TheochemUI · HaoZeke · Apr 5, 2026 · Apr 5, 2026 · Apr 5, 2026 · Apr 5, 2026
diff --git 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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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<char>; _Alloc = std::allocator<char>; 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
@@ -4,7 +4,7 @@
 #include "SuperCell.h"
 // #include "Timing.h"
 #include <assert.h>
-#include <math.h>
+#include <cmath>
 #include <string.h>
 
 extern int verbose;

diff --git 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 <cmath>
 #include <map>
-#include <math.h>
 using std::map;
 #include <assert.h>
 using std::cerr;

diff --git 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 <assert.h>
-#include <math.h>
+#include <cmath>
 #include <set>
 #include <stdlib.h>
 #include <string.h>

diff --git 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 <assert.h>
-#include <math.h>
+#include <cmath>
 #include <string.h>
 
 using std::cerr;

diff --git 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 <cmath>
 #include <iostream>
-#include <math.h>
 
 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
@@ -5,7 +5,7 @@
  * Vectorized mathematica functions from the IBM mass library.
  */
 
-#include <math.h>
+#include <cmath>
 
 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
@@ -11,8 +11,8 @@
 */
 #pragma once
 
+#include <cmath>
 #include <iostream>
-#include <math.h>
 // #include "../../system_unit.h" // unit converters
 #include "../../Potential.h"
 

diff --git 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_<basename>, 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
@@ -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
@@ -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_<unix_socket_path>``, 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
diff --git a/nativeFiles/sccache_gnu.ini b/nativeFiles/sccache_gnu.ini