From 08e06b5c01fc79315b048926f20fb6fdd7232a83 Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Mon, 27 Jan 2025 23:45:51 +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/pre-commit/pre-commit-hooks: v4.1.0 → v5.0.0](https://github.com/pre-commit/pre-commit-hooks/compare/v4.1.0...v5.0.0)
- [github.com/kynan/nbstripout: 0.6.1 → 0.8.1](https://github.com/kynan/nbstripout/compare/0.6.1...0.8.1)
- [github.com/astral-sh/ruff-pre-commit: v0.4.1 → v0.9.3](https://github.com/astral-sh/ruff-pre-commit/compare/v0.4.1...v0.9.3)
---
 .pre-commit-config.yaml | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
index b3abffa3..3760f45f 100644
--- a/.pre-commit-config.yaml
+++ b/.pre-commit-config.yaml
@@ -2,7 +2,7 @@
 repos:
 
     - repo: https://github.com/pre-commit/pre-commit-hooks
-      rev: v4.1.0
+      rev: v5.0.0
       hooks:
           - id: check-json
           - id: check-yaml
@@ -15,12 +15,12 @@ repos:
             exclude: *exclude_pre_commit_hooks
 
     - repo: https://github.com/kynan/nbstripout
-      rev: 0.6.1
+      rev: 0.8.1
       hooks:
           - id: nbstripout
 
     - repo: https://github.com/astral-sh/ruff-pre-commit
-      rev: v0.4.1
+      rev: v0.9.3
       hooks:
       - id: ruff-format
         exclude: &exclude_ruff >

From 07c35d229ca3e68f68a5654d91b1a975a093a114 Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Mon, 27 Jan 2025 23:45:57 +0000
Subject: [PATCH 2/2] [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci
---
 .../calculations/calculate_bands_distance.py  | 21 ++++++++++---------
 src/aiida_sssp_workflow/cli/inspect.py        |  2 +-
 src/aiida_sssp_workflow/utils/utils.py        |  2 +-
 3 files changed, 13 insertions(+), 12 deletions(-)

diff --git a/src/aiida_sssp_workflow/calculations/calculate_bands_distance.py b/src/aiida_sssp_workflow/calculations/calculate_bands_distance.py
index 94096003..bfd69e04 100644
--- a/src/aiida_sssp_workflow/calculations/calculate_bands_distance.py
+++ b/src/aiida_sssp_workflow/calculations/calculate_bands_distance.py
@@ -119,9 +119,9 @@ def calculate_eta_and_max_diff(
     weight_a = bandsdata_a.get("weights")
     weight_b = bandsdata_b.get("weights")
     weight = weight_a
-    assert np.allclose(
-        weight_a, weight_b
-    ), "Different weight of kpoints of two calculation."
+    assert np.allclose(weight_a, weight_b), (
+        "Different weight of kpoints of two calculation."
+    )
 
     bands_a = bandsdata_a.get("bands")
     bands_b = bandsdata_b.get("bands")
@@ -205,10 +205,11 @@ def get_bands_distance(
         # swap to make sure a is less electrons pseudo
         bandsdata_a, bandsdata_b = bandsdata_b, bandsdata_a
 
-    assert (
-        int(bandsdata_b["number_of_electrons"])
-        >= int(bandsdata_a["number_of_electrons"])
-    ), f"Need to be less num_bands in a {bandsdata_a['number_of_electrons']} than b {bandsdata_b['number_of_electrons']}"
+    assert int(bandsdata_b["number_of_electrons"]) >= int(
+        bandsdata_a["number_of_electrons"]
+    ), (
+        f"Need to be less num_bands in a {bandsdata_a['number_of_electrons']} than b {bandsdata_b['number_of_electrons']}"
+    )
 
     num_electrons_a = int(bandsdata_a["number_of_electrons"])
     num_electrons_b = int(bandsdata_b["number_of_electrons"])
@@ -238,9 +239,9 @@ def get_bands_distance(
 
     # after cut and align in retrive band, the shapes are same now
     # import ipdb; ipdb.set_trace()
-    assert np.shape(bandsdata_a["bands"]) == np.shape(
-        bandsdata_b["bands"]
-    ), f'{np.shape(bandsdata_a["bands"])} != {np.shape(bandsdata_b["bands"])}'
+    assert np.shape(bandsdata_a["bands"]) == np.shape(bandsdata_b["bands"]), (
+        f"{np.shape(bandsdata_a['bands'])} != {np.shape(bandsdata_b['bands'])}"
+    )
 
     # eta_v
     fermi_shift_v = 0.0
diff --git a/src/aiida_sssp_workflow/cli/inspect.py b/src/aiida_sssp_workflow/cli/inspect.py
index b94a9b40..cca5d4ef 100644
--- a/src/aiida_sssp_workflow/cli/inspect.py
+++ b/src/aiida_sssp_workflow/cli/inspect.py
@@ -469,7 +469,7 @@ def inspect(node, output):
 
             color = "red" if wfc_scan_healthy != 1 or rho_scan_healthy != 1 else "green"
             click.secho(
-                f"Convergence scan healthy check for {property}: wavefunction scan = {round(wfc_scan_healthy*100, 2)}%, charge density scan = {round(rho_scan_healthy*100, 2)}%",
+                f"Convergence scan healthy check for {property}: wavefunction scan = {round(wfc_scan_healthy * 100, 2)}%, charge density scan = {round(rho_scan_healthy * 100, 2)}%",
                 fg=color,
             )
 
diff --git a/src/aiida_sssp_workflow/utils/utils.py b/src/aiida_sssp_workflow/utils/utils.py
index a73f5046..6da82931 100644
--- a/src/aiida_sssp_workflow/utils/utils.py
+++ b/src/aiida_sssp_workflow/utils/utils.py
@@ -164,7 +164,7 @@ def get_magnetic_inputs(structure: orm.StructureData):
     if kind_name in ["Mn", "O", "Cr"]:
         for i, site in enumerate(structure.sites):
             mag_structure.append_atom(
-                position=site.position, symbols=kind_name, name=f"{kind_name}{i+1}"
+                position=site.position, symbols=kind_name, name=f"{kind_name}{i + 1}"
             )
 
         if kind_name == "Mn":