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added mliap_enable_ace to opt in/out of ace functionality in mliap

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This commit is contained in:
James Michael Goff
2024-02-14 17:02:07 -07:00
parent f19d9a9f4e
commit e94d89ee3c
4 changed files with 35 additions and 4 deletions
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15
cmake/Modules/Packages/ML-IAP.cmake
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@ -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)

10
src/ML-IAP/compute_mliap.cpp
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@ -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");

3
src/ML-IAP/mliap_descriptor_ace.cpp
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@ -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

11
src/ML-IAP/pair_mliap.cpp
View File

@ -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");