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IdealGasThermo previously hardcoded spin=0 regardless of the calculator's spin state, silently ignoring user-configured multiplicity (e.g. UMA's spin field on FAIRChemCalc). Each calculator schema also exposed spin inconsistently or not at all. - FAIRChemCalc: rename "spin" -> "multiplicity" (semantics were already multiplicity, just misnamed). "spin=" is still accepted as a deprecated alias via a model_validator. atoms.info["spin"] is still emitted because UMA reads it from there. - TBLiteCalc, OrcaCalc: already had "multiplicity"; add get_multiplicity(). - NWChemCalc: add "multiplicity" and "charge", injected into the theory block (dft/mp2/ccsd/tce/tddft) as "mult"/"charge". - Psi4Calc: add "multiplicity" and "charge", passed through to ASE Psi4. - ase_tools and mcp_tools thermo blocks: derive S = (M-1)/2 from calc_model.get_multiplicity() (defaults to 1 = singlet) and pass to IdealGasThermo. parsl_tools is MACE-only, so spin=0 stays. Co-Authored-By: Claude Opus 4.7 <noreply@anthropic.com>
- tool_call_eval.py imported from chemgraph.models.ase_input, which was moved to chemgraph.schemas.ase_input in an earlier refactor. - Add testpaths = ["tests"] so pytest no longer collects the legacy scripts/evaluations/.../test_single_eval.py, which opens a cwd-relative JSON file at module import time and fails collection. Co-Authored-By: Claude Opus 4.7 <noreply@anthropic.com>
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This PR aims to verify that spin input is correctly used by the ASE calculators