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Allow specifying temperature#115

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Aariq merged 9 commits intomasterfrom
specify-temp
Apr 24, 2025
Merged

Allow specifying temperature#115
Aariq merged 9 commits intomasterfrom
specify-temp

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@Aariq Aariq commented Aug 6, 2024

Would close #41

Additions

  • Hook up temp_k arg to calc_vol() (or use ºC and call it temp_c)
  • Warn users if temperature is extrapolating beyond range (0-120ºC) OR potentially error unless extrapolate = TRUE
  • Extend temperature specification to work with meredith method
  • Clarify in documentation how meredith method works (which SIMPOL.1 coefs are being used for additional groups)
  • Add sentence in documentation about how accuracy changes with temperature in SIMPOL.1

Bug fix:

  • You can now use named vectors for SMILES input and the names are used as the chemical names.

@Aariq Aariq marked this pull request as ready for review August 9, 2024 22:52
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@Aariq Aariq requested a review from KristinaRiemer August 13, 2024 18:10
@Aariq Aariq changed the title [WIP] Allow specifying temperature Allow specifying temperature Aug 13, 2024
@Aariq Aariq mentioned this pull request Dec 9, 2024
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@Aariq Aariq merged commit e551948 into master Apr 24, 2025
6 of 8 checks passed
@Aariq Aariq deleted the specify-temp branch April 24, 2025 19:32
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Allow user to specify temperature

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