From 704b91a0ea0e475dbba3dff8a99d33729a7ae704 Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Mon, 31 Aug 2026 20:00:24 +0000
Subject: [PATCH 1/2] [pre-commit.ci] pre-commit autoupdate
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

updates:
- [github.com/astral-sh/ruff-pre-commit: v0.16.4 → v0.16.5](https://github.com/astral-sh/ruff-pre-commit/compare/v0.16.4...v0.16.5)
---
 .pre-commit-config.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

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

From 9486b4c13345ad7fbe70d5b3fccfa46b58f2b8ab Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Mon, 31 Aug 2026 20:00:33 +0000
Subject: [PATCH 2/2] [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci
---
 README.md | 13 ++++---------
 1 file changed, 4 insertions(+), 9 deletions(-)

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)