Fix zmq and ROSS compilation issues

.gitignore

@@ -20,6 +20,8 @@
 /maint/codes.pc
 /test-driver
 .deps
+src/surrogate/zmqml/demozmqmlrequester
+src/surrogate/zmqml/libzmqmlrequester.so
 
 # make generated artifacts
 .dirstamp
@@ -44,3 +46,4 @@ install-mastiff/include/codes/model-net-method.h
 /build*
 .cache
 compile_commands.json
+__pycache__/

CODES-compile-instructions.sh

@@ -1,9 +1,11 @@
-#!/usr/bin bash -x
+#!/usr/bin/env bash
+set -euo pipefail
+set -x
 
 # Switches
-swm_enable=1
-union_enable=1
-torch_enable=0
+swm_enable=0
+union_enable=0
+torch_enable=1
 
 # Uncomment below for MPICH
 #export PATH=/usr/local/mpich-4.1.2/bin/:"$PATH"
@@ -19,30 +21,53 @@ fi
 # What to compile
 CUR_DIR="$PWD"
 
+
+
 ##### Downloading everything #####
 
-git clone https://github.com/codes-org/codes --depth=100 --branch=v1.5.0
-git clone https://github.com/ross-org/ross --depth=100 --branch=v8.1.0
+if [ ! -d codes/.git ]; then
+    git clone https://github.com/codes-org/codes --depth=100 --branch=v1.5.0
+else
+    echo "Using existing codes checkout: $(realpath codes)"
+fi
+
+if [ ! -d ross/.git ]; then
+    git clone https://github.com/ross-org/ross --depth=100 --branch=v8.1.0
+else
+    echo "Using existing ross checkout: $(realpath ross)"
+fi
 
 if [ $swm_enable = 1 ]; then
+    if [ ! -d argobots/.git ]; then
     git clone https://github.com/pmodels/argobots --depth=1
+else
+    echo "Using existing argobots checkout: $(realpath argobots)"
+fi
+    if [ ! -d swm-workloads/.git ]; then
     git clone https://github.com/codes-org/swm-workloads --branch=v1.2
+else
+    echo "Using existing swm-workloads checkout: $(realpath swm-workloads)"
+fi
 fi
 
 if [ $union_enable = 1 ]; then
     # Downloading conceptual
     curl -L https://sourceforge.net/projects/conceptual/files/conceptual/1.5.1b/conceptual-1.5.1b.tar.gz -o conceptual-1.5.1b.tar.gz
     tar xvf conceptual-1.5.1b.tar.gz
     # Downloading union
-    git clone https://github.com/SPEAR-UIC/Union
+    if [ ! -d Union/.git ]; then
+        git clone https://github.com/SPEAR-UIC/Union
+    else
+        echo "Using existing Union checkout: $(realpath Union)"
+    fi
     pushd Union && git checkout 99b3df3 && popd
 fi
 
 ##### COMPILING #####
 
-mkdir ross/build
+mkdir -p ross/build
 pushd ross/build
-cmake .. -DROSS_BUILD_MODELS=ON -DCMAKE_INSTALL_PREFIX="$(realpath ./bin)" \
+cmake .. -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DROSS_BUILD_MODELS=ON -DCMAKE_INSTALL_PREFIX="$(realpath ./bin)" \
   -DCMAKE_C_COMPILER=mpicc -DCMAKE_BUILD_TYPE=Debug -DCMAKE_C_FLAGS="-g -Wall"
 #make VERBOSE=1
 make install -j4
@@ -53,7 +78,7 @@ popd
 if [ $swm_enable = 1 ]; then
     pushd swm-workloads/swm
     ./prepare.sh
-    mkdir build
+    mkdir -p build
     pushd build
     ../configure --disable-shared --prefix="$(realpath ./bin)" CC=mpicc CXX=mpicxx CFLAGS=-g CXXFLAGS=-g
     #make V=1 && make install
@@ -64,7 +89,7 @@ if [ $swm_enable = 1 ]; then
 
     pushd argobots
     ./autogen.sh
-    mkdir build
+    mkdir -p build
     pushd build
     #../configure --enable-debug=all --disable-fast --disable-shared --prefix="$(realpath ./bin)" CC=mpicc CXX=mpicxx CFLAGS=-g CXXFLAGS=-g
     ../configure --disable-shared --prefix="$(realpath ./bin)" CC=mpicc CXX=mpicxx CFLAGS=-g CXXFLAGS=-g
@@ -97,16 +122,186 @@ if [ $union_enable = 1 ]; then
 fi
 
 
-mkdir codes/build
+
+# Make system pkg-config metadata visible even when Conda's pkg-config is active.
+# This is needed for libzmq.pc on systems where ZeroMQ is installed through the OS
+# but the active Conda environment's pkg-config only searches Conda pkgconfig dirs.
+if ! pkg-config --exists libzmq 2>/dev/null; then
+    for pcdir in \
+        /usr/lib/x86_64-linux-gnu/pkgconfig \
+        /usr/lib64/pkgconfig \
+        /usr/lib/pkgconfig \
+        /usr/local/lib/pkgconfig \
+        /usr/local/lib64/pkgconfig \
+        /opt/homebrew/lib/pkgconfig \
+        /usr/share/pkgconfig
+    do
+        if [ -d "$pcdir" ]; then
+            export PKG_CONFIG_PATH="$pcdir:${PKG_CONFIG_PATH:-}"
+        fi
+    done
+fi
+
+if ! pkg-config --exists libzmq 2>/dev/null; then
+    echo "WARNING: pkg-config still cannot find libzmq.pc." >&2
+    echo "         If ZMQML fails to build, install the ZeroMQ development package" >&2
+    echo "         or set PKG_CONFIG_PATH to the directory containing libzmq.pc." >&2
+fi
+
+# Build local ZMQML requester library required by director-client.C
+pushd codes/src/surrogate/zmqml
+make clean
+make
+test -f libzmqmlrequester.so
+test -f zmqmlrequester.h
+popd
+
+# Make imported zmqmlrequester target visible to doc/example and tests.
+python3 - <<'INNERPY'
+from pathlib import Path
+cm = Path("codes/src/CMakeLists.txt")
+text = cm.read_text()
+old = "add_library(zmqmlrequester SHARED IMPORTED )"
+new = "add_library(zmqmlrequester SHARED IMPORTED GLOBAL)"
+if old in text:
+    cm.write_text(text.replace(old, new))
+elif new in text:
+    pass
+else:
+    raise SystemExit("Could not find zmqmlrequester imported target line in codes/src/CMakeLists.txt")
+INNERPY
+
+mkdir -p codes/build
 pushd codes/build
 
