enh(metatomic): Vesin first pass

CMakeLists.txt

@@ -579,6 +579,11 @@ include(gmxManageCP2K)
 ########################################################################
 include(gmxManageNNPot)
 
+########################################################################
+# Process metatomic settings
+########################################################################
+include(gmxManageMetatomic)
+
 ########################################################################
 #Process shared/static library settings
 ########################################################################
@@ -630,7 +635,7 @@ if (GMX_HWLOC)
     if (HWLOC_FIND_QUIETLY_AFTER_FIRST_RUN)
         set(HWLOC_FIND_QUIETLY TRUE)
     endif()
-    find_package(HWLOC 1.5) 
+    find_package(HWLOC 1.5)
 
     if (HWLOC_FOUND)
         if (HWLOC_LIBRARIES MATCHES ".a$")
@@ -716,7 +721,7 @@ if(GMX_GPU)
     elseif(${_gmx_gpu_uppercase} STREQUAL "HIP")
         include(gmxManageHip)
     elseif(${_gmx_gpu_uppercase} STREQUAL "OPENCL")
-        message(STATUS "GPU support with OpenCL is deprecated. It is still fully supported (and " 
+        message(STATUS "GPU support with OpenCL is deprecated. It is still fully supported (and "
             "recommended for Apple GPUs). Please use CUDA for running on NVIDIA GPUs and "
             "SYCL for running on Intel and AMD GPUs.")
         include(gmxManageOpenCL)

api/legacy/include/gromacs/topology/ifunc.h

@@ -198,6 +198,7 @@ enum
     F_DENSITYFITTING,
     F_EQM,
     F_ENNPOT,
+    F_EMETATOMICPOT,
     F_EPOT,
     F_EKIN,
     F_ETOT,

api/nblib/listed_forces/conversionscommon.h

@@ -156,6 +156,7 @@ using GmxToNblibMapping =
                    Unimplemented,            //    F_DENSITYFITTING,
                    Unimplemented,            //    F_EQM,
                    Unimplemented,            //    F_ENNPOT,
+                   Unimplemented,            //    F_EMETATOMICPOT,
                    Unimplemented,            //    F_EPOT,
                    Unimplemented,            //    F_EKIN,
                    Unimplemented,            //    F_ETOT,

