Make qcelemental an optional dependency#65
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sgoodlett merged 1 commit intoJun 30, 2026
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The core in-memory path (point-group detection + SALC generation) only needs numpy. qcelemental was imported at module top in molecule.py and symtext/symtext.py but is used solely by the file/schema/Psi4 loaders and serializer and one mass lookup, never by the core path. - molecule.py: drop top-level `import qcelemental as qcel`; import it locally in from_schema, from_file, from_psi4_schema, and to_xyz_string (the only qcel users; from_psi4_molecule uses no qcel). - symtext/symtext.py: drop top-level import; import locally in from_file. - pyproject.toml: move qcelemental into an optional `qcel` extra so `pip install molsym` is numpy-only and `pip install molsym[qcel]` restores the loaders. - requirements.txt: note qcelemental is optional. Now `import molsym` plus point-group/SALC generation works with only numpy installed (no qcelemental/pydantic/pint). Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01LEzrRFpsUE9ZFWbDwYUmmU
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sgoodlett
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Jun 30, 2026
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Closes #64. Made with Claude.
The core in-memory path (point-group detection + SALC generation) only needs numpy. qcelemental was imported at module top in molecule.py and symtext/symtext.py but is used solely by the file/schema/Psi4 loaders and serializer and one mass lookup, never by the core path.
import qcelemental as qcel; import it locally in from_schema, from_file, from_psi4_schema, and to_xyz_string (the only qcel users; from_psi4_molecule uses no qcel).qcelextra sopip install molsymis numpy-only andpip install molsym[qcel]restores the loaders.Now
import molsymplus point-group/SALC generation works with only numpy installed (no qcelemental/pydantic/pint)