+torch_cmake_prefix=""
+torch_dir=""
+
+if [ "$torch_enable" = 1 ]; then
+    torch_cmake_prefix="$(python3 - <<'INNERPY'
+import torch
+print(torch.utils.cmake_prefix_path)
+INNERPY
+)"
+    torch_dir="${torch_cmake_prefix}/Torch"
+
+    if [ ! -f "${torch_dir}/TorchConfig.cmake" ]; then
+        echo "ERROR: TorchConfig.cmake not found at: ${torch_dir}/TorchConfig.cmake" >&2
+        echo "       torch.utils.cmake_prefix_path returned: ${torch_cmake_prefix}" >&2
+        exit 1
+    fi
+
+    echo "Using Torch CMake prefix: ${torch_cmake_prefix}"
+    echo "Using Torch_DIR: ${torch_dir}"
+
+    # CUDA is intentionally opt-in.
+    # Default to CPU-only Torch-JIT compilation unless CUDA_HOME is explicitly set.
+    #
+    # To enable CUDA, run for example:
+    #   export CUDA_HOME=/usr/local/cuda-12.4
+    #   ./CODES-compile-instructions.sh
+    torch_cuda_version="$(python3 - <<'INNERPY'
+import torch
+print(torch.version.cuda or "")
+INNERPY
+)"
+
+    cuda_arch=""
+    if [ -z "${CUDA_HOME:-}" ] && [ -n "${torch_cuda_version}" ]; then
+        echo "ERROR: CUDA_HOME is not set, so this script is defaulting to CPU-only Torch-JIT compilation." >&2
+        echo "       However, the active Python environment has a CUDA-enabled PyTorch build:" >&2
+        echo "       torch.version.cuda=${torch_cuda_version}" >&2
+        echo "" >&2
+        echo "       CMake cannot use a CUDA-enabled PyTorch package as a CPU-only LibTorch package." >&2
+        echo "       Choose one of the following:" >&2
+        echo "         1. For CPU-only compilation, install a CPU-only PyTorch build in this environment." >&2
+        echo "         2. For CUDA compilation, export CUDA_HOME to your CUDA toolkit root." >&2
+        echo "" >&2
+        echo "       Example CUDA build:" >&2
+        echo "         export CUDA_HOME=/usr/local/cuda-12.4" >&2
+        echo "         bash CODES-compile-instructions.sh" >&2
+        exit 1
+    fi
+
+    if [ -n "${CUDA_HOME:-}" ]; then
+        if [ ! -f "${CUDA_HOME}/include/cuda_runtime_api.h" ]; then
+            echo "ERROR: CUDA_HOME is set, but missing CUDA header: ${CUDA_HOME}/include/cuda_runtime_api.h" >&2
+            exit 1
+        fi
+
+        if [ ! -f "${CUDA_HOME}/lib64/libcudart.so" ] && [ ! -f "${CUDA_HOME}/lib/libcudart.so" ]; then
+            echo "ERROR: CUDA_HOME is set, but missing CUDA runtime library under ${CUDA_HOME}/lib64 or ${CUDA_HOME}/lib" >&2
+            exit 1
+        fi
+
+        if [ ! -x "${CUDA_HOME}/bin/nvcc" ]; then
+            echo "ERROR: CUDA_HOME is set, but missing CUDA compiler: ${CUDA_HOME}/bin/nvcc" >&2
+            exit 1
+        fi
+
+        if [ ! -d "${CUDA_HOME}/nvvm/libdevice" ]; then
+            echo "ERROR: CUDA_HOME is set, but missing CUDA libdevice directory: ${CUDA_HOME}/nvvm/libdevice" >&2
+            exit 1
+        fi
+
+        if command -v nvidia-smi >/dev/null 2>&1; then
+            cuda_arch="$(nvidia-smi --query-gpu=compute_cap --format=csv,noheader 2>/dev/null | head -n1 | tr -d '.[:space:]' || true)"
+        fi
+
+        if [ -z "${cuda_arch}" ]; then
+            echo "WARNING: Could not auto-detect GPU compute capability with nvidia-smi." >&2
+            echo "         Falling back to CMAKE_CUDA_ARCHITECTURES=80." >&2
