Migrating ARC to Python 14

.github/workflows/gh-pages.yml

@@ -37,16 +37,30 @@ jobs:
         with:
           environment-name: arc_env
           environment-file: ARC/environment.yml
+          condarc: |
+            channels:
+              - conda-forge
+              - danagroup
           cache-environment: true
+          cache-environment-key: py314v3-arc-env
           cache-downloads: true
+          generate-run-shell: true
+
+      # ── ensure ase is installed (the danagroup channel can cause the
+      #    conda solver to silently drop ase from the environment)
+      - name: Ensure ase is installed
+        run: pip install "ase>=3.22.1" && python -c "import ase; print(f'ase {ase.__version__} OK')"
+        shell: micromamba-shell {0}
 
       # ── Complie ARC ──────────────────────
       - name: Build ARC in arc_env
-        run: micromamba run -n arc_env make compile -C ARC -j"$(nproc)"
-
+        run: make compile -C ARC -j"$(nproc)"
+        shell: micromamba-shell {0}
+
       # ── Install pyrdl ──────────────────────
       - name: Install pyrdl
-        run: micromamba run -n arc_env make install-pyrdl -C ARC -j"$(nproc)"
+        run: make install-pyrdl -C ARC -j"$(nproc)"
+        shell: micromamba-shell {0}
 
       # ── minimal TeX for png‑math in Sphinx ──────────────────────
       - name: System TeX tools
@@ -57,6 +71,11 @@ jobs:
         run: micromamba install -y -n arc_env -c conda-forge libgfortran=3
         shell: micromamba-shell {0}
 
+      # ── verify critical imports ─────────────────────────────────
+      - name: Verify arc imports
+        run: python -c "import ase; print('ase OK'); from arc.common import VERSION; print(f'ARC {VERSION}')"
+        shell: micromamba-shell {0}
+
       # ── build HTML docs ─────────────────────────────────────────
       - name: Set env vars & Build docs
         run: |

Dockerfile

@@ -55,7 +55,7 @@ RUN micromamba run -n rmg_env bash -c "\
     "
 
 WORKDIR /home/mambauser/Code/ARC
-RUN micromamba create -y -v -n arc_env python=3.12 -f environment.yml && \
+RUN micromamba create -y -v -n arc_env python=3.14 -f environment.yml && \
     micromamba install -y -v -n arc_env -c conda-forge pytest && \
     micromamba clean --all -f -y
 

README.md

@@ -4,6 +4,7 @@
 [![codecov](https://codecov.io/gh/ReactionMechanismGenerator/ARC/branch/main/graph/badge.svg)](https://codecov.io/gh/ReactionMechanismGenerator/ARC)
 [![MIT license](http://img.shields.io/badge/license-MIT-brightgreen.svg)](http://opensource.org/licenses/MIT)
 ![Release](https://img.shields.io/badge/version-1.1.0-blue.svg)
+![Python](https://img.shields.io/badge/python-3.14-blue.svg)
 [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3356849.svg)](https://doi.org/10.5281/zenodo.3356849)
 
 <img src="https://github.com/ReactionMechanismGenerator/ARC/blob/main/logo/ARC-logo-small.jpg" alt="ARC logo" width="200"/>

arc/__init__.py

@@ -1,3 +1,19 @@
+import glob
+import os
+import sys
+
+# Ensure BABEL_LIBDIR and BABEL_DATADIR are set before any openbabel import.
+# The danagroup conda build doesn't configure these paths automatically.
+_prefix = os.environ.get('CONDA_PREFIX', sys.prefix)
+if not os.environ.get('BABEL_LIBDIR'):
+    _ob_dirs = glob.glob(os.path.join(_prefix, 'lib', 'openbabel', '*'))
+    if _ob_dirs and os.path.isdir(_ob_dirs[0]):
+        os.environ['BABEL_LIBDIR'] = _ob_dirs[0]
+if not os.environ.get('BABEL_DATADIR'):
+    _ob_data = glob.glob(os.path.join(_prefix, 'share', 'openbabel', '*'))
+    if _ob_data and os.path.isdir(_ob_data[0]):
+        os.environ['BABEL_DATADIR'] = _ob_data[0]
+
 import arc.exceptions
 import arc.main
 from arc.main import ARC

arc/checks/common.py

@@ -5,8 +5,6 @@
 
 import datetime
 
-from typing import List, Optional
-
 CONFORMER_JOB_TYPES = ('conf_opt', 'conf_sp')
 
 
@@ -23,7 +21,7 @@ def is_conformer_job(job_name: str) -> bool:
     return job_name.startswith(CONFORMER_JOB_TYPES)
 
 
-def sum_time_delta(timedelta_list: List[datetime.timedelta]) -> datetime.timedelta:
+def sum_time_delta(timedelta_list: list[datetime.timedelta]) -> datetime.timedelta:
     """
     A helper function for summing datetime.timedelta objects.
 
@@ -39,16 +37,15 @@ def sum_time_delta(timedelta_list: List[datetime.timedelta]) -> datetime.timedel
             result += timedelta
     return result
 
-
-def get_i_from_job_name(job_name: str) -> Optional[int]:
+def get_i_from_job_name(job_name: str) -> int | None:
     """
     Get the conformer or tsg index from the job name.
 
     Args:
         job_name (str): The job name, e.g., 'conformer12' or 'tsg5'.
 
     Returns:
-        Optional[int]: The corresponding conformer or tsg index.
+        int | None: The corresponding conformer or tsg index.
     """
     i = None
     for prefix in CONFORMER_JOB_TYPES: