8000 Add water-pes job to test suite or regressions · Issue #500 · cclib/cclib · GitHub
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Add water-pes job to test suite or regressions #500
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Add water-pes job to test suite or regressions#500
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Gaussiangood-first-issueregressiontests
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v2.0
@langner

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@langner
langner
opened on Apr 13, 2018

This is branched from #281, which was supposed to expand the standard cclib test suite to include anharmonic frequency calculations and constrained scan calculations.

Some points:

  • We'll want to rerun this in g16 which is the newest test suite.
  • We were supposed to parse scanparm from this.

water-pes.com.gz
water-pes.fchk.gz
water-pes.g09.gz

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