Skp 2026

.github/workflows/ci.yml

@@ -14,39 +14,48 @@ jobs:
         cfg:
           - label: L-Gnu
             runs-on: ubuntu-latest
+            torch: OFF
             python-version: "3.10"
             blas: MKL
             build_type: Release
             cmargs: >
+              -D TORCH_SWITCH=OFF
+              -D BUILD_SHARED_LIBS=ON
+              -D LIBEFP_ENABLE_OPENMP=ON
+            pytest-marker-expr: "test"  # i.e., all
+
+          - label: L-Torch
+            runs-on: ubuntu-latest
+            torch: ON
+            python-version: "3.10"
+            blas: MKL
+            build_type: Release
+            cmargs: >
+              -D TORCH_SWITCH=ON
               -D BUILD_SHARED_LIBS=ON
               -D LIBEFP_ENABLE_OPENMP=ON
-              # uncomment the following two options to look for possible memory-related bugs in openmp 
-              # however, the tests will take ~10 times longer
-              #-D CMAKE_C_FLAGS="-fsanitize=thread -g"
-              #-D CMAKE_EXE_LINKER_FLAGS="-fsanitize=thread"
             pytest-marker-expr: "test"  # i.e., all
 
           - label: L-Gnu
             runs-on: ubuntu-latest
+            torch: OFF
             python-version: "3.10"
             blas: OBL
             build_type: Release
             cmargs: >
+              -D TORCH_SWITCH=OFF
               -D BUILD_SHARED_LIBS=ON
               -D LIBEFP_ENABLE_OPENMP=ON
-              # uncomment the following two options to look for possible memory-related bugs in openmp 
-              # however, the tests will take ~10 times longer
-              # this workflow was crashing with these options in pytests due to conflict of TSan and libgomp
-              #-D CMAKE_C_FLAGS="-fsanitize=thread -g"
-              #-D CMAKE_EXE_LINKER_FLAGS="-fsanitize=thread"
             pytest-marker-expr: "test"
 
           - label: L-Intel
             runs-on: ubuntu-latest
+            torch: OFF
             python-version: "3.10"
             blas: MKL
             build_type: Release
             cmargs: >
+              -D TORCH_SWITCH=OFF
               -D CMAKE_C_COMPILER=icx
               -D CMAKE_CXX_COMPILER=icpx
               -D CMAKE_C_FLAGS="--gcc-toolchain=${CONDA_PREFIX} --sysroot=${CONDA_PREFIX}/${HOST}/sysroot -target ${HOST}"
@@ -56,35 +65,37 @@ jobs:
             pytest-marker-expr: "not dict_5"  # the forced fail fails?
 
           - label: M-Clang
-            # NaNs in tests on macos-latest (macos-12)
-            #runs-on: macos-13
             runs-on: macos-latest
+            torch: OFF
             python-version: "3.10"
             blas: OBL
             build_type: Release
             cmargs: >
+              -D TORCH_SWITCH=OFF
               -D BUILD_SHARED_LIBS=ON
               -D LIBEFP_ENABLE_OPENMP=ON
               pytest-marker-expr: "test"
 
           - label: M-Clang
-            # NaNs in tests on macos-latest (macos-12)
-            #runs-on: macos-13
             runs-on: macos-15-intel
+            torch: OFF
             python-version: "3.10"
             blas: ACC
             build_type: Release
             cmargs: >
+              -D TORCH_SWITCH=OFF
               -D BUILD_SHARED_LIBS=ON
               -D LIBEFP_ENABLE_OPENMP=ON
             pytest-marker-expr: "test"
 
           - label: W-MinGW
             runs-on: windows-latest
+            torch: OFF
             python-version: "3.10"
             blas: MKL
             build_type: Release
             cmargs: >
+              -D TORCH_SWITCH=OFF
               -D CMAKE_C_COMPILER="gcc.exe"
               -D CMAKE_CXX_COMPILER="g++.exe"
               -D CMAKE_Fortran_COMPILER="gfortran.exe"
@@ -130,6 +141,10 @@ jobs:
             if [[ "${{ matrix.cfg.label }}" == "L-Intel" ]]; then
               sed -i "s/#- dpcpp_linux-64/- dpcpp_linux-64/g" export.yaml
             fi
+            if [[ "${{ matrix.cfg.torch }}" == "ON" ]]; then
+              # Append pytorch-cpu to the end of the dependencies list
+              sed -i "/dependencies:/a \  - pytorch-cpu" export.yaml
+            fi
           fi
           if [[ "${{ runner.os }}" == "macOS" ]]; then
             :
@@ -157,6 +172,12 @@ jobs:
           #   sed -E -i.bak "s;;;g" export.yaml
           cat export.yaml
 
+      - name: Install LibTorch
+        run: |
+          if [[ "${{ matrix.cfg.torch }}" == "ON" ]]; then
+            sed -i "/dependencies:/a \  - pytorch-cpu" export.yaml
+          fi
+
       - name: Install dependencies
         uses: conda-incubator/setup-miniconda@v3
         with:
@@ -165,7 +186,7 @@ jobs:
           python-version: ${{ matrix.cfg.python-version }}
           channels: conda-forge
           conda-remove-defaults: true
-
+      
       - name: Environment Information
         run: |
           conda info

