Comments (2)
utf
commented on September 23, 2024
1
I've developed an AMSET workflow using atomate2. The workflow automatically calculates all materials properties, deformation potentials, the HSE band gap, and dense electronic structure, and then iteratively runs AMSET with increasing interpolation factor until the transport properties are converged.
The workflow is still being tested but I encourage you to check out atomate2 for the other workflows for the time being.
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ardunn
commented on September 23, 2024
I believe there was a workflow in progress at some point, but seeing as the main dev @utf has moved onto a new fellowship, I'm not sure it's his main focus anymore
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Related Issues (20)
- About anisotropic transport. HOT 1
- Question about elastic_constant. HOT 5
- Queries with AMSET inputs... HOT 2
- Error for spin-resolved HSE06 calculation with SOC HOT 2
- Accuracy depending on "performance settings" HOT 3
- KeyError: <Spin.up: 1> when calculating SnS HOT 4
- Request to clarify AMSET inputs HOT 10
- Dependabot couldn't authenticate with https://pypi.python.org/simple/
- Error in defromation potential extraction in 0.3.1 version HOT 3
- Output data files when plotting HOT 1
- Docs Clarification on OMP_NUM_THREADS/nworkers? HOT 1
- M1 compatible? HOT 5
- Conda dependency issue HOT 2
- There is no available quadpy HOT 1
- numpy dtype problem HOT 1
- Is amset feasible for 2D materials?
- ValueError(f"Expected {n_expected} points but found {n_mapped}” in amset deform read module
- ValueError: Could not find fermi within low concentration HOT 2
- TypeError when running examples Si/GaAs. HOT 5
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