diff --git a/.github/workflows/ci_ase.yml b/.github/workflows/ci_ase.yml index e17866bcd..975b201b5 100644 --- a/.github/workflows/ci_ase.yml +++ b/.github/workflows/ci_ase.yml @@ -3,10 +3,6 @@ concurrency: group: ${{ github.workflow }}-${{ github.head_ref || github.run_id }} cancel-in-progress: true on: [push, pull_request] - -env: - SCCACHE_GHA_ENABLED: "true" - jobs: build_eon: runs-on: ${{ matrix.os }} @@ -30,12 +26,6 @@ jobs: - name: Install ASE shell: pixi run -e dev bash -e {0} run: pip install ase - - name: Configure sccache - uses: actions/github-script@v7 - with: - script: | - core.exportVariable('ACTIONS_CACHE_URL', process.env.ACTIONS_CACHE_URL || ''); - core.exportVariable('ACTIONS_RUNTIME_TOKEN', process.env.ACTIONS_RUNTIME_TOKEN || ''); - name: Build eonclient with ASE shell: pixi run -e dev bash -e {0} run: | diff --git a/.github/workflows/ci_benchmark.yml b/.github/workflows/ci_benchmark.yml index 698f6262a..40b4dde17 100644 --- a/.github/workflows/ci_benchmark.yml +++ b/.github/workflows/ci_benchmark.yml @@ -5,10 +5,6 @@ concurrency: on: pull_request: branches: [main] - -env: - SCCACHE_GHA_ENABLED: "true" - jobs: benchmark: strategy: @@ -47,13 +43,6 @@ jobs: run: command -v cbindgen || cargo install cbindgen - uses: astral-sh/setup-uv@v5 - - name: Configure sccache - uses: actions/github-script@v7 - with: - script: | - core.exportVariable('ACTIONS_CACHE_URL', process.env.ACTIONS_CACHE_URL || ''); - core.exportVariable('ACTIONS_RUNTIME_TOKEN', process.env.ACTIONS_RUNTIME_TOKEN || ''); - - name: Build run: | pixi run bash -c "meson setup bbdir \ diff --git a/.github/workflows/ci_build_akmc.yml b/.github/workflows/ci_build_akmc.yml index dfd443e63..19c26b0de 100644 --- a/.github/workflows/ci_build_akmc.yml +++ b/.github/workflows/ci_build_akmc.yml @@ -3,10 +3,6 @@ concurrency: group: ${{ github.workflow }}-${{ github.head_ref || github.run_id }} cancel-in-progress: true on: [push, pull_request] - -env: - SCCACHE_GHA_ENABLED: "true" - jobs: build_eon: runs-on: ${{ matrix.os }} @@ -24,12 +20,6 @@ jobs: - name: Install cbindgen shell: bash run: command -v cbindgen || cargo install cbindgen - - name: Configure sccache - uses: actions/github-script@v7 - with: - script: | - core.exportVariable('ACTIONS_CACHE_URL', process.env.ACTIONS_CACHE_URL || ''); - core.exportVariable('ACTIONS_RUNTIME_TOKEN', process.env.ACTIONS_RUNTIME_TOKEN || ''); - name: Use Homebrew gfortran (macOS) if: runner.os == 'macOS' run: | diff --git a/.github/workflows/ci_build_gprd.yml b/.github/workflows/ci_build_gprd.yml index 5aff24d57..5fa9d5a1b 100644 --- a/.github/workflows/ci_build_gprd.yml +++ b/.github/workflows/ci_build_gprd.yml @@ -6,10 +6,6 @@ on: push: branches: - main - -env: - SCCACHE_GHA_ENABLED: "true" - jobs: build_eon: runs-on: ubuntu-latest @@ -34,12 +30,6 @@ jobs: - name: Install cbindgen shell: bash run: command -v cbindgen || cargo install cbindgen - - name: Configure sccache - uses: actions/github-script@v7 - with: - script: | - core.exportVariable('ACTIONS_CACHE_URL', process.env.ACTIONS_CACHE_URL || ''); - core.exportVariable('ACTIONS_RUNTIME_TOKEN', process.env.ACTIONS_RUNTIME_TOKEN || ''); - name: Install eon shell: pixi run bash -e {0} run: | diff --git a/.github/workflows/ci_metatomic.yml b/.github/workflows/ci_metatomic.yml index 9acbea99d..845f9f1e5 100644 --- a/.github/workflows/ci_metatomic.yml +++ b/.github/workflows/ci_metatomic.yml @@ -3,10 +3,6 @@ concurrency: group: ${{ github.workflow }}-${{ github.head_ref || github.run_id }} cancel-in-progress: true on: [push, pull_request] - -env: - SCCACHE_GHA_ENABLED: "true" - jobs: build_eon: runs-on: ${{ matrix.os }} @@ -28,12 +24,6 @@ jobs: - name: Install cbindgen shell: bash run: command -v cbindgen || cargo install cbindgen - - name: Configure sccache - uses: actions/github-script@v7 - with: - script: | - core.exportVariable('ACTIONS_CACHE_URL', process.env.ACTIONS_CACHE_URL || ''); - core.exportVariable('ACTIONS_RUNTIME_TOKEN', process.env.ACTIONS_RUNTIME_TOKEN || ''); - name: Use Homebrew gfortran (macOS) if: runner.os == 'macOS' run: | diff --git a/.github/workflows/ci_serve.yml b/.github/workflows/ci_serve.yml index a79ea8519..b4f1860f0 100644 --- a/.github/workflows/ci_serve.yml +++ b/.github/workflows/ci_serve.yml @@ -3,10 +3,6 @@ concurrency: group: ${{ github.workflow }}-${{ github.head_ref || github.run_id }} cancel-in-progress: true on: [push, pull_request] - -env: - SCCACHE_GHA_ENABLED: "true" - jobs: build_serve: runs-on: ${{ matrix.os }} @@ -27,12 +23,6 @@ jobs: - name: Install cbindgen shell: bash run: command -v cbindgen || cargo install cbindgen - - name: Configure sccache - uses: actions/github-script@v7 - with: - script: | - core.exportVariable('ACTIONS_CACHE_URL', process.env.ACTIONS_CACHE_URL || ''); - core.exportVariable('ACTIONS_RUNTIME_TOKEN', process.env.ACTIONS_RUNTIME_TOKEN || ''); - name: Build with serve mode shell: pixi run bash -e {0} run: | diff --git a/.github/workflows/ci_xtb.yml b/.github/workflows/ci_xtb.yml index 4ec852e5c..ee279f9dc 100644 --- a/.github/workflows/ci_xtb.yml +++ b/.github/workflows/ci_xtb.yml @@ -3,10 +3,6 @@ concurrency: group: ${{ github.workflow }}-${{ github.head_ref || github.run_id }} cancel-in-progress: true on: [push, pull_request] - -env: - SCCACHE_GHA_ENABLED: "true" - jobs: build_eon: runs-on: ${{ matrix.os }} @@ -30,12 +26,6 @@ jobs: - name: Install cbindgen shell: bash run: command -v cbindgen || cargo install cbindgen - - name: Configure sccache - uses: actions/github-script@v7 - with: - script: | - core.exportVariable('ACTIONS_CACHE_URL', process.env.ACTIONS_CACHE_URL || ''); - core.exportVariable('ACTIONS_RUNTIME_TOKEN', process.env.ACTIONS_RUNTIME_TOKEN || ''); - name: Install eon shell: pixi run bash -e {0} run: | diff --git a/client/meson.build b/client/meson.build index 52b1a2653..7f0677f99 100644 --- a/client/meson.build +++ b/client/meson.build @@ -55,20 +55,21 @@ if is_windows # ../11.4.0/include/c++/bits/basic_string.h:1059: std::__cxx11::basic_string<_CharT, _Traits, _Alloc>::reference std::__cxx11::basic_string<_CharT, _Traits, _Alloc>::operator[](std::__cxx11::basic_string<_CharT, _Traits, _Alloc>::size_type) [with _CharT = char; _Traits = std::char_traits; _Alloc = std::allocator; std::__cxx11::basic_string<_CharT, _Traits, _Alloc>::reference = char&; std::__cxx11::basic_string<_CharT, _Traits, _Alloc>::size_type = long unsigned int]: Assertion '__pos <= size()' failed. endif -_args += cppc.get_supported_arguments( - [ - # C++ only - '-Wno-class-memaccess', - '-Wno-unused-function', - # Common - '-Wno-reorder', - '-Wno-sign-compare', - '-Wno-unused-but-set-parameter', - '-Wno-unused-but-set-variable', - '-Wno-unused-parameter', - '-Wno-unused-result', - '-Wno-unused-variable', - ], +add_project_arguments( + cppc.get_supported_arguments( + [ + '-Wno-class-memaccess', + '-Wno-unused-function', + '-Wno-reorder', + '-Wno-sign-compare', + '-Wno-unused-but-set-parameter', + '-Wno-unused-but-set-variable', + '-Wno-unused-parameter', + '-Wno-unused-result', + '-Wno-unused-variable', + ], + ), + language: 'cpp', ) # TODO(rg): use fc.get_supported_arguments