From e94d89ee3c84a3f7c8671beb50a2cabaed051647 Mon Sep 17 00:00:00 2001
From: James Michael Goff <goffjimmy1@gmail.com>
Date: Wed, 14 Feb 2024 17:02:07 -0700
Subject: [PATCH] added mliap_enable_ace to opt in/out of ace functionality in
 mliap

---
 cmake/Modules/Packages/ML-IAP.cmake | 15 +++++++++++++++
 src/ML-IAP/compute_mliap.cpp        | 10 ++++++++--
 src/ML-IAP/mliap_descriptor_ace.cpp |  3 +++
 src/ML-IAP/pair_mliap.cpp           | 11 +++++++++--
 4 files changed, 35 insertions(+), 4 deletions(-)

diff --git a/cmake/Modules/Packages/ML-IAP.cmake b/cmake/Modules/Packages/ML-IAP.cmake
index d6059c44b8..a9c447d8c1 100644
--- a/cmake/Modules/Packages/ML-IAP.cmake
+++ b/cmake/Modules/Packages/ML-IAP.cmake
@@ -10,6 +10,15 @@ endif()
 
 option(MLIAP_ENABLE_PYTHON "Build ML-IAP package with Python support" ${MLIAP_ENABLE_PYTHON_DEFAULT})
 
+# if ML-PACE package is included we may also include ML-PACE support in ML-IAP
+set(MLIAP_ENABLE_ACE_DEFAULT OFF)
+if(PKG_ML-PACE)
+  set(MLIAP_ENABLE_PYTHON_DEFAULT ON)
+endif()
+
+option(MLIAP_ENABLE_PYTHON "Build ML-IAP package with Python support" ${MLIAP_ENABLE_PYTHON_DEFAULT})
+option(MLIAP_ENABLE_ACE "Build ML-IAP package with ACE support" ${MLIAP_ENABLE_ACE_DEFAULT})
+
 if(MLIAP_ENABLE_PYTHON)
   find_package(Cythonize REQUIRED)
   find_package(Python COMPONENTS NumPy REQUIRED)
@@ -19,6 +28,12 @@ if(MLIAP_ENABLE_PYTHON)
   if(Python_VERSION VERSION_LESS 3.6)
     message(FATAL_ERROR "Python support in ML-IAP requires Python 3.6 or later")
   endif()
+  if(MLIAP_ENABLE_ACE)
+    if(NOT PKG_ML-PACE)
+      message(FATAL_ERROR "Must enable PYTHON package and ML-PACE package for including ACE support in ML-IAP")
+    endif()
+    target_compile_definitions(lammps PRIVATE -DMLIAP_ACE)
+  endif()
 
   set(MLIAP_BINARY_DIR ${CMAKE_BINARY_DIR}/cython)
   file(GLOB MLIAP_CYTHON_SRC CONFIGURE_DEPENDS ${LAMMPS_SOURCE_DIR}/ML-IAP/*.pyx)
diff --git a/src/ML-IAP/compute_mliap.cpp b/src/ML-IAP/compute_mliap.cpp
index 1f858b608b..46b2958924 100644
--- a/src/ML-IAP/compute_mliap.cpp
+++ b/src/ML-IAP/compute_mliap.cpp
@@ -23,7 +23,9 @@
 #include "mliap_model_quadratic.h"
 #include "mliap_descriptor_snap.h"
 #include "mliap_descriptor_so3.h"
+#ifdef MLIAP_ACE
 #include "mliap_descriptor_ace.h"
+#endif
 #ifdef MLIAP_PYTHON
 #include "mliap_model_python.h"
 #endif
@@ -95,11 +97,15 @@ ComputeMLIAP::ComputeMLIAP(LAMMPS *lmp, int narg, char **arg) :
         if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command");
         descriptor = new MLIAPDescriptorSO3(lmp,arg[iarg+2]);
         iarg += 3;
-      } else if (strcmp(arg[iarg+1],"ace") == 0) {
+      }
+#ifdef MLIAP_ACE
+        else if (strcmp(arg[iarg+1],"ace") == 0) {
         if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command");
         descriptor = new MLIAPDescriptorACE(lmp,arg[iarg+2]);
         iarg += 3;
-      } else error->all(FLERR,"Illegal compute mliap command");
+      }
+#endif
+       else error->all(FLERR,"Illegal compute mliap command");
       descriptorflag = 1;
     } else if (strcmp(arg[iarg],"gradgradflag") == 0) {
       if (iarg+1 > narg) error->all(FLERR,"Illegal compute mliap command");
diff --git a/src/ML-IAP/mliap_descriptor_ace.cpp b/src/ML-IAP/mliap_descriptor_ace.cpp
index 2604a3d974..f87025026c 100644
--- a/src/ML-IAP/mliap_descriptor_ace.cpp
+++ b/src/ML-IAP/mliap_descriptor_ace.cpp
@@ -14,6 +14,7 @@
 /* ----------------------------------------------------------------------
    Contributing author: James Goff (SNL)
 ------------------------------------------------------------------------- */
+#ifdef MLIAP_ACE
 
 #include "mliap_descriptor_ace.h"
 
@@ -427,3 +428,5 @@ double MLIAPDescriptorACE::memory_usage()
 
   return bytes;
 }
+
+#endif
diff --git a/src/ML-IAP/pair_mliap.cpp b/src/ML-IAP/pair_mliap.cpp
index f68e9c0b56..c242f4cdcc 100644
--- a/src/ML-IAP/pair_mliap.cpp
+++ b/src/ML-IAP/pair_mliap.cpp
@@ -21,7 +21,9 @@
 #include "mliap_data.h"
 #include "mliap_descriptor_snap.h"
 #include "mliap_descriptor_so3.h"
+#ifdef MLIAP_ACE
 #include "mliap_descriptor_ace.h"
+#endif
 #include "mliap_model_linear.h"
 #include "mliap_model_nn.h"
 #include "mliap_model_quadratic.h"
@@ -182,10 +184,15 @@ void PairMLIAP::settings(int narg, char ** arg)
         if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "pair_style mliap descriptor so3", error);
         descriptor = new MLIAPDescriptorSO3(lmp,arg[iarg+2]);
         iarg += 3;
-      } else if (strcmp(arg[iarg+1],"ace") == 0) {
+      }
+#ifdef MLIAP_ACE
+        else if (strcmp(arg[iarg+1],"ace") == 0) {
+        if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command");
         descriptor = new MLIAPDescriptorACE(lmp,arg[iarg+2]);
         iarg += 3;
-      } else error->all(FLERR,"Illegal pair_style mliap command");
+      }
+#endif
+      else error->all(FLERR,"Illegal pair_style mliap command");
     } else if (strcmp(arg[iarg], "unified") == 0) {
 #ifdef MLIAP_PYTHON
       if (model != nullptr) error->all(FLERR,"Illegal multiple pair_style mliap model definitions");