From cb92a1553cf1f383f156cd8b4ac6909ec4073756 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 25 Sep 2022 17:36:31 -0400
Subject: [PATCH] improve error messages

---
 src/ML-PACE/pair_pace.cpp               |  8 +++----
 src/ML-PACE/pair_pace_extrapolation.cpp | 28 ++++++++++---------------
 src/fix_pair.cpp                        |  2 +-
 3 files changed, 16 insertions(+), 22 deletions(-)

diff --git a/src/ML-PACE/pair_pace.cpp b/src/ML-PACE/pair_pace.cpp
index 4e4f226f0a..a08d6d9cdc 100644
--- a/src/ML-PACE/pair_pace.cpp
+++ b/src/ML-PACE/pair_pace.cpp
@@ -239,7 +239,7 @@ void PairPACE::allocate()
 
 void PairPACE::settings(int narg, char **arg)
 {
-  if (narg > 3) error->all(FLERR, "Illegal pair_style command.");
+  if (narg > 3) utils::missing_cmd_args(FLERR, "pair_style pace", error);
 
   // ACE potentials are parameterized in metal units
   if (strcmp("metal", update->unit_style) != 0)
@@ -259,7 +259,7 @@ void PairPACE::settings(int narg, char **arg)
       chunksize = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else
-      error->all(FLERR, "Illegal pair_style command");
+      error->all(FLERR, "Unknown pair_style pace keyword: {}", arg[iarg]);
   }
 
   if (comm->me == 0) {
@@ -350,8 +350,8 @@ void PairPACE::coeff(int narg, char **arg)
 
 void PairPACE::init_style()
 {
-  if (atom->tag_enable == 0) error->all(FLERR, "Pair style PACE requires atom IDs");
-  if (force->newton_pair == 0) error->all(FLERR, "Pair style PACE requires newton pair on");
+  if (atom->tag_enable == 0) error->all(FLERR, "Pair style pace requires atom IDs");
+  if (force->newton_pair == 0) error->all(FLERR, "Pair style pace requires newton pair on");
 
   // request a full neighbor list
   neighbor->add_request(this, NeighConst::REQ_FULL);
diff --git a/src/ML-PACE/pair_pace_extrapolation.cpp b/src/ML-PACE/pair_pace_extrapolation.cpp
index 0ffafb21fc..b07a904292 100644
--- a/src/ML-PACE/pair_pace_extrapolation.cpp
+++ b/src/ML-PACE/pair_pace_extrapolation.cpp
@@ -270,12 +270,12 @@ void PairPACEExtrapolation::compute(int eflag, int vflag)
 void PairPACEExtrapolation::allocate()
 {
   allocated = 1;
-  int n = atom->ntypes;
+  int np1 = atom->ntypes + 1;
 
-  memory->create(setflag, n + 1, n + 1, "pair:setflag");
-  memory->create(cutsq, n + 1, n + 1, "pair:cutsq");
-  memory->create(map, n + 1, "pair:map");
-  memory->create(scale, n + 1, n + 1, "pair:scale");
+  memory->create(setflag, np1, np1, "pair:setflag");
+  memory->create(cutsq, np1, np1, "pair:cutsq");
+  memory->create(map, np1, "pair:map");
+  memory->create(scale, np1, np1, "pair:scale");
 }
 
 /* ----------------------------------------------------------------------
@@ -284,14 +284,10 @@ void PairPACEExtrapolation::allocate()
 
 void PairPACEExtrapolation::settings(int narg, char **arg)
 {
-  if (narg > 0) {
-    error->all(FLERR,
-               "Illegal pair_style command. Correct form:\n\tpair_style pace/extrapolation ");
-  }
+  if (narg > 0) error->all(FLERR, "Pair style pace/extrapolation supports no keywords");
 
-  if (comm->me == 0) {
+  if (comm->me == 0)
     utils::logmesg(lmp, "ACE/AL version: {}.{}.{}\n", VERSION_YEAR, VERSION_MONTH, VERSION_DAY);
-  }
 }
 
 /* ----------------------------------------------------------------------
@@ -301,10 +297,7 @@ void PairPACEExtrapolation::settings(int narg, char **arg)
 void PairPACEExtrapolation::coeff(int narg, char **arg)
 {
 
-  if (narg < 5)
-    error->all(FLERR,
-               "Incorrect args for pair coefficients. Correct form:\npair_coeff * * "
-               "<potential.yaml> <potential.asi> elem1 elem2 ...");
+  if (narg < 5) utils::missing_cmd_args(FLERR, "pair_coeff", error);
 
   if (!allocated) allocate();
 
@@ -401,8 +394,9 @@ void PairPACEExtrapolation::coeff(int narg, char **arg)
 
 void PairPACEExtrapolation::init_style()
 {
-  if (atom->tag_enable == 0) error->all(FLERR, "Pair style PACE requires atom IDs");
-  if (force->newton_pair == 0) error->all(FLERR, "Pair style PACE requires newton pair on");
+  if (atom->tag_enable == 0) error->all(FLERR, "Pair style pace/extrapolation requires atom IDs");
+  if (force->newton_pair == 0)
+    error->all(FLERR, "Pair style pace/extrapolation requires newton pair on");
 
   // request a full neighbor list
   neighbor->add_request(this, NeighConst::REQ_FULL);
diff --git a/src/fix_pair.cpp b/src/fix_pair.cpp
index 1f32866d63..d33324805d 100644
--- a/src/fix_pair.cpp
+++ b/src/fix_pair.cpp
@@ -363,7 +363,7 @@ int FixPair::modify_param(int narg, char **arg) {
     while (iarg < narg) {
         if (strcmp(arg[iarg], "every") == 0) {
             nevery = utils::inumeric(FLERR, arg[iarg+1], false, lmp);
-            if (nevery < 1) error->all(FLERR, "Illegal fix_modify pair command");
+            if (nevery < 1) error->all(FLERR, "Illegal fix_modify pair every value: {}", nevery);
             iarg += 2;
             processed_args+=2;
         } else