From 91a115a5918f977feec70d7fcd9f3970ef07534e Mon Sep 17 00:00:00 2001
From: Yunfan Xu <54764135+goodluck-xyz@users.noreply.github.com>
Date: Mon, 22 Aug 2022 12:49:40 +0800
Subject: [PATCH 1/2] Update run.py

Describe in detail what's wrong with the INCAR in the FADs https://github.com/deepmodeling/dpgen/discussions/898.


Signed-off-by: Yunfan Xu <54764135+goodluck-xyz@users.noreply.github.com>
---
 dpgen/generator/run.py | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/dpgen/generator/run.py b/dpgen/generator/run.py
index 69305229c..92e43c166 100644
--- a/dpgen/generator/run.py
+++ b/dpgen/generator/run.py
@@ -3143,6 +3143,9 @@ def post_fp_vasp (iter_index,
                     assert(use_ele_temp)
                     ele_temp = job_data['ele_temp']
                     all_te.append(ele_temp)
+            elif len(_sys) >= 2:
+                raise RuntimeError("The vasp parameter NSW should be set as 1") 
+                icount+=1
             else:
                 icount+=1
         all_te = np.array(all_te)

From 1e45f9d000ad5673c7b8a2786ec706025d50a173 Mon Sep 17 00:00:00 2001
From: Yunfan Xu <54764135+goodluck-xyz@users.noreply.github.com>
Date: Wed, 24 Aug 2022 09:52:24 +0800
Subject: [PATCH 2/2] remove the unnecessary line

I misunderstood the function RuntimeError(). The previous line 3248 is unnecessary.  It should be removed.

Signed-off-by: Yunfan Xu <54764135+goodluck-xyz@users.noreply.github.com>
---
 dpgen/generator/run.py | 1 -
 1 file changed, 1 deletion(-)

diff --git a/dpgen/generator/run.py b/dpgen/generator/run.py
index 0afbc06c2..02bff6375 100644
--- a/dpgen/generator/run.py
+++ b/dpgen/generator/run.py
@@ -3245,7 +3245,6 @@ def post_fp_vasp (iter_index,
                         all_te.append(ele_temp)
             elif len(_sys) >= 2:
                 raise RuntimeError("The vasp parameter NSW should be set as 1") 
-                icount+=1
             else:
                 icount+=1
         all_te = np.array(all_te)