From a4c8650d2a603177b2be76b2a0779ea3f797e84c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 20 Jun 2021 21:29:08 -0400
Subject: [PATCH] plug memory leaks in USER-PACE

---
 src/USER-PACE/pair_pace.cpp                               | 8 ++++----
 .../force-styles/tests/manybody-pair-pace_product.yaml    | 1 -
 .../force-styles/tests/manybody-pair-pace_recursive.yaml  | 1 -
 3 files changed, 4 insertions(+), 6 deletions(-)

diff --git a/src/USER-PACE/pair_pace.cpp b/src/USER-PACE/pair_pace.cpp
index 952fd07a1a..fba622546e 100644
--- a/src/USER-PACE/pair_pace.cpp
+++ b/src/USER-PACE/pair_pace.cpp
@@ -50,6 +50,8 @@ Copyright 2021 Yury Lysogorskiy^1, Cas van der Oord^2, Anton Bochkarev^1,
 
 namespace LAMMPS_NS {
   struct ACEImpl {
+    ACEImpl() : basis_set(nullptr), ace(nullptr){}
+    ~ACEImpl() {delete basis_set; delete ace;}
     ACECTildeBasisSet *basis_set;
     ACERecursiveEvaluator *ace;
   };
@@ -93,8 +95,6 @@ PairPACE::PairPACE(LAMMPS *lmp) : Pair(lmp) {
   manybody_flag = 1;
 
   aceimpl = new ACEImpl;
-  aceimpl->ace = nullptr;
-  aceimpl->basis_set = nullptr;
   recursive = false;
 
   scale = nullptr;
@@ -107,8 +107,6 @@ PairPACE::PairPACE(LAMMPS *lmp) : Pair(lmp) {
 PairPACE::~PairPACE() {
   if (copymode) return;
 
-  delete aceimpl->basis_set;
-  delete aceimpl->ace;
   delete aceimpl;
 
   if (allocated) {
@@ -297,6 +295,7 @@ void PairPACE::coeff(int narg, char **arg) {
   char **elemtypes = &arg[3];
 
   //load potential file
+  delete aceimpl->basis_set;
   aceimpl->basis_set = new ACECTildeBasisSet();
   if (comm->me == 0)
     utils::logmesg(lmp,"Loading {}\n", potential_file_name);
@@ -316,6 +315,7 @@ void PairPACE::coeff(int narg, char **arg) {
   // map[i] = which element the Ith atom type is, -1 if not mapped
   // map[0] is not used
 
+  delete aceimpl->ace;
   aceimpl->ace = new ACERecursiveEvaluator();
   aceimpl->ace->set_recursive(recursive);
   aceimpl->ace->element_type_mapping.init(atom->ntypes + 1);
diff --git a/unittest/force-styles/tests/manybody-pair-pace_product.yaml b/unittest/force-styles/tests/manybody-pair-pace_product.yaml
index 21c37c49be..0911e1d81d 100644
--- a/unittest/force-styles/tests/manybody-pair-pace_product.yaml
+++ b/unittest/force-styles/tests/manybody-pair-pace_product.yaml
@@ -2,7 +2,6 @@
 lammps_version: 10 Mar 2021
 date_generated: Wed Apr  7 19:29:52 2021
 epsilon: 5e-13
-skip_tests: 
 prerequisites: ! |
   pair pace
 pre_commands: ! |
diff --git a/unittest/force-styles/tests/manybody-pair-pace_recursive.yaml b/unittest/force-styles/tests/manybody-pair-pace_recursive.yaml
index 43b52a5391..eef7509606 100644
--- a/unittest/force-styles/tests/manybody-pair-pace_recursive.yaml
+++ b/unittest/force-styles/tests/manybody-pair-pace_recursive.yaml
@@ -2,7 +2,6 @@
 lammps_version: 10 Mar 2021
 date_generated: Wed Apr  7 19:30:07 2021
 epsilon: 5e-13
-skip_tests: 
 prerequisites: ! |
   pair pace
 pre_commands: ! |