diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index c06df512..1b2ac097 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -1,6 +1,6 @@ repos: - repo: https://github.com/astral-sh/ruff-pre-commit - rev: v0.16.4 + rev: v0.16.5 hooks: - id: ruff name: ruff lint diff --git a/README.md b/README.md index 086c10a2..e1daf961 100644 --- a/README.md +++ b/README.md @@ -47,7 +47,7 @@ task_dict = get_tasks_for_energy_volume_curve( structure=bulk("Al", a=4.05, cubic=True), num_points=11, vol_range=0.05, - axes=['x', 'y', 'z'], + axes=["x", "y", "z"], ) print(task_dict) ``` @@ -80,12 +80,7 @@ from atomistics.calculators import evaluate_with_ase from gpaw import GPAW, PW result_dict = evaluate_with_ase( - task_dict=task_dict, - ase_calculator=GPAW( - xc="PBE", - mode=PW(300), - kpts=(3, 3, 3) - ) + task_dict=task_dict, ase_calculator=GPAW(xc="PBE", mode=PW(300), kpts=(3, 3, 3)) ) print(result_dict) ``` @@ -114,9 +109,9 @@ the first step: from atomistics.workflows import analyse_results_for_energy_volume_curve fit_dict = analyse_results_for_energy_volume_curve( - output_dict=result_dict, + output_dict=result_dict, task_dict=task_dict, - fit_type='polynomial', + fit_type="polynomial", fit_order=3, ) print(fit_dict)