cmake/gmxManageMetatomic.cmake

@@ -0,0 +1,144 @@
+#
+# This file is part of the GROMACS molecular simulation package.
+#
+# Copyright 2024- The GROMACS Authors
+# and the project initiators Erik Lindahl, Berk Hess and David van der Spoel.
+# Consult the AUTHORS/COPYING files and https://www.gromacs.org for details.
+#
+# GROMACS is free software; you can redistribute it and/or
+# modify it under the terms of the GNU Lesser General Public License
+# as published by the Free Software Foundation; either version 2.1
+# of the License, or (at your option) any later version.
+#
+# GROMACS is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
+# Lesser General Public License for more details.
+#
+# You should have received a copy of the GNU Lesser General Public
+# License along with GROMACS; if not, see
+# https://www.gnu.org/licenses, or write to the Free Software Foundation,
+# Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
+#
+# If you want to redistribute modifications to GROMACS, please
+# consider that scientific software is very special. Version
+# control is crucial - bugs must be traceable. We will be happy to
+# consider code for inclusion in the official distribution, but
+# derived work must not be called official GROMACS. Details are found
+# in the README & COPYING files - if they are missing, get the
+# official version at https://www.gromacs.org.
+#
+# To help us fund GROMACS development, we humbly ask that you cite
+# the research papers on the package. Check out https://www.gromacs.org.
+
+
+option(GMX_METATOMIC "Enable interface to metatomic atomistic models" OFF)
+
+# if(TORCH_ALREADY_SEARCHED)
+#     set(FIND_TORCH_QUIETLY ON)
+# endif()
+
+if(GMX_METATOMIC)
+    # Bring the `torch` target in scope to allow evaluation
+    # of cmake generator expression from `metatensor_torch`
+    find_package(Torch REQUIRED)
+
+    ################ definition of metatensor and metatomic targets ################
+
+    set(METATENSOR_CORE_VERSION "0.1.17")
+    set(METATENSOR_CORE_SHA256 "42119e11908239915ccc187d7ca65449b461f1d4b5af4d6df1fb613d687da76a")
+
+    set(METATENSOR_TORCH_VERSION "0.8.0")
+    set(METATENSOR_TORCH_SHA256 "61d383ce958deafe0e3916088185527680c9118588722b17ec5c39cfbaa6da55")
+
+    set(METATOMIC_TORCH_VERSION "0.1.4")
+    set(METATOMIC_TORCH_SHA256 "385ec8b8515d674b6a9f093f724792b2469e7ea2365ca596f574b64e38494f94")
+
+    set(VESIN_VERSION "0.4.1")
+    set(VESIN_GIT_TAG "87dcad999fec47b29ab21be9662ef283edc7530b")
+
+    set(DOWNLOAD_VESIN_DEFAULT ON)
+    find_package(vesin ${VESIN_VERSION} QUIET)
+    if (vesin_FOUND)
+        set(DOWNLOAD_VESIN_DEFAULT OFF)
+    endif()
+
+    set(DOWNLOAD_METATENSOR_DEFAULT ON)
+    find_package(metatensor_torch ${METATENSOR_TORCH_VERSION} QUIET)
+    if (metatensor_torch_FOUND)
+        set(DOWNLOAD_METATENSOR_DEFAULT OFF)
+    endif()
+
+    set(DOWNLOAD_METATOMIC_DEFAULT ON)
+    find_package(metatomic_torch ${METATOMIC_TORCH_VERSION} QUIET)
+    if (metatomic_torch_FOUND)
+        set(DOWNLOAD_METATOMIC_DEFAULT OFF)
+    endif()
+
+
+    option(DOWNLOAD_METATENSOR "Download metatensor package instead of using an already installed one" ${DOWNLOAD_METATENSOR_DEFAULT})
+    option(DOWNLOAD_METATOMIC "Download metatomic package instead of using an already installed one" ${DOWNLOAD_METATOMIC_DEFAULT})
+
+    if (DOWNLOAD_METATENSOR)
+        include(FetchContent)
+
+        set(URL_BASE "https://github.com/metatensor/metatensor/releases/download")
+        FetchContent_Declare(metatensor
+            URL ${URL_BASE}/metatensor-core-v${METATENSOR_CORE_VERSION}/metatensor-core-cxx-${METATENSOR_CORE_VERSION}.tar.gz
+            URL_HASH SHA256=${METATENSOR_CORE_SHA256}
+        )
+
+        message(STATUS "Fetching metatensor v${METATENSOR_CORE_VERSION} from github")
+        FetchContent_MakeAvailable(metatensor)
+
+        FetchContent_Declare(metatensor-torch
+            URL ${URL_BASE}/metatensor-torch-v${METATENSOR_TORCH_VERSION}/metatensor-torch-cxx-${METATENSOR_TORCH_VERSION}.tar.gz
+            URL_HASH SHA256=${METATENSOR_TORCH_SHA256}
+        )
+
+        message(STATUS "Fetching metatensor-torch v${METATENSOR_TORCH_VERSION} from github")
+        FetchContent_MakeAvailable(metatensor-torch)
+    else()
+        # make sure to fail the configuration if cmake can not find metatensor-torch
+        find_package(metatensor_torch REQUIRED ${METATENSOR_TORCH_VERSION})
+    endif()
+
+    if (DOWNLOAD_METATOMIC)
+        include(FetchContent)
+
+        set(URL_BASE "https://github.com/metatensor/metatomic/releases/download")
+        FetchContent_Declare(metatomic-torch
+            URL ${URL_BASE}/metatomic-torch-v${METATOMIC_TORCH_VERSION}/metatomic-torch-cxx-${METATOMIC_TORCH_VERSION}.tar.gz
+            URL_HASH SHA256=${METATOMIC_TORCH_SHA256}
+        )
+
+        message(STATUS "Fetching metatomic-torch v${METATOMIC_TORCH_VERSION} from github")
+        FetchContent_MakeAvailable(metatomic-torch)
+    else()
+        # make sure to fail the configuration if cmake can not find metatomic-torch
+        find_package(metatomic_torch REQUIRED ${METATOMIC_TORCH_VERSION})
+    endif()
+
+    if (DOWNLOAD_VESIN)
+        include(FetchContent)
+
+        FetchContent_Declare(
+            vesin
+            GIT_REPOSITORY https://github.com/Luthaf/vesin.git
+            GIT_TAG ${VESIN_GIT_TAG}
+        )
+
+        FetchContent_MakeAvailable(vesin)
+    else()
+        # make sure to fail the configuration if cmake can not find vesin
+        find_package(vesin REQUIRED ${VESIN_VERSION})
+    endif()
+
+    list(APPEND GMX_COMMON_LIBRARIES
+        vesin
+        metatensor
+        metatomic_torch
+        metatensor_torch
+    )
+
+endif()

