httk-workflow-vasp

⚠️ EARLY BETA

This is an early beta release of httk₂. The organization of the packages and their APIs should not yet be regarded as stable, and may change between releases.

httk-workflow-vasp adds VASP support to httk-workflow, the workflow engine of httk₂. It provides httk.codes.vasp, a dependency-free Python library for VASP input preparation, supervised execution, structured diagnosis, a reviewed remedy ladder and result collection, and the Bash VASP API that exposes the same helpers to Bash runners. Installing it registers the vasp code with httk₂; nothing needs to be configured.

Install

python -m pip install httk-workflow-vasp

Use

In a Python runner:

from httk.codes.vasp import automatic_kpoint_grid, update_incar, write_automatic_kpoints

write_automatic_kpoints(automatic_kpoint_grid(40, poscar="POSCAR"), "KPOINTS")
update_incar({"ENCUT": 520, "ISPIN": 2}, "INCAR")

In a Bash runner, whose manager exports the path of the VASP API:

source "$HTTK_WORKFLOW_BASH_API"
source "$HTTK_WORKFLOW_VASP_BASH_API"
httk_vasp_prepare_kpoints 40
encut=$(httk_vasp_get_tag ENCUT)

Ready-made VASP workflows built on these helpers are published in workflows-vasp. The helper API is documented in docs/helpers.md and at docs.httk.org/httk-workflow-vasp.

Running tests

make test runs the normal profile; make ci runs formatting, lint, both type checkers and the extended tests. The collector tests skip unless httk-atomistic is installed.