
The phonopy QHA code was refactored in July 2018 and the variable "_max_t_index" no longer exists. It is currently used here: https://github.com/hackingmaterials/atomate/blob/a2cfee5c7cad28e43b2756a4168959a92f4494dc/atomate/vasp/analysis/phonopy.py#L39-L41 This needs to be updated for the current...
Please submit help issues to: https://matsci.org/atomate The vasp jobs run well with my SGE queue system. The single job also run well with atomate, but it will run into error...
I think it will be useful if Atomate includes the sets of convergence test workflows. Each workflow will perform different types of convergence tests, which include the general k-points and...
@blondegeek Not sure exactly what is the problem, but when I run locally I get the following. Note that CircleCI is not configured to run VASP integration tests correctly so...
Current NEB workflow can be improved for the following aspects: 1. Reduce the complexity of the workflow and make it more consistent with other existing workflows; 2. add `toDB` firetask;...
It's hard for newcomers to figure out how to do certain things in atomate. Examples: * the various "HSE" band structure options are not clear at all - some of...
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atomate is a powerful software for computational materials science and contains pre-built workflows.