cmake/gmxManageOpenMP.cmake

@@ -38,7 +38,7 @@
 if(GMX_OPENMP)
     # We should do OpenMP detection if we get here
     # OpenMP check must come before other CFLAGS!
-    find_package(OpenMP)
+    find_package(OpenMP REQUIRED C CXX)
     if(NOT OPENMP_FOUND)
         if(CMAKE_CXX_COMPILER_ID MATCHES "AppleClang")
             message(FATAL_ERROR "The compiler you are using does not support OpenMP parallelism, "

src/config.h.cmakein

@@ -482,6 +482,9 @@
 /* Define if we are building with an external FMM implementation */
 #cmakedefine01 GMX_USE_EXT_FMM
 
+/* Define if we are building with Metatomic */
+#cmakedefine01 GMX_METATOMIC
+
 /* Build using clang analyzer */
 #cmakedefine01 GMX_CLANG_ANALYZER
 

src/external/muparser/CMakeLists.txt

@@ -25,7 +25,7 @@ option(ENABLE_WIDE_CHAR "Enable wide character support" OFF)
 option(BUILD_SHARED_LIBS "Build shared/static libs" ON)
 
 if(ENABLE_OPENMP)
-    find_package(OpenMP REQUIRED)
+    find_package(OpenMP REQUIRED C CXX)
 endif()
 
 # Credit: https://stackoverflow.com/questions/2368811/how-to-set-warning-level-in-cmake/3818084

src/external/tng_io/src/tests/CMakeLists.txt

@@ -50,7 +50,7 @@ if(TNG_BUILD_TEST)
 endif()
 
 if(TNG_BUILD_EXAMPLES)
-    find_package(OpenMP)
+    find_package(OpenMP REQUIRED C CXX)
     if(OPENMP_FOUND)
         set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}")
         set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} ${OpenMP_EXE_LINKER_FLAGS}")

src/gromacs/applied_forces/CMakeLists.txt

@@ -69,6 +69,7 @@ add_subdirectory(qmmm)
 add_subdirectory(colvars)
 add_subdirectory(plumed)
 add_subdirectory(nnpot)
+add_subdirectory(metatomic)
 
 if (BUILD_TESTING)
     add_subdirectory(tests)

src/gromacs/applied_forces/metatomic/CMakeLists.txt

@@ -0,0 +1,52 @@
+#
+# This file is part of the GROMACS molecular simulation package.
+#
+# Copyright 2024- The GROMACS Authors
+# and the project initiators Erik Lindahl, Berk Hess and David van der Spoel.
+# Consult the AUTHORS/COPYING files and https://www.gromacs.org for details.
+#
+# GROMACS is free software; you can redistribute it and/or
+# modify it under the terms of the GNU Lesser General Public License
+# as published by the Free Software Foundation; either version 2.1
+# of the License, or (at your option) any later version.
+#
+# GROMACS is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
+# Lesser General Public License for more details.
+#
+# You should have received a copy of the GNU Lesser General Public
+# License along with GROMACS; if not, see
+# https://www.gnu.org/licenses, or write to the Free Software Foundation,
+# Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
+#
+# If you want to redistribute modifications to GROMACS, please
+# consider that scientific software is very special. Version
+# control is crucial - bugs must be traceable. We will be happy to
+# consider code for inclusion in the official distribution, but
+# derived work must not be called official GROMACS. Details are found
+# in the README & COPYING files - if they are missing, get the
+# official version at https://www.gromacs.org.
+#
+# To help us fund GROMACS development, we humbly ask that you cite
+# the research papers on the package. Check out https://www.gromacs.org.
+
+gmx_add_libgromacs_sources(
+    metatomic_options.cpp
+    metatomic_mdmodule.cpp
+    metatomic_topologypreprocessor.cpp
+)
+
+if (GMX_METATOMIC)
+    gmx_add_libgromacs_sources(
+        metatomic_forceprovider.cpp
+    )
+else()
+    gmx_add_libgromacs_sources(
+        metatomic_forceprovider_stub.cpp
+    )
+endif()
+
+if (BUILD_TESTING)
+    add_subdirectory(tests)
+endif()