modernize

purge-workflows.py

@@ -0,0 +1,24 @@
+#!/usr/bin/env python3
+
+from yaml import load
+import subprocess
+try:
+    from yaml import CLoader as Loader
+except ImportError:
+    from yaml import Loader
+
+runs = subprocess.check_output('gh api repos/lammps/lammps/actions/runs',shell=True)
+data = load(runs,Loader=Loader)
+while data['total_count'] > 3:
+    print('remaining: ', data['total_count'])
+    num=1
+    for d in data['workflow_runs']:
+        print(num, d['id'],d['name'],d['run_number'])
+        num += 1
+        if num > 4:
+            subprocess.call('gh api -X DELETE repos/lammps/lammps/actions/runs/' + str(d['id']), shell=True)
+            #print('gh api -X DELETE repos/lammps/lammps/actions/runs/' + str(d['id']))
+        else:
+            print('skip')
+    runs = subprocess.check_output('gh api repos/lammps/lammps/actions/runs',shell=True)
+    data = load(runs,Loader=Loader)

src/fix_dt_reset.cpp

@@ -195,7 +195,7 @@ void FixDtReset::end_of_step()
   update->dt_default = 0;
   if (respaflag) update->integrate->reset_dt();
   if (force->pair) force->pair->reset_dt();
-  for (int i = 0; i < modify->nfix; i++) modify->fix[i]->reset_dt();
+  for (auto &ifix : modify->get_fix_list()) ifix->reset_dt();
   output->reset_dt();
 }
 

src/fix_nve_limit.cpp

@@ -71,12 +71,9 @@ void FixNVELimit::init()
 
   // warn if using fix shake, which will lead to invalid constraint forces
 
-  for (int i = 0; i < modify->nfix; i++)
+  if ((comm->me == 0) && ((modify->get_fix_by_style("^shake").size() > 0) ||
-    if (utils::strmatch(modify->fix[i]->style,"^shake")
+                          (modify->get_fix_by_style("^rattle").size() > 0)))
-        || utils::strmatch(modify->fix[i]->style,"^rattle")) {
-      if (comm->me == 0)
         error->warning(FLERR,"Should not use fix nve/limit with fix shake or fix rattle");
-    }
 }
 
 /* ----------------------------------------------------------------------

src/neighbor.cpp

@@ -143,7 +143,6 @@ pairclass(nullptr), pairnames(nullptr), pairmasks(nullptr)
   cutneighghostsq = nullptr;
   cuttype = nullptr;
   cuttypesq = nullptr;
-  fixchecklist = nullptr;
 
   // pairwise neighbor lists and associated data structs
 
@@ -242,7 +241,6 @@ Neighbor::~Neighbor()
   memory->destroy(cutneighghostsq);
   delete[] cuttype;
   delete[] cuttypesq;
-  delete[] fixchecklist;
 
   for (int i = 0; i < nlist; i++) delete lists[i];
   for (int i = 0; i < nbin; i++) delete neigh_bin[i];
@@ -497,19 +495,15 @@ void Neighbor::init()
     if (cut_respa[0]-skin < 0) cut_middle_inside_sq = 0.0;
   }
 
-  // fixchecklist = other classes that can induce reneighboring in decide()
-
   restart_check = 0;
   if (output->restart_flag) restart_check = 1;
 
-  delete[] fixchecklist;
+  // fixchecklist = other classes that can induce reneighboring in decide()
-  fixchecklist = nullptr;
-  fixchecklist = new int[modify->nfix];
 
+  fixchecklist.clear();
   fix_check = 0;
-  for (i = 0; i < modify->nfix; i++)
+  for (auto &ifix : modify->get_fix_list())
-    if (modify->fix[i]->force_reneighbor)
+    if (ifix->force_reneighbor) fixchecklist.push_back(ifix);
-      fixchecklist[fix_check++] = i;
 
   must_check = 0;
   if (restart_check || fix_check) must_check = 1;
@@ -2298,8 +2292,8 @@ int Neighbor::decide()
   if (must_check) {
     bigint n = update->ntimestep;
     if (restart_check && n == output->next_restart) return 1;
-    for (int i = 0; i < fix_check; i++)
+    for (auto &ifix : fixchecklist)
-      if (n == modify->fix[fixchecklist[i]]->next_reneighbor) return 1;
+      if (n == ifix->next_reneighbor) return 1;
   }
 
   ago++;

src/neighbor.h

@@ -187,7 +187,7 @@ class Neighbor : protected Pointers {
   int must_check;       // 1 if must check other classes to reneigh
   int restart_check;    // 1 if restart enabled, 0 if no
   int fix_check;        // # of fixes that induce reneigh
-  int *fixchecklist;    // which fixes to check
+  std::vector<Fix *>fixchecklist;    // which fixes to check
 
   double triggersq;    // trigger = build when atom moves this dist