From 2a054c17beacbbe0a16644699b2dcb99165bb98a Mon Sep 17 00:00:00 2001
From: Yury Lysogorskiy <yury.lysogorskiy@rub.de>
Date: Thu, 2 Jun 2022 23:01:54 +0200
Subject: [PATCH] - set species type for NULL atom type to -1. species_type=-1
 value will not reach ACE Evaluator::compute_atom, but if it will ,then error
 will be thrown there - updating lib pace MD5SUM (for both make and cmake
 installation scenario), but use same tag name v.2021.10.25.fix2 (add override
 keyword to ACERadialFunctions, add check for species_type==-1, fix yaml_cpp
 CMakeLists.txt)

---
 cmake/Modules/Packages/ML-PACE.cmake | 2 +-
 lib/pace/Install.py                  | 2 +-
 src/ML-PACE/pair_pace.cpp            | 6 ++++--
 3 files changed, 6 insertions(+), 4 deletions(-)

diff --git a/cmake/Modules/Packages/ML-PACE.cmake b/cmake/Modules/Packages/ML-PACE.cmake
index 8f8d93f3ae..adfdd8ebf8 100644
--- a/cmake/Modules/Packages/ML-PACE.cmake
+++ b/cmake/Modules/Packages/ML-PACE.cmake
@@ -1,6 +1,6 @@
 set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2021.10.25.fix2.tar.gz" CACHE STRING "URL for PACE evaluator library sources")
 
-set(PACELIB_MD5 "d1984c9d5bf88715fc20b23dcf95aa12" CACHE STRING "MD5 checksum of PACE evaluator library tarball")
+set(PACELIB_MD5 "32394d799bc282bb57696c78c456e64f" CACHE STRING "MD5 checksum of PACE evaluator library tarball")
 mark_as_advanced(PACELIB_URL)
 mark_as_advanced(PACELIB_MD5)
 
diff --git a/lib/pace/Install.py b/lib/pace/Install.py
index 165b90774e..790acd4cf4 100644
--- a/lib/pace/Install.py
+++ b/lib/pace/Install.py
@@ -24,7 +24,7 @@ checksums = { \
         'v.2021.9.28'     : 'f98363bb98adc7295ea63974738c2a1b',
         'v.2021.10.25'    : 'a2ac3315c41a1a4a5c912bcb1bc9c5cc',
         'v.2021.10.25.fix': 'e0572de57039d4afedefb25707b6ceae',
-        'v.2021.10.25.fix2': 'd1984c9d5bf88715fc20b23dcf95aa12'
+        'v.2021.10.25.fix2': '32394d799bc282bb57696c78c456e64f'
         }
 
 
diff --git a/src/ML-PACE/pair_pace.cpp b/src/ML-PACE/pair_pace.cpp
index 56463a921e..87e580b8d3 100644
--- a/src/ML-PACE/pair_pace.cpp
+++ b/src/ML-PACE/pair_pace.cpp
@@ -180,7 +180,7 @@ void PairPACE::compute(int eflag, int vflag)
 
     try {
       aceimpl->ace->compute_atom(i, x, type, jnum, jlist);
-    } catch (exception &e) {
+    } catch (std::exception &e) {
       error->one(FLERR, e.what());
     }
 
@@ -317,7 +317,9 @@ void PairPACE::coeff(int narg, char **arg)
   for (int i = 1; i <= n; i++) {
     char *elemname = arg[2 + i];
     if (strcmp(elemname, "NULL") == 0) {
-      aceimpl->ace->element_type_mapping(i) = 0;
+      // species_type=-1 value will not reach ACE Evaluator::compute_atom,
+      // but if it will ,then error will be thrown there
+      aceimpl->ace->element_type_mapping(i) = -1;
       map[i] = -1;
       if (comm->me == 0) utils::logmesg(lmp, "Skipping LAMMPS atom type #{}(NULL)\n", i);
     } else {