add pair_style deprecated and some tweaks for fix style

src/fix_deprecated.cpp

@@ -23,6 +23,16 @@ using namespace LAMMPS_NS;
 FixDeprecated::FixDeprecated(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg)
 {
+  if (strcmp(style,"deprecated") == 0) {
+    const char *message = "\n"
+    "NOTE: The fix style 'deprecated' is a dummy fix style that was added to\n"
+    "LAMMPS in order to print suitable error messages for deleted features.\n\n";
+
+    if (comm->me == 0) {
+      if (screen) fputs(message,screen);
+      if (logfile) fputs(message,logfile);
+    }
+  }
   if (strncmp(style,"ave/spatial",11) == 0) {
     const char *message = "\n"
     "NOTE: The fix styles 'ave/spatial' and 'ave/spatial/sphere' have been replaced\n"

src/fix_deprecated.h

@@ -15,6 +15,7 @@
 
 // list all deprecated and removed fix styles here
 
+FixStyle(deprecated,FixDeprecated)
 FixStyle(ave/spatial,FixDeprecated)
 FixStyle(ave/spatial/sphere,FixDeprecated)
 

src/modify.cpp

@@ -785,16 +785,17 @@ void Modify::add_fix(int narg, char **arg, int trysuffix)
   //   but can't think of better way
   // too late if instantiate fix, then check flag set in fix constructor,
   //   since some fixes access domain settings in their constructor
-  // MUST change NEXCEPT above when add new fix to this list
+  // NULL must be last entry in this list
 
-  const char *exceptions[NEXCEPT] =
-    {"GPU","OMP","INTEL","property/atom","cmap","cmap3","rx"};
+  const char *exceptions[] =
+    {"GPU", "OMP", "INTEL", "property/atom", "cmap", "cmap3", "rx",
+     "deprecated", NULL};
 
   if (domain->box_exist == 0) {
     int m;
-    for (m = 0; m < NEXCEPT; m++)
+    for (m = 0; exceptions[m] != NULL; m++)
       if (strcmp(arg[2],exceptions[m]) == 0) break;
-    if (m == NEXCEPT)
+    if (exceptions[m] == NULL)
       error->all(FLERR,"Fix command before simulation box is defined");
   }
 

src/pair_deprecated.cpp

@@ -0,0 +1,53 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#include "pair_deprecated.h"
+#include "pair_hybrid.h"
+#include "comm.h"
+#include "force.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+PairDeprecated::PairDeprecated(LAMMPS *lmp) : Pair(lmp)
+{
+  if (strcmp(force->pair_style,"deprecated") == 0) {
+    const char *message = "\n"
+    "NOTE: The pair style 'deprecated' is a dummy fix style that was added to\n"
+    "LAMMPS in order to print suitable error messages for deleted features.\n\n";
+
+    if (comm->me == 0) {
+      if (screen) fputs(message,screen);
+      if (logfile) fputs(message,logfile);
+    }
+  }
+  if (strncmp(force->pair_style,"reax",11) == 0) {
+    const char *message = "\n"
+    "NOTE: The pair style 'reax' has been removed from LAMMPS after the\n"
+    "## November 2018 stable release. Its functionality has long before\n"
+    "been superseded by pair styles 'reax/c' and 'reax/c/kk'\n\n";
+
+    if (comm->me == 0) {
+      if (screen) fputs(message,screen);
+      if (logfile) fputs(message,logfile);
+    }
+  }
+  error->all(FLERR,"This pair_style command has been removed from LAMMPS");
+}
+

src/pair_deprecated.h

@@ -0,0 +1,84 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(deprecated,PairDeprecated)
+
+#else
+
+#ifndef LMP_PAIR_DEPRECATED_H
+#define LMP_PAIR_DEPRECATED_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairDeprecated : public Pair {
+ public:
+  PairDeprecated(class LAMMPS *);
+  virtual ~PairDeprecated() {};
+
+  virtual void compute(int, int) {};
+  virtual void settings(int, char **) {};
+  virtual void coeff(int, char **) {};
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Not all pairs processed in pair_style list
+
+Not all interacting pairs for which coefficients were found. This can be intentional
+and then you need to set the 'nocheck' option. If not, it usually means that the
+communication cutoff is too small. This can be ameliorated by either increasing
+the cutoff in the pair_style command or the communication cutoff.
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Cannot open pair list file
+
+Self-explanatory.  The file with the list of pairs cannot be open for reading.
+Check the path and permissions.
+
+E: Incorrectly formatted ...
+
+Self-explanatory.  The content of the pair list file does not match the documented
+format. Please re-read the documentation and carefully compare it to your file.
+
+E: Unknown pair list potential style
+
+Self-explanatory.  You requested a potential type that is not yet implemented or have a typo.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: Pair style list requires atom IDs
+
+Self-explanatory.  The pairs in the list are identified via atom IDs, so they need to be present.
+
+E: Pair style list requires an atom map
+
+Self-explanatory.  Atoms are looked up via an atom map. Create one using the atom_style map command.
+
+*/