and add more compiler support @@ -903,7 +904,7 @@ if get_option('with_tests') bash_exe, args: [ meson.project_source_root() + '/client/unit_tests/run_nwchem_test.sh', - 'eonclient', + ec, nwchem_exe, 'nwchem_socket.nwi', # The input file for the client test_workdir, diff --git a/client/potentials/EMT/Asap/Atoms.cpp b/client/potentials/EMT/Asap/Atoms.cpp index 44cca97ca..0f5749266 100644 --- a/client/potentials/EMT/Asap/Atoms.cpp +++ b/client/potentials/EMT/Asap/Atoms.cpp @@ -4,7 +4,7 @@ #include "SuperCell.h" // #include "Timing.h" #include -#include +#include #include extern int verbose; diff --git a/client/potentials/EMT/Asap/CellList.cpp b/client/potentials/EMT/Asap/CellList.cpp index c2ef0591e..275a0b527 100644 --- a/client/potentials/EMT/Asap/CellList.cpp +++ b/client/potentials/EMT/Asap/CellList.cpp @@ -4,8 +4,8 @@ #include "GhostAtoms.h" #include "Image.h" #include "SuperCell.h" +#include #include -#include using std::map; #include using std::cerr; diff --git a/client/potentials/EMT/Asap/EMT.cpp b/client/potentials/EMT/Asap/EMT.cpp index 136ba9767..2f66faa2f 100644 --- a/client/potentials/EMT/Asap/EMT.cpp +++ b/client/potentials/EMT/Asap/EMT.cpp @@ -14,7 +14,7 @@ // #include "Timing.h" #include "mass.h" #include -#include +#include #include #include #include diff --git a/client/potentials/EMT/Asap/NeighborList.cpp b/client/potentials/EMT/Asap/NeighborList.cpp index 4593b2486..75b9de749 100644 --- a/client/potentials/EMT/Asap/NeighborList.cpp +++ b/client/potentials/EMT/Asap/NeighborList.cpp @@ -6,7 +6,7 @@ #include "SuperCell.h" // #include "Timing.h" #include -#include +#include #include using std::cerr; diff --git a/client/potentials/EMT/Asap/SuperCell.cpp b/client/potentials/EMT/Asap/SuperCell.cpp index 0c08410c0..3ed793cdc 100644 --- a/client/potentials/EMT/Asap/SuperCell.cpp +++ b/client/potentials/EMT/Asap/SuperCell.cpp @@ -2,8 +2,8 @@ #include "Atoms.h" #include "Exception.h" #include "Potential.h" +#include #include -#include SuperCell::SuperCell(const Vec v[3], const bool p[3]) { atoms = 0; diff --git a/client/potentials/EMT/Asap/mass.h b/client/potentials/EMT/Asap/mass.h index e71f7901a..39bdae83f 100644 --- a/client/potentials/EMT/Asap/mass.h +++ b/client/potentials/EMT/Asap/mass.h @@ -5,7 +5,7 @@ * Vectorized mathematica functions from the IBM mass library. */ -#include +#include inline void vsqrt(double res[], const double a[], const int *n) { int nn = *n; diff --git a/client/potentials/LJCluster/LJCluster.h b/client/potentials/LJCluster/LJCluster.h index 3eb370bf6..a9cf2864e 100644 --- a/client/potentials/LJCluster/LJCluster.h +++ b/client/potentials/LJCluster/LJCluster.h @@ -11,8 +11,8 @@ */ #pragma once +#include #include -#include // #include "../../system_unit.h" // unit converters #include "../../Potential.h" diff --git a/client/potentials/SocketNWChem/SocketNWChemPot.cpp b/client/potentials/SocketNWChem/SocketNWChemPot.cpp index db63f549d..8191690e4 100644 --- a/client/potentials/SocketNWChem/SocketNWChemPot.cpp +++ b/client/potentials/SocketNWChem/SocketNWChemPot.cpp @@ -42,8 +42,22 @@ SocketNWChemPot::SocketNWChemPot(const Parameters &p) if (unix_socket_mode) { unix_socket_basename = p.socket_nwchem_options.unix_socket_path; - // NWChem client hardcodes this prefix + // NWChem's Fortran i-PI driver truncates the socket name to ~30 chars. + // The full path is /tmp/ipi_, so basename must be short. server_address = "/tmp/ipi_" + unix_socket_basename; + if (server_address.size() > 30) { + std::cerr << "ERROR: UNIX socket path '" << server_address << "' is " + << server_address.size() + << " characters, which exceeds NWChem's ~30 character limit.