+            cuda_arch="80"
+        fi
+
+        export CUDA_HOME
+        export CUDA_PATH="${CUDA_HOME}"
+        export CUDA_ROOT="${CUDA_HOME}"
+        export CUDA_TOOLKIT_ROOT_DIR="${CUDA_HOME}"
+        export CUDAToolkit_ROOT="${CUDA_HOME}"
+        export CUDACXX="${CUDA_HOME}/bin/nvcc"
+        export PATH="${CUDA_HOME}/bin:${PATH}"
+        export LD_LIBRARY_PATH="${CUDA_HOME}/lib64:${CUDA_HOME}/lib:${LD_LIBRARY_PATH:-}"
+
+        echo "CUDA_HOME is set; enabling CUDA Torch-JIT compilation."
+        echo "Using CUDA_HOME: ${CUDA_HOME}"
+        echo "Using CUDACXX: ${CUDACXX}"
+        echo "Using CMAKE_CUDA_ARCHITECTURES=${cuda_arch}"
+    else
+        echo "CUDA_HOME is not set; forcing CPU-only Torch-JIT compilation."
+
+        # Prevent accidental CUDA discovery from /usr/local/cuda, nvcc on PATH,
+        # inherited CMake cache variables, or CUDA-enabled PyTorch metadata.
+        unset CUDA_HOME
+        unset CUDA_PATH
+        unset CUDA_ROOT
+        unset CUDA_TOOLKIT_ROOT_DIR
+        unset CUDAToolkit_ROOT
+        unset CUDACXX
+        unset CMAKE_CUDA_COMPILER
+    fi
+fi
+
+cmake_prefix_path="$(realpath "$CUR_DIR/ross/build/bin")"
+if [ "$torch_enable" = 1 ]; then
+    cmake_prefix_path="${cmake_prefix_path};${torch_cmake_prefix}"
+fi
+
 make_args_codes=(
-    -DCMAKE_PREFIX_PATH="$(realpath "$CUR_DIR/ross/build/bin")"
+    -DCMAKE_PREFIX_PATH="${cmake_prefix_path}"
     -DCMAKE_CXX_COMPILER=mpicxx -DCMAKE_C_COMPILER=mpicc
     -DCMAKE_C_FLAGS="-g -Wall"
     -DCMAKE_CXX_FLAGS="-g -Wall"
+    -DTHREADS_PREFER_PTHREAD_FLAG=ON
+    -DCMAKE_THREAD_LIBS_INIT="-pthread"
+    -DCMAKE_HAVE_THREADS_LIBRARY=1
+    -DCMAKE_USE_PTHREADS_INIT=1
+    -DCMAKE_USE_WIN32_THREADS_INIT=0
     -DCMAKE_BUILD_TYPE=Debug -DBUILD_TESTING=ON
     -DCMAKE_INSTALL_PREFIX="$(realpath bin)"
+    -DZMQML_BUILD_PATH="$(realpath "$CUR_DIR/codes/src/surrogate/zmqml")"
+    -DZeroMQ_INCLUDE_DIR=/usr/include
+    -DZeroMQ_LIBRARY=/usr/lib/x86_64-linux-gnu/libzmq.so
 )
 if [ $swm_enable = 1 ]; then
     make_args_codes=(
@@ -121,8 +316,32 @@ if [ $union_enable = 1 ]; then
         -DUNION_PKG_CONFIG_PATH="$(realpath "$CUR_DIR/Union/install/lib/pkgconfig")"
     )
 fi
-if [ $torch_enable = 1 ]; then
-    make_args_codes=("${make_args_codes[@]}" -DUSE_TORCH=true)
+if [ "$torch_enable" = 1 ]; then
+    make_args_codes=(
+        "${make_args_codes[@]}"
+        -DUSE_TORCH=true
+        -DTorch_DIR="${torch_dir}"
+    )
+
+    if [ -n "${CUDA_HOME:-}" ]; then
+        make_args_codes=(
+            "${make_args_codes[@]}"
+            -DCUDA_TOOLKIT_ROOT_DIR="${CUDA_HOME}"
+            -DCUDAToolkit_ROOT="${CUDA_HOME}"
+            -DCUDA_PATH="${CUDA_HOME}"
+            -DCUDA_ROOT="${CUDA_HOME}"
+            -DCMAKE_CUDA_COMPILER="${CUDA_HOME}/bin/nvcc"
+            -DCMAKE_CUDA_ARCHITECTURES="${cuda_arch}"
+            -DCUDA_INCLUDE_DIRS="${CUDA_HOME}/include"
+            -DCUDA_CUDART_LIBRARY="${CUDA_HOME}/lib64/libcudart.so"
+        )
+    else
+        make_args_codes=(
+            "${make_args_codes[@]}"
+            -DCMAKE_DISABLE_FIND_PACKAGE_CUDA=ON
+            -DCMAKE_DISABLE_FIND_PACKAGE_CUDAToolkit=ON
+        )
+    fi
 else
     make_args_codes=("${make_args_codes[@]}" -DUSE_TORCH=false)
 fi