From 3715f8260a434c30038c4939020d69e6264d40b4 Mon Sep 17 00:00:00 2001
From: HuangJiameng <105633685+HuangJiameng@users.noreply.github.com>
Date: Wed, 31 Aug 2022 12:32:46 +0800
Subject: [PATCH 1/3] fix viral in analyze_block

---
 dpdata/vasp/outcar.py | 5 ++++-
 1 file changed, 4 insertions(+), 1 deletion(-)

diff --git a/dpdata/vasp/outcar.py b/dpdata/vasp/outcar.py
index 1efdea2d8..c68bcefb3 100644
--- a/dpdata/vasp/outcar.py
+++ b/dpdata/vasp/outcar.py
@@ -122,7 +122,10 @@ def analyze_block(lines, ntot, nelm, ml = False):
                 cell.append([float(ss) 
                              for ss in tmp_l.replace('-',' -').split()[0:3]])
         elif viral_token[ml_index] in ii:
-            tmp_v = [float(ss) for ss in lines[idx+viral_index[ml_index]].split()[2:8]]
+            in_kB_index = viral_index[ml_index]
+            while lines[idx+in_kB_index].split()[0] != "in" :
+                in_kB_index += 1
+            tmp_v = [float(ss) for ss in lines[idx+in_kB_index].split()[2:8]]
             virial = np.zeros([3,3])
             virial[0][0] = tmp_v[0]
             virial[1][1] = tmp_v[1]

From 007df8aa6bf220a4e6fc481b48f97e48b5217f69 Mon Sep 17 00:00:00 2001
From: HuangJiameng <105633685+HuangJiameng@users.noreply.github.com>
Date: Thu, 1 Sep 2022 10:17:22 +0800
Subject: [PATCH 2/3] check if in kB exist

---
 dpdata/vasp/outcar.py | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/dpdata/vasp/outcar.py b/dpdata/vasp/outcar.py
index c68bcefb3..1bbbe152f 100644
--- a/dpdata/vasp/outcar.py
+++ b/dpdata/vasp/outcar.py
@@ -123,8 +123,9 @@ def analyze_block(lines, ntot, nelm, ml = False):
                              for ss in tmp_l.replace('-',' -').split()[0:3]])
         elif viral_token[ml_index] in ii:
             in_kB_index = viral_index[ml_index]
-            while lines[idx+in_kB_index].split()[0] != "in" :
+            while idx+in_kB_index < len(lines) and (not lines[idx+in_kB_index].split()[0:2] == ["in", "kB"]) :
                 in_kB_index += 1
+            assert(idx+in_kB_index < len(lines)),'ERROR: "in kB" is not found in OUTCAR. Unable to extract virial.'
             tmp_v = [float(ss) for ss in lines[idx+in_kB_index].split()[2:8]]
             virial = np.zeros([3,3])
             virial[0][0] = tmp_v[0]

From 51502a7948616436bd4442bb219942d59e9db4e6 Mon Sep 17 00:00:00 2001
From: HuangJiameng <105633685+HuangJiameng@users.noreply.github.com>
Date: Thu, 1 Sep 2022 10:18:29 +0800
Subject: [PATCH 3/3] fix typo viral -> virial

---
 dpdata/vasp/outcar.py | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/dpdata/vasp/outcar.py b/dpdata/vasp/outcar.py
index 1bbbe152f..cae1dd158 100644
--- a/dpdata/vasp/outcar.py
+++ b/dpdata/vasp/outcar.py
@@ -101,8 +101,8 @@ def analyze_block(lines, ntot, nelm, ml = False):
     #select different searching tokens based on the ml label
     energy_token = ['free  energy   TOTEN', 'free  energy ML TOTEN']
     energy_index = [4, 5]
-    viral_token = ['FORCE on cell =-STRESS in cart. coord.  units', 'ML FORCE']
-    viral_index = [14, 4]
+    virial_token = ['FORCE on cell =-STRESS in cart. coord.  units', 'ML FORCE']
+    virial_index = [14, 4]
     cell_token = ['VOLUME and BASIS', 'ML FORCE']
     cell_index = [5, 12]
     ml_index = int(ml)
@@ -121,8 +121,8 @@ def analyze_block(lines, ntot, nelm, ml = False):
                 tmp_l = lines[idx+cell_index[ml_index]+dd]
                 cell.append([float(ss) 
                              for ss in tmp_l.replace('-',' -').split()[0:3]])
-        elif viral_token[ml_index] in ii:
-            in_kB_index = viral_index[ml_index]
+        elif virial_token[ml_index] in ii:
+            in_kB_index = virial_index[ml_index]
             while idx+in_kB_index < len(lines) and (not lines[idx+in_kB_index].split()[0:2] == ["in", "kB"]) :
                 in_kB_index += 1
             assert(idx+in_kB_index < len(lines)),'ERROR: "in kB" is not found in OUTCAR. Unable to extract virial.'