Add non-equilibrium (NEQ²) alchemical free-energy workflow#102

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Commits on Jun 2, 2026

Commits on Jun 5, 2026

Run NEQ equilibration on MPI cores and switches in parallel
David-Araripe
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Cap NEQ mem-per-cpu so the job bills at the core count
David-Araripe
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Commits on Jun 23, 2026

add equilibration steps
David-Araripe
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Commits on Jun 30, 2026

move create_ddG_plot method to separate module for plotting (to be used by NEQ)
David-Araripe
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Commits on Jul 1, 2026

Commits on Jul 2, 2026