test: add MD ensemble tests and si_diamond_cubic fixture#150
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yanghan234 merged 1 commit intomainfrom Apr 21, 2026
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Add FutureWarning to MolecularDynamics class, add si_diamond_cubic fixture, and add tests for both NVT ensembles. Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>
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Summary
Adds test coverage for the MolecularDynamics class, verifying that both supported ensembles (NVT_BERENDSEN and NVT_NOSE_HOOVER) initialize and run correctly.
Changes
tests/applications/test_moldyn.pywith 5 tests covering both NVT ensembles (initialization, running, and unsupported ensemble error handling)si_diamond_cubicfixture totests/conftest.py— needed because ASE's Melchionna NPT requires a triangular cell matrix