CMakeLists.txt

@@ -1,24 +1,11 @@
+#message(STATUS ">>> DEBUG: CMake is reading the top-level file")
+
 cmake_minimum_required(VERSION 3.16)
 if (POLICY CMP0135)
 	cmake_policy(SET CMP0135 NEW)
 endif ()
 
 # extract project version from source
-
-if(NOT DEFINED torch_switch)
-    if(DEFINED ENV{TORCH_SWITCH})
-        set(torch_switch $ENV{TORCH_SWITCH})
-    else()
-        set(torch_switch OFF)
-    endif()
-endif()
-
-option(torch_switch "Enable Torch library integration" ${TORCH_SWITCH})
-
-if(torch_switch)
-    add_definitions(-DTORCH_SWITCH)
-endif()
-
 file(STRINGS "src/efp.h" _src_efp_h REGEX "LIBEFP_VERSION_STRING")
 
 if (${_src_efp_h} MATCHES "^#define LIBEFP_VERSION_STRING \"(.*)\"$")
@@ -36,6 +23,50 @@ project(
 #set(CMAKE_INSTALL_PREFIX "${LIBEFP_DIR}" CACHE PATH "Installation directory")
 #set(CMAKE_INSTALL_LIBDIR "lib")
 
+################# TORCH #####################################################
+
+if(NOT DEFINED TORCH_SWITCH)
+    if(DEFINED ENV{TORCH_SWITCH})
+        set(TORCH_SWITCH $ENV{TORCH_SWITCH})
+    else()
+        set(TORCH_SWITCH OFF)
+    endif()
+endif()
+
+option(TORCH_SWITCH "Enable Torch library integration" ${TORCH_SWITCH})
+
+#option(TORCH_SWITCH "Enable Torch library integration" ON)
+
+if(TORCH_SWITCH)
+    # Tell CMake to go find LibTorch 
+    # (It will look in CMAKE_PREFIX_PATH, which points to your local folder or Conda)
+    find_package(Torch REQUIRED)
+
+    # Define your internal project paths
+    # Use CMAKE_CURRENT_SOURCE_DIR so it's always relative to where the code is
+    set(TORCHANI_DIR "${CMAKE_CURRENT_SOURCE_DIR}/efpmd/torch")
+
+    # Use the variables
+    add_definitions(-DTORCH_SWITCH)
+
+    # These variables were created by find_package(Torch)
+    include_directories(${TORCH_INCLUDE_DIRS})
+
+    # This is your internal directory
+    include_directories(${TORCHANI_DIR})
+
+    # Link to the target 
+    # Use the variable created by find_package(Torch)
+    # target_link_libraries(efp PRIVATE ${TORCH_LIBRARIES})
+
+    message(STATUS "Compiling with Torch functionality")
+    message(STATUS "Torch found: ${TORCH_FOUND}")
+    message(STATUS "Torch Include Dirs: ${TORCH_INCLUDE_DIRS}")
+else()
+    message(STATUS "Compiling without Torch functionality")
+endif()
+
+
 ### LVS needs this on MacOS silicon
 set(CMAKE_CXX_STANDARD 17)
 
@@ -59,6 +90,7 @@ if (NOT DEFINED ${efp}_IS_TOP_LEVEL)
     set(${efp}_IS_TOP_LEVEL ${PROJECT_IS_TOP_LEVEL})
 endif ()
 
+
 ################################### Options ####################################
 include(psi4OptionsTools)
 if (${efp}_IS_TOP_LEVEL)
@@ -232,8 +264,15 @@ install(FILES fraglib/makefp.inp
 install(DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/fraglib
         DESTINATION ${CMAKE_INSTALL_DATADIR}/${efp})
 
-#install(DIRECTORY ${PROJECT_SOURCE_DIR}/nnlib
-#        DESTINATION ${CMAKE_INSTALL_DATADIR}/${efp})
+if (TORCH_SWITCH)
+    message(STATUS "Copying nnlib potentials to CMAKE_INSTALL_DATADIR/libefp directory...")
+    message(STATUS "CMAKE_BINARY_DIR is ${CMAKE_BINARY_DIR}")
+    message(STATUS "CMAKE_INSTALL_DATADIR is ${CMAKE_INSTALL_DATADIR}")
+    file(COPY ${PROJECT_SOURCE_DIR}/nnlib 
+         DESTINATION ${CMAKE_BINARY_DIR})
+    install(DIRECTORY ${PROJECT_SOURCE_DIR}/nnlib
+            DESTINATION ${CMAKE_INSTALL_DATADIR}/${efp})
+endif()
 
