From f95f4011d48368a69ea840d2699595a7b1794637 Mon Sep 17 00:00:00 2001
From: koko <1429659362@qq.com>
Date: Thu, 11 Dec 2025 20:18:59 +0800
Subject: [PATCH] =?UTF-8?q?nep=E6=A1=86=E6=9E=B6=E9=87=8D=E6=9E=84=2002.sc?=
 =?UTF-8?q?f=E5=A2=9E=E5=8A=A0=E4=BA=86vdw=E5=8A=BF?=
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---
 src/workflow.py | 33 +++++++++++++++++++++++++++++++--
 1 file changed, 31 insertions(+), 2 deletions(-)

diff --git a/src/workflow.py b/src/workflow.py
index f563249..c89f561 100644
--- a/src/workflow.py
+++ b/src/workflow.py
@@ -450,7 +450,6 @@ class Workflow:
                             return
 
                         # 3. 准备 VASP 输入文件到 'fp' 文件夹
-                        # gpumdkit 生成的 fp 文件夹通常存放公共文件，子文件夹会软链过去
                         fp_dir = os.path.join(step_dir, "fp")
                         if not os.path.exists(fp_dir):
                             self.logger.error("'fp' directory was not created by 301.")
@@ -467,7 +466,6 @@ class Workflow:
                             return
 
                         # B. INCAR (来自 Template)
-                        # Template 路径: template/02.scf/INCAR
                         incar_src = os.path.join(self.template_dir, "02.scf", "INCAR")
                         if os.path.exists(incar_src):
                             shutil.copy(incar_src, os.path.join(fp_dir, "INCAR"))
@@ -482,6 +480,37 @@ class Workflow:
                         else:
                             self.logger.info("KPOINTS not found in template, assuming KSPACING in INCAR.")
 
+                        # D. [新增] vdw_kernel.bindat (可选 + 手动软链接)
+                        vdw_src = os.path.join(self.template_dir, "02.scf", "vdw_kernel.bindat")
+                        vdw_fp_path = os.path.join(fp_dir, "vdw_kernel.bindat")
+                        has_vdw = False
+
+                        if os.path.exists(vdw_src):
+                            shutil.copy(vdw_src, vdw_fp_path)
+                            has_vdw = True
+                            self.logger.info("Found vdw_kernel.bindat, copied to fp folder.")
+
+                        # E. [新增] 遍历所有子目录，补全 vdw_kernel.bindat 的软链接
+                        # gpumdkit 只会自动链接 fp 里的 INCAR/POTCAR/KPOINTS
+                        if has_vdw:
+                            self.logger.info("Manually creating symlinks for vdw_kernel.bindat...")
+                            # 获取 step_dir 下所有的 iterX_Y 文件夹
+                            for item in os.listdir(step_dir):
+                                item_path = os.path.join(step_dir, item)
+                                # 判断是否是拆分出来的子任务目录 (通常以 iter 开头)
+                                if os.path.isdir(item_path) and item.startswith("iter"):
+                                    # 目标链接路径
+                                    dst_link = os.path.join(item_path, "vdw_kernel.bindat")
+                                    # 如果已存在（比如是死文件），先删除
+                                    if os.path.exists(dst_link) or os.path.islink(dst_link):
+                                        os.remove(dst_link)
+
+                                    # 创建指向 ../fp/vdw_kernel.bindat 的相对软链接
+                                    # 这样即使文件夹移动，链接也大概率有效
+                                    try:
+                                        os.symlink(os.path.join("..", "fp", "vdw_kernel.bindat"), dst_link)
+                                    except Exception as e:
+                                        self.logger.error(f"Failed to symlink vdw in {item}: {e}")
                         # 4. 生成并提交计算任务
                         # 这里我们不理会 gpumdkit 生成的 presub.sh，而是根据 machine.yaml 生成自己的
                         executor_name = step_conf.get('executor', 'vasp_gpu')  # 默认用 cpu