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Fixes #1309, clears DCT files correctly. #1310

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merged 1 commit into from Oct 25, 2018
Merged

Fixes #1309, clears DCT files correctly. #1310

merged 1 commit into from Oct 25, 2018

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JonathonMisiewicz
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Description

DCT files were not correctly being cleared upon completion. Among other things, the tau matrix was not properly cleared, which led to energy denominator computations for the MP2 guess incorporating the tau matrix when a DC-12 variant was selected. The MP2 guess was not correct.

Requesting the attention of @andysim on this.

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Notable points (developer or user-interest) that this PR has or will accomplish.

  • Clears DCT files correctly

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  • Ready for review
  • Ready for merge

andysim
andysim approved these changes Oct 25, 2018
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I always forget whether the flag is to keep or delete the files, so I could believe that I would've screwed this up if I wrote that line. I didn't do the DC12 stuff so I'm not able to comment on that, but LGTM

loriab
loriab approved these changes Oct 25, 2018
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I'm adding this to my psio grievance list -- that core devs can't remember which way the boolean points.

@dgasmith
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PSIO_REMOVE_FILE/ PSIO_KEEP_FILE?

@loriab loriab added this to the Psi4 1.3 milestone Oct 25, 2018
@loriab loriab merged commit a43e8e6 into psi4:master Oct 25, 2018
@loriab loriab mentioned this pull request Oct 25, 2018
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@JonathonMisiewicz JonathonMisiewicz deleted the 1309_fix branch October 25, 2018 19:41
@dgasmith dgasmith mentioned this pull request Feb 5, 2019
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@JonathonMisiewicz JonathonMisiewicz mentioned this pull request Sep 14, 2019
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@andysim andysim andysim approved these changes

@loriab loriab loriab approved these changes

@robertodr robertodr robertodr approved these changes

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@JonathonMisiewicz @dgasmith @andysim @loriab @robertodr