Merge pull request #288 from SCM-NV/distutils

DEP: Vendor a copy of `distutils.spawn.find_executable`

.github/workflows/pythonapp.yml

@@ -13,30 +13,27 @@ jobs:
       fail-fast: false
       matrix:
         os: [macos-latest, ubuntu-latest]
-        version: ['3.6', '3.7', '3.8', '3.9']
+        version: ['3.6', '3.7', '3.8', '3.9', '3.10']
         special: ['']
         include:
           - os: ubuntu-latest
             special: 'pre-release'
-            version: '3.9'
-          - os: ubuntu-latest
-            special: 'no optional'
-            version: '3.9'
+            version: '3.10'
           - os: ubuntu-latest
             special: 'no optional'
             version: '3.10'
           - os: ubuntu-latest
             special: 'CP2K 6.1'
-            version: '3.9'
+            version: '3.10'
           - os: ubuntu-latest
             special: 'CP2K 7.1'
-            version: '3.9'
+            version: '3.10'
           - os: ubuntu-latest
             special: 'CP2K 8.2'
-            version: '3.9'
+            version: '3.10'
           - os: ubuntu-latest
             special: 'CP2K 9.1'
-            version: '3.9'
+            version: '3.10'
     env:
       CP2K_DATA_DIR: "/home/runner/work/qmflows/qmflows/cp2k/data"
 
@@ -83,8 +80,9 @@ jobs:
       run: |
         case "${{ matrix.special }}" in
           "pre-release")
-            conda create -n test -c conda-forge python=${{ matrix.version }} rdkit nbsphinx jupyter pandoc
+            conda create -n test -c conda-forge python=${{ matrix.version }} nbsphinx jupyter pandoc
             source $CONDA/bin/activate test
+            pip install rdkit-pypi
             pip install --pre -e .[test] --upgrade --force-reinstall
             pip install git+https://github.com/SCM-NV/PLAMS@master --upgrade
             pip install git+https://github.com/NLeSC/noodles@master --upgrade
@@ -95,8 +93,9 @@ jobs:
             pip install -e .[test_no_optional]
             ;;
           *)
-            conda create -n test -c conda-forge python=${{ matrix.version }} rdkit nbsphinx jupyter pandoc
+            conda create -n test -c conda-forge python=${{ matrix.version }} nbsphinx jupyter pandoc
             source $CONDA/bin/activate test
+            pip install rdkit-pypi
             pip install -e .[test]
             ;;
         esac

src/qmflows/test_utils.py

@@ -14,6 +14,7 @@
     requires_orca
     requires_ams
     requires_adf
+    find_executable
 
 API
 ---
@@ -30,15 +31,16 @@
 .. autodata:: requires_orca
 .. autodata:: requires_ams
 .. autodata:: requires_adf
+.. autofunction:: find_executable
 
 """
 
 import os
+import sys
 import textwrap
 from pathlib import Path
 
 import pytest
-from distutils.spawn import find_executable
 
 from .settings import Settings
 from .warnings_qmflows import Assertion_Warning
@@ -55,6 +57,7 @@
     'requires_orca'
     'requires_ams',
     'requires_adf',
+    'find_executable',
 ]
 
 try:
@@ -73,6 +76,49 @@
 PATH_MOLECULES = PATH / "molecules"
 
 
+def find_executable(executable: str, path: "str | None" = None) -> "str | None":
+    """Tries to find ``executable`` in the directories listed in ``path``.
+
+    A string listing directories separated by ``os.pathsep``; defaults to ``os.environ['PATH']``.
+    Returns the complete filename or ``None`` if not found.
+
+    Note
+    ----
+    Vendored copy of :func:`distutils.spawn.find_executable`,
+    as the entirety of distutils is deprecated per PEP 632.
+
+    """
+    _, ext = os.path.splitext(executable)
+    if (sys.platform == 'win32') and (ext != '.exe'):
+        executable = executable + '.exe'
+
+    if os.path.isfile(executable):
+        return executable
+
+    if path is None:
+        path = os.environ.get('PATH', None)
+        if path is None:
+            try:
+                path = os.confstr("CS_PATH")
+            except (AttributeError, ValueError):
+                # os.confstr() or CS_PATH is not available
+                path = os.defpath
+        # bpo-35755: Don't use os.defpath if the PATH environment variable is
+        # set to an empty string
+
+    # PATH='' doesn't match, whereas PATH=':' looks in the current directory
+    if not path:
+        return None
+
+    paths = path.split(os.pathsep)
+    for p in paths:
+        f = os.path.join(p, executable)
+        if os.path.isfile(f):
+            # the file exists, we have a shot at spawn working
+            return f
+    return None
+
+
 def fill_cp2k_defaults(s: Settings) -> Settings:
     """Fill missing values from a job template.