Toolchain: Remove redundant exporting variables

[Growl1234]

• Remove redundant exporting variables
• For CMake 4.x compatibility: Add -DCMAKE_POLICY_VERSION_MINIMUM=3.5 flag to libXC installing script, and update ScaLAPACK to version 2.2.3.

[Copilot]

Pull request overview

This PR streamlines the ABACUS toolchain install scripts by reducing redundant environment-variable exports in generated setup_* files (relying more consistently on prepend_path), while also updating some package configuration details (e.g., ScaLAPACK versions and a LibXC CMake option).

Changes:

• Remove redundant export ...="$dir:$VAR" patterns in multiple install scripts and standardize variable expansion/quoting.
• Adjust how toolchain setup files populate CPATH, CMAKE_PREFIX_PATH, PKG_CONFIG_PATH, and library paths via prepend_path.
• Update ScaLAPACK main/alt versions (and checksums) in centralized package version management.

Reviewed changes

Copilot reviewed 21 out of 21 changed files in this pull request and generated 6 comments.

Show a summary per file

File	Description
toolchain/scripts/stage4/install_rapidjson.sh	Simplifies setup generation (use prepend_path + consolidated exports) and standardizes quoting.
toolchain/scripts/stage4/install_nep.sh	Removes redundant exports in generated setup file; keeps root/flags exports.
toolchain/scripts/stage4/install_libtorch.sh	Removes redundant exports in setup generation (but currently impacts CPU include path setup).
toolchain/scripts/stage4/install_libri.sh	Simplifies CPATH setup and standardizes quoting.
toolchain/scripts/stage4/install_libnpy.sh	Simplifies CPATH setup and standardizes quoting.
toolchain/scripts/stage4/install_libcomm.sh	Simplifies CPATH setup and standardizes quoting.
toolchain/scripts/stage4/install_cereal.sh	Simplifies setup generation and adjusts CMake prefix handling.
toolchain/scripts/stage3/install_scalapack.sh	Removes redundant exports from path-setup block; keeps root/flags exports.
toolchain/scripts/stage3/install_libxc.sh	Simplifies setup generation and adds a CMake policy minimum option.
toolchain/scripts/stage3/install_fftw.sh	Removes redundant exports in setup generation.
toolchain/scripts/stage3/install_elpa.sh	Removes redundant exports in setup generation and consolidates ELPA_ROOT export.
toolchain/scripts/stage2/install_openblas.sh	Removes redundant exports in one block; still sets/uses pkg-config/cmake prefix paths in setup.
toolchain/scripts/stage2/install_aocl.sh	Drops previously generated path-prepend setup block; keeps AOCL flags/root exports.
toolchain/scripts/stage1/install_openmpi.sh	Removes redundant exports and attempts to switch to prepend_path for env setup.
toolchain/scripts/stage1/install_mpich.sh	Removes redundant exports and attempts to switch to prepend_path for env setup.
toolchain/scripts/stage1/install_intelmpi.sh	Removes non-system PATH/lib/include prepend block; keeps wrapper/flags exports.
toolchain/scripts/stage0/install_intel.sh	Removes redundant path-prepend block; keeps compiler/flags exports.
toolchain/scripts/stage0/install_gcc.sh	Removes redundant exports in generated setup file; keeps prepend-based env setup.
toolchain/scripts/stage0/install_cmake.sh	Removes redundant PATH export and relies on prepend_path.
toolchain/scripts/stage0/install_amd.sh	Removes redundant path-prepend block; keeps compiler/flags exports.
toolchain/scripts/package_versions.sh	Bumps ScaLAPACK versions/checksums in centralized version list.

Comments suppressed due to low confidence (1)

toolchain/scripts/stage3/install_scalapack.sh:130

• SCALAPACK_ROOT is exported twice in the generated setup file. This is redundant and makes future edits error-prone; keep a single export (preferably once in the common export block).

    cat << EOF >> "${BUILDDIR}/setup_scalapack"
export SCALAPACK_ROOT="${pkg_install_dir}"
export SCALAPACK_LDFLAGS="${SCALAPACK_LDFLAGS}"
export SCALAPACK_LIBS="${SCALAPACK_LIBS}"
export SCALAPACK_ROOT="${pkg_install_dir}"
export CP_DFLAGS="\${CP_DFLAGS} IF_MPI(-D__SCALAPACK|)"

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[QuantumMisaka]

Thanks for your PR! I'll have some quick tests

[QuantumMisaka]

There is a problem during my quick test for gnu toolchain in my WSL environment

🖥️  System Information:
   ├─ OS: Linux x86_64
   ├─ Kernel: 6.6.87.2-microsoft-standard-WSL2
   ├─ glibc: 2.35
   ├─ CPU Cores: 32
   ├─ CPU Model: AMD Ryzen 9 3950X 16-Core Processor
   ├─ Memory: 31GB
   └─ GPU: NVIDIA GeForce RTX 2070 SUPER

⚙️  Build Configuration:
   ├─ MPI Mode:       openmpi
   ├─ Math Mode:      openblas
   ├─ Target CPU:     native
   ├─ GPU Version:    no
   └─ Parallel Jobs:  32

...


==================== Finding GCC from system paths ====================
path to gcc is /usr/bin/gcc
path to g++ is /usr/bin/g++
path to gfortran is /usr/bin/gfortran
Found include directory /usr/include
Step gcc took 0.00 seconds.
Step intel took 0.00 seconds.
Step amd took 0.00 seconds.
==================== Getting proc arch info using OpenBLAS tools ====================
OpenBLAS-0.3.30.tar.gz is found
OpenBLAS detected LIBCORE = zen
OpenBLAS detected ARCH    = x86_64
==================== Installing CMake ====================
cmake-3.31.7 is already installed, skipping it.
Step cmake took 0.00 seconds.

────────────────────────────────────────────────────────────
[*] Stage 1: MPI Implementations
────────────────────────────────────────────────────────────

[^] Installing packages for stage 1...
==================== Installing OpenMPI ====================
openmpi-5.0.8 is already installed, skipping it.
Found directory /home/james/toys/abacus/abacus-develop/toolchain/install/openmpi-5.0.8/bin
Found directory /home/james/toys/abacus/abacus-develop/toolchain/install/openmpi-5.0.8/lib
Found directory /home/james/toys/abacus/abacus-develop/toolchain/install/openmpi-5.0.8/include
mpiexec is installed as /home/james/toys/abacus/abacus-develop/toolchain/install/openmpi-5.0.8/bin/mpiexec
mpicc is installed as /home/james/toys/abacus/abacus-develop/toolchain/install/openmpi-5.0.8/bin/mpicc
mpicxx is installed as /home/james/toys/abacus/abacus-develop/toolchain/install/openmpi-5.0.8/bin/mpicxx
mpifort is installed as /home/james/toys/abacus/abacus-develop/toolchain/install/openmpi-5.0.8/bin/mpifort
sed: -e expression #1, char 81: unknown option to `s'

Do you encounter the same problem ?

[Growl1234]

I'll have a look, but I haven't encountered this problem before. Update: This should now be resolved. It's my fault forgetting to remove the trailing `:${PATH}`, but it also seems the sed command in `remove_path` function is not that robust.