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… learning potentials.
…um engine modules.
…methods with supporting binaries and benchmarks.
…th supporting utilities.
…g SCF, D3, gCP, SRB, and CIS modules.
…, D3 dispersion correction, and core integral calculations.
…nd update the development roadmap.
…F-3c Quantum Engine, and Large-Scale Algorithmic Validation.
…Map insertion patterns across various modules."
…lot instructions.
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LGTM!!! |
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Create modules of HT-3c
Add machine learning potentials ANI