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Add memory specification to file #170

Merged
merged 8 commits into from
Jul 9, 2024
Merged

Add memory specification to file #170

merged 8 commits into from
Jul 9, 2024

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lilyminium
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Description

Relates to #168 , #169

This sets the memory usage in the input file. The other way is to use commandline (psi4 --memory), which I decided not to go with because:

  • it's more difficult to test
  • it makes it easier to theoretically pass around input files as the memory requirements are encoded

@sef43 sef43 mentioned this pull request Jul 8, 2024
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@mattwthompson mattwthompson left a comment

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LGTM - I don't feel strongly about encoding a memory limit in the file or passing it to the command, but the existing design seems to put as much as possible in the input file, so sticking with that seems good

@sef43 do you think this will solve your issue? AFAICT, all that's needed is passing in the "memory 2 GB" line into the file and this PR seems to do just that

Comment on lines 186 to 187
memory
The memory to make available to Psi4 for computation
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Teensiest nit (which can be passed on): future me would benefit from dropping in this link to know why this default value was used

https://psicode.org/psi4manual/master/psithoninput.html#memory-specification

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Thanks for the review Matt -- added!

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sef43 commented Jul 9, 2024

@sef43 do you think this will solve your issue? AFAICT, all that's needed is passing in the "memory 2 GB" line into the file and this PR seems to do just that

Yes this works, thanks

@lilyminium lilyminium merged commit be7a521 into main Jul 9, 2024
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@mattwthompson mattwthompson deleted the add-memory-units branch July 9, 2024 13:19
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3 participants