From 9e16f047da7676518aa49a2d281e0c5cb23c1a3c Mon Sep 17 00:00:00 2001
From: njzjz-bot <njzjz.bot@gmail.com>
Date: Mon, 24 Aug 2026 03:32:12 +0800
Subject: [PATCH] fix: exclude VASP data generator from pytest

Rename the fixture generator outside pytest patterns and guard generation behind an explicit main entry point.

Closes #361

Coding-Agent: Codex
Codex-Version: codex-cli 0.149.1
Model: gpt-5.6-sol
Reasoning-Effort: xhigh
---
 tests/fp/data.vasp.kp.gf/make_kp_data.py | 33 ++++++++++++++++++++++++
 tests/fp/data.vasp.kp.gf/make_kp_test.py | 26 -------------------
 2 files changed, 33 insertions(+), 26 deletions(-)
 create mode 100644 tests/fp/data.vasp.kp.gf/make_kp_data.py
 delete mode 100644 tests/fp/data.vasp.kp.gf/make_kp_test.py

diff --git a/tests/fp/data.vasp.kp.gf/make_kp_data.py b/tests/fp/data.vasp.kp.gf/make_kp_data.py
new file mode 100644
index 00000000..1fba8975
--- /dev/null
+++ b/tests/fp/data.vasp.kp.gf/make_kp_data.py
@@ -0,0 +1,33 @@
+#!/usr/bin/env python3
+"""Regenerate randomized VASP k-point test data on explicit invocation."""
+
+import os
+
+import dpdata
+import numpy as np
+from ase.geometry import (
+    cellpar_to_cell,
+)
+
+
+def make_one(out_dir):
+    """Generate one randomized POSCAR fixture in *out_dir*."""
+    # [0.5, 1)
+    [aa, bb, cc] = np.random.random(3) * 0.5 + 0.5
+    # [1, 179)
+    [alpha, beta, gamma] = np.random.random(3) * (178 / 180) + 1
+    cell = cellpar_to_cell([aa, bb, cc, alpha, beta, gamma])
+    system = dpdata.System("POSCAR")
+    system["cells"][0] = cell
+    os.makedirs(out_dir, exist_ok=True)
+    system.to_vasp_poscar(os.path.join(out_dir, "POSCAR"))
+
+
+def main(ntest=30):
+    """Regenerate all randomized fixture directories."""
+    for index in range(ntest):
+        make_one("test.%03d" % index)
+
+
+if __name__ == "__main__":
+    main()
diff --git a/tests/fp/data.vasp.kp.gf/make_kp_test.py b/tests/fp/data.vasp.kp.gf/make_kp_test.py
deleted file mode 100644
index dddf4584..00000000
--- a/tests/fp/data.vasp.kp.gf/make_kp_test.py
+++ /dev/null
@@ -1,26 +0,0 @@
-#!/usr/bin/env python3
-
-import os
-
-import ase
-import dpdata
-import numpy as np
-
-
-def make_one(out_dir):
-    # [0.5, 1)
-    [aa, bb, cc] = np.random.random(3) * 0.5 + 0.5
-    # [1, 179)
-    [alpha, beta, gamma] = np.random.random(3) * (178 / 180) + 1
-    # make cell
-    cell = ase.geometry.cellpar_to_cell([aa, bb, cc, alpha, beta, gamma])
-    sys = dpdata.System("POSCAR")
-    sys["cells"][0] = cell
-    os.makedirs(out_dir, exist_ok=True)
-    sys.to_vasp_poscar(os.path.join(out_dir, "POSCAR"))
-
-
-ntest = 30
-for ii in range(ntest):
-    out_dir = "test.%03d" % ii
-    make_one(out_dir)