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Remove pyscf/nac and pyscf/pbc/lo __init__.py files that shadow core's (#219) - #223
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pyscf#219) Both directories also exist in PySCF core with their own __init__.py, so a regular install of pyscf-forge overwrites core's file, and uninstalling pyscf-forge deletes it. All forge imports of these packages are explicit submodule imports (pyscf.nac.tduks_sf, pyscf.pbc.lo.mlwf), which keep working without forge's __init__.py. Add a step to run_ci.sh that fails when a forge __init__.py has a counterpart in the installed pyscf, before forge is installed on top of it. Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
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Fixes #219.
pyscf/nac/__init__.pyandpyscf/pbc/lo/__init__.pyboth have counterparts in PySCF core (pbc/losince pyscf/pyscf#3127, released in 2.14.0). A regularpip install pyscf-forgeoverwrites core's files, andpip uninstall pyscf-forgedeletes them. With forge'spbc/lo/__init__.pyinstalled, for example,from pyscf.pbc.lo import KPMstops working.Changes
from pyscf.nac import tduks_sf,from pyscf.pbc.lo import mlwf,from pyscf.pbc.lo.mlwf.<module> import ...). These still resolve once forge's modules sit next to core's__init__.py.pbc/lo/mlwf/__init__.pystays, since core has nomlwfsubpackage.run_ci.sh: beforepip install ., installpyscfand fail if any forge__init__.pyhas a counterpart in it. Core's location comes fromimportlib.util.find_spec, so core isn't imported. The check runs against the latest core release, so a clash created later on core's side (as happened withpbc/lo) gets caught at the next CI run after that release.Testing
pyscf/pbc/lo/__init__.pyandpyscf/nac/__init__.pyand exits 1. On this branch it exits 0.pytest pyscf/nac pyscf/pbc/loon this branch: all passing excepttest_tduks_sf.py::KnownValues::test_against_cache_refs(max abs diff 2.6e-6 vs. rtol 1e-7). That test fails the same way on master in my environment, so it's unrelated to this change.Code changes and this description were drafted with the assistance of Claude Opus 5.5.
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