MPQCVAL(1)

💖 MPQCVAL 💖

okay bestie, welcome to mpqcval from the General Commands Manual — yeah it's a manual page, but make it make sense, and I gotchu 🫶

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✨ NAME ✨

mpqcval — run the mpqc validation suite

chkmpqcval — check the .out files for correctness

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🌸 SYNOPSIS 🌸

mpqcval [files]

chkmpqcval

no cap, that's the whole vibe. one takes optional files, the other takes absolutely nothing 💅

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🦋 DESCRIPTION 🦋

So here's the tea: the mpqcval tool runs the whole mpqc validation suite, or at least the part of it you specified. that's it, that's the job, main character energy fr fr ✨

And the chkmpqcval tool? she checks the .out files for correctness. she's the vibe check of this whole operation 👑

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🎀 EXAMPLES 🎀

okay so first, bestie, you gotta create a directory. step one always:

mkdir /tmp/mpqc-val && cd /tmp/mpqc-val

To run the whole validation suite — which, heads up, might take a lot of time 😭 — now run:

mpqcval

Or, if only parts of the validation suite should be run, e.g.:

mpqcval /usr/share/mpqc/validate/h2o_*

then to check the correctness of .out files:

chkmpqcval

And if everything is alright, you get output like:

 h2o_mp2006311gssc1:          ok ok E:99 D1L:99 X:OK
 h2o_mp2006311gssc1opt:       ok ok E:99 Geom:99 D1:99 D2:99 S2L:99 X:OK D1L:99 X:OK

and so on. literally the most satisfying wall of oks you've ever seen, we love to see it 💖✨

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Version 2 · 15 Feb 2008 — okay that's the whole page, sending you off with love, go run your validation suite and slay 🎀💅🦋