From bce79688099c628c2fa7f2c2b5706d4de39ea5ae Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Jean-No=C3=ABl=20Grad?= <jgrad@icp.uni-stuttgart.de>
Date: Fri, 17 Oct 2025 20:29:12 +0200
Subject: [PATCH] Use ESPResSo 5.0-dev with all bugfixes

---
 .github/workflows/samples.yml   |  6 ++-
 .github/workflows/testsuite.yml |  6 ++-
 maintainer/configure_venv.py    | 65 ---------------------------------
 3 files changed, 8 insertions(+), 69 deletions(-)

diff --git a/.github/workflows/samples.yml b/.github/workflows/samples.yml
index c1e4b05..cb5d6d9 100644
--- a/.github/workflows/samples.yml
+++ b/.github/workflows/samples.yml
@@ -21,7 +21,7 @@ jobs:
           - version: "4.2.2"
             eessi: ESPResSo/4.2.2-foss-2023a
           - version: "5.0-dev"
-            eessi: ESPResSo/8aa60cecd56cdd10ab62042c567552f347374f36-foss-2023b
+            eessi: ESPResSo/dc87ede3f6c218bb71624460752bc8c26a271c33-foss-2023b
     name: ubuntu - ESPResSo ${{ matrix.espresso.version }}
     steps:
       - name: Setup EESSI
@@ -37,7 +37,9 @@ jobs:
             ${{ matrix.espresso.eessi }}
       - name: Run testsuite
         run: |
+          export NUM_PROC=$(nproc)
+          export OMP_PROC_BIND=false OMP_NUM_THREADS=1
           module restore pymbe
           source venv/bin/activate
-          make functional_tests -j4
+          make functional_tests -j${NUM_PROC}
         shell: bash
diff --git a/.github/workflows/testsuite.yml b/.github/workflows/testsuite.yml
index 6651471..563af5c 100644
--- a/.github/workflows/testsuite.yml
+++ b/.github/workflows/testsuite.yml
@@ -21,7 +21,7 @@ jobs:
             eessi: ESPResSo/4.2.2-foss-2023a
             upload_artifact: true
           - version: "5.0-dev"
-            eessi: ESPResSo/8aa60cecd56cdd10ab62042c567552f347374f36-foss-2023b
+            eessi: ESPResSo/dc87ede3f6c218bb71624460752bc8c26a271c33-foss-2023b
             upload_artifact: false
     name: ubuntu - ESPResSo ${{ matrix.espresso.version }}
     steps:
@@ -46,10 +46,12 @@ jobs:
             coverage==7.4.4
       - name: Run testsuite
         run: |
+          export NUM_PROC=$(nproc)
+          export OMP_PROC_BIND=false OMP_NUM_THREADS=1
           module restore pymbe
           source venv/bin/activate
           make pylint
-          make unit_tests -j4 COVERAGE=1
+          make unit_tests -j${NUM_PROC} COVERAGE=1
           make docs
           make coverage_xml
         shell: bash
diff --git a/maintainer/configure_venv.py b/maintainer/configure_venv.py
index d5a238f..78641cf 100644
--- a/maintainer/configure_venv.py
+++ b/maintainer/configure_venv.py
@@ -19,7 +19,6 @@
 
 import os
 import sys
-import stat
 import enum
 import argparse
 import sysconfig
@@ -84,67 +83,3 @@ def detect_py_virtual_environment():
 if not espressomd_found:
     make_pth("espresso", os.path.join(args.espresso_path, "src", "python"))
 make_pth("pymbe", os.path.dirname(os.path.dirname(os.path.abspath(__file__))))
-
-
-def make_venv_set_omp(name, value):
-    return f"""
-_OLD_VIRTUAL_{name}="${name}"
-if test -z "${name}"; then
-  export {name}={value}
-fi"""
-
-
-def make_venv_unset_env(name):
-    return f"""    if [ -n "${{_OLD_VIRTUAL_{name}:-}}" ] ; then
-        {name}="${{_OLD_VIRTUAL_{name}:-}}"
-        export {name}
-        unset _OLD_VIRTUAL_{name}
-    fi"""
-
-
-if virtual_env_family == PyVirtualEnv.venv:
-    venv_activate = os.path.join(os.environ.get("VIRTUAL_ENV"), "bin", "activate")
-    if os.path.isfile(venv_activate):
-        original_access_mode = os.stat(venv_activate).st_mode
-        os.chmod(venv_activate, original_access_mode | stat.S_IWUSR)
-        try:
-            with open(venv_activate, "r+") as f:
-                content = f.read()
-                token = "\nexport PATH"
-                assert token in content
-                content = content.replace(token, f"{token}\n{make_venv_set_omp('OMP_PROC_BIND', 'false')}\n{make_venv_set_omp('OMP_NUM_THREADS', '1')}")
-                token = "unset _OLD_VIRTUAL_PATH\n    fi"
-                assert token in content
-                content = content.replace(token, f"{token}\n{make_venv_unset_env('OMP_PROC_BIND')}\n{make_venv_unset_env('OMP_NUM_THREADS')}""")
-                f.seek(0)
-                f.truncate()
-                f.write(content)
-        except:
-            raise
-        finally:
-            os.chmod(venv_activate, original_access_mode)
-
-elif virtual_env_family == PyVirtualEnv.conda:
-    try:
-        import conda.cli.main_env_vars
-    except ImportError as err:
-        raise RuntimeError('Cannot set up environment variables in this conda environment; consider executing `conda install conda`') from err
-    import contextlib
-    import argparse
-    import io
-    parser = argparse.ArgumentParser()
-    args = argparse.Namespace(json=False)
-    buf = io.StringIO()
-    with contextlib.redirect_stdout(buf):
-        conda.cli.main_env_vars.execute_list(args, parser)
-    env = {}
-    for line in buf.getvalue().split("\n"):
-        if line.strip() not in ["0", ""]:
-            key, value = line.split("=", 1)
-            env[key.strip()] = value.strip()
-    args.vars = []
-    if "OMP_PROC_BIND" not in env:
-        args.vars.append("OMP_PROC_BIND = false")
-    if "OMP_NUM_THREADS" not in env:
-        args.vars.append("OMP_NUM_THREADS = 1")
-    conda.cli.main_env_vars.execute_set(args, parser)