Merge pull request #3136 from rbberger/collected-small-changes

Collected small changes

src/pair_hybrid_scaled.cpp

@@ -68,14 +68,14 @@ void PairHybridScaled::compute(int eflag, int vflag)
   const int nvars = scalevars.size();
   if (nvars > 0) {
     double *vals = new double[nvars];
-    for (i = 0; i < nvars; ++i) {
-      j = input->variable->find(scalevars[i].c_str());
-      if (j < 0)
-        error->all(FLERR, "Variable '{}' not found when updating scale factors", scalevars[i]);
-      vals[i] = input->variable->compute_equal(j);
+    for (int k = 0; k < nvars; ++k) {
+      int m = input->variable->find(scalevars[k].c_str());
+      if (m < 0)
+        error->all(FLERR, "Variable '{}' not found when updating scale factors", scalevars[k]);
+      vals[k] = input->variable->compute_equal(m);
     }
-    for (i = 0; i < nstyles; ++i) {
-      if (scaleidx[i] >= 0) scaleval[i] = vals[scaleidx[i]];
+    for (int k = 0; k < nstyles; ++k) {
+      if (scaleidx[k] >= 0) scaleval[k] = vals[scaleidx[k]];
     }
     delete[] vals;
   }
@@ -386,14 +386,14 @@ double PairHybridScaled::single(int i, int j, int itype, int jtype, double rsq,
   const int nvars = scalevars.size();
   if (nvars > 0) {
     double *vals = new double[nvars];
-    for (i = 0; i < nvars; ++i) {
-      j = input->variable->find(scalevars[i].c_str());
-      if (j < 0)
-        error->all(FLERR, "Variable '{}' not found when updating scale factors", scalevars[i]);
-      vals[i] = input->variable->compute_equal(j);
+    for (int k = 0; k < nvars; ++k) {
+      int m = input->variable->find(scalevars[k].c_str());
+      if (m < 0)
+        error->all(FLERR, "Variable '{}' not found when updating scale factors", scalevars[k]);
+      vals[k] = input->variable->compute_equal(m);
     }
-    for (i = 0; i < nstyles; ++i) {
-      if (scaleidx[i] >= 0) scaleval[i] = vals[scaleidx[i]];
+    for (int k = 0; k < nstyles; ++k) {
+      if (scaleidx[k] >= 0) scaleval[k] = vals[scaleidx[k]];
     }
     delete[] vals;
   }
@@ -593,7 +593,7 @@ void PairHybridScaled::init_svector()
 void PairHybridScaled::copy_svector(int itype, int jtype)
 {
   int n = 0;
-  Pair *this_style;
+  Pair *this_style = nullptr;
 
   // fill svector array.
   // copy data from active styles and use 0.0 for inactive ones

unittest/force-styles/tests/atomic-pair-kim_lj.yaml

@@ -1,7 +1,7 @@
 ---
 lammps_version: 10 Feb 2021
 date_generated: Fri Feb 26 23:09:03 2021
-epsilon: 5e-13
+epsilon: 1e-12
 prerequisites: ! |
   pair kim
 pre_commands: ! |

unittest/force-styles/tests/manybody-pair-lebedeva_z.yaml

@@ -1,7 +1,7 @@
 ---
 lammps_version: 30 Jul 2021
 date_generated: Wed Aug 25 07:37:07 2021
-epsilon: 2e-12
+epsilon: 2e-9
 skip_tests: single
 prerequisites: ! |
   pair lebedeva/z

unittest/force-styles/tests/mol-pair-buck_table_coul_off.yaml

@@ -1,7 +1,7 @@
 ---
 lammps_version: 10 Feb 2021
 date_generated: Fri Feb 26 23:08:41 2021
-epsilon: 2e-08
+epsilon: 5e-08
 prerequisites: ! |
   atom full
   pair buck/long/coul/long

unittest/force-styles/tests/mol-pair-lj_table_coul_off.yaml

@@ -1,7 +1,7 @@
 ---
 lammps_version: 10 Feb 2021
 date_generated: Fri Feb 26 23:08:53 2021
-epsilon: 2e-08
+epsilon: 5e-08
 prerequisites: ! |
   atom full
   pair lj/long/coul/long

unittest/force-styles/tests/mol-pair-soft.yaml

@@ -1,6 +1,7 @@
 ---
 lammps_version: 10 Feb 2021
 date_generated: Fri Feb 26 23:08:56 2021
+tags: unstable
 epsilon: 1.5e-12
 prerequisites: ! |
   atom full