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findif number and nbody number and testing label. #2544

Merged
merged 2 commits into from
Apr 12, 2022
Merged

findif number and nbody number and testing label. #2544

merged 2 commits into from
Apr 12, 2022

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loriab
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@loriab loriab commented Apr 11, 2022 •
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Description

This is No. 8 of the DDD series, #1351.

Todos

  • qcvars FINDIF NUMBER and NBODY NUMBER are handy to confirm those wrappers are planning correctly. This PR forward-ports more tests of those vars
  • two more detailed nbody tests are forward-ported. one is a copy of a ctest only run through qcschema. the other checks the total vs ie return that was wrong in nbody for a while and solved by Revert behaviour of bsse_type='cp' #2221.
  • add "nbody" label/mark to ctests and pytests systematically. make all nbody tests runable through pytest.

Checklist

Status

  • Ready for review
  • Ready for merge

@loriab loriab mentioned this pull request Apr 11, 2022
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JonathonMisiewicz
JonathonMisiewicz approved these changes Apr 11, 2022
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Seems uncontroversial to me.

@loriab loriab added this to the Psi4 1.6 milestone Apr 11, 2022
@loriab loriab added the python label Apr 11, 2022
@loriab loriab merged commit 3170618 into psi4:master Apr 12, 2022
@loriab loriab deleted the findifnumber branch April 12, 2022 13:26
zachglick pushed a commit to zachglick/psi4 that referenced this pull request Apr 18, 2022
@loriab @zachglick
findif number and nbody number and testing label. (psi4#2544)
601a045 
* more findif and nbody numbers. nbody testing label.

* add ecp mark
zachglick pushed a commit to zachglick/psi4 that referenced this pull request Apr 18, 2022
@loriab @zachglick
findif number and nbody number and testing label. (psi4#2544)
214ee75 
* more findif and nbody numbers. nbody testing label.

* add ecp mark
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@jturney jturney jturney approved these changes

@andysim andysim andysim approved these changes

@JonathonMisiewicz JonathonMisiewicz JonathonMisiewicz approved these changes

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@loriab @jturney @andysim @JonathonMisiewicz