Add Colvars module version 2023-07-21

.github/workflows/build_cmake.yml

@@ -17,7 +17,7 @@ jobs:
       matrix:
         config:
         - {
-            name: "Windows 2019 MSVC", artifact: "Windows-MSVC.7z",
+            name: "Windows Latest MSVC", artifact: "Windows-MSVC.7z",
             os: windows-2019,
             cc: "cl", cxx: "cl",
             environment_script: "C:/Program Files (x86)/Microsoft Visual Studio/2019/Enterprise/VC/Auxiliary/Build/vcvars64.bat",
@@ -30,8 +30,8 @@ jobs:
             gpu_var: "Off"
           }
         - {
-            name: "macOS Latest gcc with OpenCL", artifact: "macOS-gcc-OpenCL.7z",
-            os: macos-latest,
+            name: "macOS 11 gcc with OpenCL", artifact: "macOS-gcc-OpenCL.7z",
+            os: macos-11, # Don't upgrade to macOS 12, see Issue #4646
             cc: "gcc-10", cxx: "g++-10",
             gpu_var: "OpenCL"
 

CMakeLists.txt

@@ -572,6 +572,9 @@ include(gmxManageTNG)
 
 include(gmxManageLmfit)
 
+include(gmxManageColvars)
+include(gmxManageLepton)
+
 # The earliest version of the CUDA toolkit that supports c++14 is 9.0
 set(REQUIRED_CUDA_VERSION 9.0)
 set(REQUIRED_CUDA_COMPUTE_CAPABILITY 3.0)

cmake/gmxManageColvars.cmake

@@ -0,0 +1,17 @@
+# This file is part of the Collective Variables module (Colvars).
+# The original version of Colvars and its updates are located at:
+# https://github.com/Colvars/colvars
+# Please update all Colvars source files before making any changes.
+# If you wish to distribute your changes, please submit them to the
+# Colvars repository at GitHub.
+
+function(gmx_manage_colvars)
+  file(GLOB COLVARS_SOURCES ${PROJECT_SOURCE_DIR}/src/external/colvars/*.cpp)
+  add_library(colvars OBJECT ${COLVARS_SOURCES})
+  # Colvars requires a correct definition of __cplusplus, which MSVC doesn't give by default
+  target_compile_options(colvars PRIVATE $<$<CXX_COMPILER_ID:MSVC>:/Zc:__cplusplus>)
+endfunction()
+
+function(gmx_include_colvars_headers)
+  target_include_directories(libgromacs PRIVATE ${PROJECT_SOURCE_DIR}/src/external/colvars)
+endfunction()

cmake/gmxManageLepton.cmake

@@ -0,0 +1,22 @@
+# This file is part of the Collective Variables module (Colvars).
+# The original version of Colvars and its updates are located at:
+# https://github.com/Colvars/colvars
+# Please update all Colvars source files before making any changes.
+# If you wish to distribute your changes, please submit them to the
+# Colvars repository at GitHub.
+
+function(gmx_manage_lepton)
+
+  # Add Lepton library, which is developed and distributed as part of OpenMM:
+  # https://github.com/openmm/openmm
+
+  file(GLOB LEPTON_SOURCES ${PROJECT_SOURCE_DIR}/src/external/lepton/src/*.cpp)
+  add_library(lepton OBJECT ${LEPTON_SOURCES})
+
+  target_include_directories(lepton PRIVATE ${PROJECT_SOURCE_DIR}/src/external/lepton/include)
+  target_compile_options(lepton PRIVATE -DLEPTON_BUILDING_STATIC_LIBRARY)
+
+  # Set flags so that Colvars can leverage Lepton functionality
+  target_include_directories(colvars PRIVATE ${PROJECT_SOURCE_DIR}/src/external/lepton/include)
+  target_compile_options(colvars PRIVATE -DLEPTON -DLEPTON_USE_STATIC_LIBRARIES)
+endfunction()

cmake/gmxVersionInfo.cmake

@@ -248,7 +248,7 @@ set(REGRESSIONTEST_MD5SUM "ff0a01050c3c8fd77806b7c70b423fc3" CACHE INTERNAL "MD5
 # If you are distributing a patch to GROMACS, then this change would
 # be great as part of your patch. Otherwise for personal use, you can
 # also just set a CMake cache variable.
-set(GMX_VERSION_STRING_OF_FORK "" CACHE INTERNAL
+set(GMX_VERSION_STRING_OF_FORK "Colvars-2023-07-21" CACHE INTERNAL
     "Version string for forks of GROMACS to set to describe themselves")
 mark_as_advanced(GMX_VERSION_STRING_OF_FORK)
 if (GMX_VERSION_STRING_OF_FORK)