From 0a8b2286c2e45318a7bd5042761ef1b8a931ffe5 Mon Sep 17 00:00:00 2001
From: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Date: Tue, 21 May 2024 18:01:45 -0400
Subject: [PATCH 1/2] lmp: improve error message when compute/fix is not found

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
---
 source/lmp/pair_deepmd.cpp | 20 ++++++++++++++++----
 1 file changed, 16 insertions(+), 4 deletions(-)

diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp
index 027b42825b..0ec57265dc 100644
--- a/source/lmp/pair_deepmd.cpp
+++ b/source/lmp/pair_deepmd.cpp
@@ -219,7 +219,10 @@ void PairDeepMD::make_fparam_from_compute(vector<double> &fparam) {
   int icompute = modify->find_compute(compute_fparam_id);
   Compute *compute = modify->compute[icompute];
 
-  assert(compute);
+  if (!compute) {
+    error->all(FLERR,
+               "compute id is not found: " + compute_fparam_id);
+  }
   fparam.resize(dim_fparam);
 
   if (dim_fparam == 1) {
@@ -246,7 +249,10 @@ void PairDeepMD::make_aparam_from_compute(vector<double> &aparam) {
   int icompute = modify->find_compute(compute_aparam_id);
   Compute *compute = modify->compute[icompute];
 
-  assert(compute);
+  if (!compute) {
+    error->all(FLERR,
+               "compute id is not found: " + compute_aparam_id);
+  }
   int nlocal = atom->nlocal;
   aparam.resize(static_cast<size_t>(dim_aparam) * nlocal);
 
@@ -277,7 +283,10 @@ void PairDeepMD::make_ttm_fparam(vector<double> &fparam) {
       ttm_fix = dynamic_cast<FixTTMDP *>(modify->fix[ii]);
     }
   }
-  assert(ttm_fix);
+  if (!ttm_fix) {
+    error->all(FLERR,
+               "fix ttm id is not found: " + ttm_fix_id);
+  }
 
   fparam.resize(dim_fparam);
 
@@ -316,7 +325,10 @@ void PairDeepMD::make_ttm_aparam(vector<double> &daparam) {
       ttm_fix = dynamic_cast<FixTTMDP *>(modify->fix[ii]);
     }
   }
-  assert(ttm_fix);
+  if (!ttm_fix) {
+    error->all(FLERR,
+               "fix ttm id is not found: " + ttm_fix_id);
+  }
   // modify
   double **x = atom->x;
   int *mask = atom->mask;

From 3bce171940be93aa713a2ebad05c4ebf5ddafba2 Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Tue, 21 May 2024 22:02:22 +0000
Subject: [PATCH 2/2] [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci
---
 source/lmp/pair_deepmd.cpp | 12 ++++--------
 1 file changed, 4 insertions(+), 8 deletions(-)

diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp
index 0ec57265dc..d4fbdd3363 100644
--- a/source/lmp/pair_deepmd.cpp
+++ b/source/lmp/pair_deepmd.cpp
@@ -220,8 +220,7 @@ void PairDeepMD::make_fparam_from_compute(vector<double> &fparam) {
   Compute *compute = modify->compute[icompute];
 
   if (!compute) {
-    error->all(FLERR,
-               "compute id is not found: " + compute_fparam_id);
+    error->all(FLERR, "compute id is not found: " + compute_fparam_id);
   }
   fparam.resize(dim_fparam);
 
@@ -250,8 +249,7 @@ void PairDeepMD::make_aparam_from_compute(vector<double> &aparam) {
   Compute *compute = modify->compute[icompute];
 
   if (!compute) {
-    error->all(FLERR,
-               "compute id is not found: " + compute_aparam_id);
+    error->all(FLERR, "compute id is not found: " + compute_aparam_id);
   }
   int nlocal = atom->nlocal;
   aparam.resize(static_cast<size_t>(dim_aparam) * nlocal);
@@ -284,8 +282,7 @@ void PairDeepMD::make_ttm_fparam(vector<double> &fparam) {
     }
   }
   if (!ttm_fix) {
-    error->all(FLERR,
-               "fix ttm id is not found: " + ttm_fix_id);
+    error->all(FLERR, "fix ttm id is not found: " + ttm_fix_id);
   }
 
   fparam.resize(dim_fparam);
@@ -326,8 +323,7 @@ void PairDeepMD::make_ttm_aparam(vector<double> &daparam) {
     }
   }
   if (!ttm_fix) {
-    error->all(FLERR,
-               "fix ttm id is not found: " + ttm_fix_id);
+    error->all(FLERR, "fix ttm id is not found: " + ttm_fix_id);
   }
   // modify
   double **x = atom->x;