feat: initial dice-wrapper structure and working prototype
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@@ -4,13 +4,13 @@ diceplayer:
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max_cyc: 5
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mem: 24
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ncores: 5
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nprocs: 4
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qmprog: 'g16'
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lps: no
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ghosts: no
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altsteps: 2000
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dice:
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nprocs: 4
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nmol: [1, 100]
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dens: 1.5
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nstep: [2000, 3000]
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