\n" + << "NWChem will silently truncate it, causing a connection " + "failure.\n" + << "Shorten unix_socket_path (currently '" + << unix_socket_basename << "') to at most " << (30 - 9) + << " characters.\n"; + throw std::runtime_error( + "unix_socket_path too long for NWChem (max ~21 chars, got " + + std::to_string(unix_socket_basename.size()) + ")"); + } port = -1; std::cout << "SocketNWChemPot: Initializing in UNIX mode." << std::endl; std::cout << "Listening on socket file: " << server_address << std::endl; diff --git a/client/unit_tests/run_nwchem_test.sh b/client/unit_tests/run_nwchem_test.sh index a6d9ad6d2..240af4b4e 100755 --- a/client/unit_tests/run_nwchem_test.sh +++ b/client/unit_tests/run_nwchem_test.sh @@ -5,7 +5,7 @@ set -e # --- Configuration --- # Arguments passed from Meson -TEST_EXECUTABLE=$1 +TEST_EXECUTABLE=$(realpath "$1") NWCHEM_EXECUTABLE=$2 NWCHEM_INPUT_FILE=$3 TEST_WORKDIR=$4 @@ -33,15 +33,25 @@ trap cleanup EXIT cd "$TEST_WORKDIR" echo "--- Running test in: $(pwd) ---" rm -f results.dat +rm -f /tmp/ipi_eon_nwchem # 2. Start the eOn test server in the background echo "--- Starting eOn test server in background ---" "$TEST_EXECUTABLE" & SERVER_PID=$! # Capture the Process ID of the server -# 3. Wait for a moment to ensure the server is up and listening -# A more robust solution would poll for the socket file, but a short sleep is usually enough. -sleep 1 +# 3. Wait for the server socket to appear (up to 10 seconds) +SOCKET_PATH="/tmp/ipi_eon_nwchem" +for i in $(seq 1 20); do + if [ -S "$SOCKET_PATH" ]; then + break + fi + sleep 0.5 +done +if [ ! -S "$SOCKET_PATH" ]; then + echo "ERROR: Server socket $SOCKET_PATH did not appear within 10 seconds" + exit 1 +fi # 4. Run the NWChem client in the foreground # It will connect to the server, do its work, and exit. diff --git a/docs/source/user_guide/potential.md b/docs/source/user_guide/potential.md index fbc46ce7f..1cbcbfb52 100644 --- a/docs/source/user_guide/potential.md +++ b/docs/source/user_guide/potential.md @@ -138,6 +138,14 @@ increases in speed compared to file or ASE interfaces .. autopydantic_model:: eon.schema.SocketNWChemPot ``` +```{warning} +NWChem's Fortran i-PI socket driver truncates UNIX socket names to approximately +30 characters. The full socket path is ``/tmp/ipi_``, so +``unix_socket_path`` should be kept short (under ~20 characters). For example, +``eon_nwchem`` works but ``eon_nwchem_test_socket`` will be silently truncated, +causing a connection failure with no clear error message. +``` + An older ASE interface exists as well. ### ASE potentials diff --git a/nativeFiles/sccache_clang.ini b/nativeFiles/sccache_clang.ini deleted file mode 100644 index 2a30826db..000000000 --- a/nativeFiles/sccache_clang.ini +++ /dev/null @@ -1,4 +0,0 @@ -[binaries] -c = ['sccache', 'clang'] -cpp = ['sccache', 'clang++'] -fortran = ['gfortran'] diff --git a/nativeFiles/sccache_gnu.ini b/nativeFiles/sccache_gnu.ini deleted file mode 100644 index 09f6f7c51..000000000 --- a/nativeFiles/sccache_gnu.ini +++ /dev/null @@ -1,4 +0,0 @@ -[binaries] -c = ['sccache', 'gcc'] -cpp = ['sccache', 'g++'] -fortran = ['gfortran'] diff --git a/pixi.lock b/pixi.lock index 698c92e22..d419d24a4 100644 --- a/pixi.lock +++ b/pixi.lock @@ -99,7 +99,6 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/rhash-1.4.6-hb9d3cd8_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/rust-1.94.0-h53717f1_0.conda - 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