 # headers NOT namespace protected
 install(FILES ${src_prefix}/efp.h

compile.sh

@@ -1,19 +1,16 @@
 #!/bin/csh
 
 rm -rf build
+rm -rf installed
 mkdir build
 
 if ( "$TORCH_SWITCH" == "ON" ) then
-    echo "Building with Torch integration..."
-    echo "TORCH_DIR = ${TORCH_INSTALLED_DIR}"
-    cd build
     setenv TORCH_CXX_FLAGS "-D_GLIBCXX_USE_CXX11_ABI=0"
-    cmake -DCMAKE_INSTALL_PREFIX=${INSTALLATION_DIR} -DCMAKE_PREFIX_PATH=${TORCH_INSTALLED_DIR} -DCMAKE_VERBOSE_MAKEFILE:BOOL=ON ..
-    #cmake -DCMAKE_PREFIX_PATH=${TORCH_INSTALLED_DIR} -DCMAKE_VERBOSE_MAKEFILE:BOOL=ON ..
-    make VERBOSE=1 
+    cmake -H. -Bbuild -DCMAKE_INSTALL_PREFIX=${INSTALLATION_DIR}    
+    cd build
+    make VERBOSE=1
     make install
 else
-    echo "Building without Torch integration..."
     cmake -H. -Bbuild -DCMAKE_INSTALL_PREFIX=${INSTALLATION_DIR}
     cd build
     make VERBOSE=1

efpmd/CMakeLists.txt

@@ -1,16 +1,14 @@
 
-if(NOT DEFINED torch_switch)
-    if(DEFINED ENV{TORCH_SWITCH})
-        set(torch_switch $ENV{TORCH_SWITCH})
-    else()
-        set(torch_switch OFF)
-    endif()
-endif()
+option(TORCH_SWITCH "Enable Torch library integration" ${TORCH_SWITCH})
 
-option(torch_switch "Enable Torch library integration" ${TORCH_SWITCH})
+if(TORCH_SWITCH)
+ add_library(ctorch OBJECT torch/c_libtorch.cc)
+endif()
 
-if(torch_switch)
-    add_definitions(-DTORCH_SWITCH)
+if(TORCH_SWITCH)
+  message("TORCH_INSTALL_PREFIX =  ${TORCH_INSTALL_PREFIX}")
+  message("TORCH_LIBRARIES =  ${TORCH_LIBRARIES}")
+  message("TORCH_INCLUDE_DIRS =  ${TORCH_INCLUDE_DIRS}")
 endif()
 
 add_library(
@@ -28,12 +26,7 @@ add_library(
     libopt/timer.f
   )
 
-if(torch_switch)
- find_package(Torch REQUIRED)
- add_library(ctorch OBJECT torch/c_libtorch.cc)
-endif()
-
-if(torch_switch)
+if(TORCH_SWITCH)
   message(STATUS "Torch integration enabled.")
   add_executable(
     efpmd
@@ -74,32 +67,22 @@ else()
   )
 endif()
 
-#set(TORCH_INCLUDE_DIRS "/depot/lslipche/data/skp/libtorch/include/;/depot/lslipche/data/skp/libtorch/include/torch/csrc/api/include")
-
-set(TORCH_INCLUDE_DIRS "$ENV{LIBTORCH_INCLUDE_DIRS}" CACHE PATH "Torch include directories")
-
-if(torch_switch)
-  message("TORCH_INSTALL_PREFIX =  ${TORCH_INSTALL_PREFIX}")
-  message("TORCH_LIBRARIES =  ${TORCH_LIBRARIES}")
-  message("TORCH_INCLUDE_DIRS =  ${TORCH_INCLUDE_DIRS}")
-endif()
-
 #CXX_STANDARD 14
 
 set_target_properties(efpmd PROPERTIES
   CXX_STANDARD 17
   CXX_STANDARD_REQUIRED YES
 )
 
-if(torch_switch)
+if(TORCH_SWITCH)
   target_include_directories(
   ctorch
   PRIVATE
     ${TORCH_INCLUDE_DIRS}
   )
 endif()
 
-if(torch_switch)
+if(TORCH_SWITCH)
   target_include_directories(
   efpmd
   PRIVATE
@@ -119,15 +102,15 @@ else()
   )
 endif()
 
-if(torch_switch)
+if(TORCH_SWITCH)
   target_link_libraries(
   ctorch
   PUBLIC
     "${TORCH_LIBRARIES}"
   )
 endif()
 
-if(torch_switch)
+if(TORCH_SWITCH)
   target_link_libraries(
   efpmd
   PUBLIC
@@ -149,15 +132,14 @@ else()
   )
 endif()
 
-
 target_compile_definitions(
   efpmd
   PRIVATE
     $<BUILD_INTERFACE:FRAGLIB_PATH="/../fraglib">
     $<INSTALL_INTERFACE:FRAGLIB_PATH="${CMAKE_INSTALL_DATADIR}/${efp}/fraglib">
     $<BUILD_INTERFACE:ML_PATH="../nnlib/">
-#    $<INSTALL_INTERFACE:ML_PATH="${CMAKE_INSTALL_DATADIR}/${efp}/nnlib">
-  )
+    $<INSTALL_INTERFACE:ML_PATH="${CMAKE_INSTALL_DATADIR}/${efp}/nnlib">
+)
 
 add_executable(${efp}::efpmd ALIAS efpmd)