Update Total Internal Partition Sums for HITRAN2024

[mo-jmanners]

PR Summary

Sci/Tech Reviewer: @Petzi1
Code Reviewer: @t00sa

HITRAN (high-resolution transmission molecular absorption database) 2024 has just been released with the addition of new species and small changes to the Total Internal Partition Sums for existing species. The constants used by Socrates are updated to match the new data from here:

https://hitran.org/docs/iso-meta/

closes #13

Code Quality Checklist

(Some checks are automatically carried out via the CI pipeline)

• I have performed a self-review of my own code
• My code follows the project's style guidelines
• Comments have been included that aid undertanding and enhance the
  readability of the code
• My changes generate no new warnings

Testing

• If shared files have been modified, I have run the UM and LFRic Apps rose
  stem suites
• If any tests fail (rose-stem or CI) the reason is understood and
  acceptable (eg. kgo changes)
• I have added tests to cover new functionality as appropriate (eg. system
  tests, unit tests, etc.)

Socrates quick_tests

Testing code compiled in /home/users/james.manners/git/socrates_admin/bin
---
Testing simple calls to the runes interface:
Files output.txt and gfortran_8_1_0.txt differ
Matched ifort 19.0.0 output
OK
---
Testing the runes_nc driver using LFRic diagnostic input:
Matched SW output
Matched LW output
OK
---
Testing raw_input to convert column data into input files:
OK
---
Testing Cl_run_cdl for ICRCCM case 27 (LW) on AER profiles:
OK
---
Testing Cl_run_cdf on multiple profiles:
OK
---
Test Cl_run_cdf for CIRC case 6
(HadGEM, GA7, SES and 300/260 band spectral files):
OK
---
Testing pseudo-spherical geometry code:
Calculating zenith angles:  75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98
OK
---
Testing photolysis and non-LTE code:
Mapping sub-bands to channels.
Files cdl_trop_xsw_photol_g1_13.hrts and gfortran_trop_xsw_photol_g1_13.hrts differ
Files cdl_trop_xsw_photol_sg_g1_13.hrts and gfortran_trop_xsw_photol_sg_g1_13.hrts differ
Files cdl_trop_xsw_photol_sg_g3_no.ph_rate_8 and gfortran_trop_xsw_photol_sg_g3_no.ph_rate_8 differ
Files cdl_trop_xsw_photol_sg_g4_no.ph_rate_8 and gfortran_trop_xsw_photol_sg_g4_no.ph_rate_8 differ
Files cdl_trop_xsw_photol_ch.ph_rate_2 and gfortran_trop_xsw_photol_ch.ph_rate_2 differ
Files cdl_trop_320_sg_ch.ph_rate_2 and gfortran_trop_320_sg_ch.ph_rate_2 differ
Matched ifort output
OK
---
Test McICA code (create mcica_data file and run on CRM profile):
OK
---
Testing creation of aerosol properties for a spectral file:
Running scatter_90...
Running scatter_average_90...
Running prep_spec...
Files sp_with_aer and sp_gfortran12 differ
Matched ifort19 output
OK
---
Testing generating and running with prescribed optical properties:
Running raw_input...
Running Cscatter... please wait...
Running Cscatter... please wait...
Running Cscatter_average...
Running Cscatter_average...
Running prep_opt_profile...
Running Cl_run_cdl...
All done.
OK
---
Testing Crun_mono to calculate radiances:
Files rc3_ref.radn and rc3.radn differ
Matched ifort19 output
OK
---
Testing Ccorr_k to generate correlated-k coefficients:
Files sp_lw_300_gfortran12 and sp_lw_300_dev differ
Matched ifort19 output
OK
---
Testing flexchem chemistry:
Files output.txt and kgo_output.txt differ
Matched ifort19 output
OK
---
Testing CDL scripts:
OK
---
All passed.

UM trac.log

Test Suite Results - um - um_socrates13_tips/run2

Suite Information

Item	Value
Suite Name	um_socrates13_tips/run2
Suite User	james.manners
Workflow Start	2026-01-22T16:30:38
Groups Run	developer

Dependency	Reference	Main Like
casim	MetOffice/casim@2025.12.1	True
jules	MetOffice/jules@2025.12.1	True
moci	MetOffice/moci@2025.12.1	True
mule	MetOffice/mule@2025.10.1	True
shumlib	MetOffice/shumlib@2025.10.1	True
socrates	mo-jmanners/socrates@13_tips	True
SimSys_Scripts	MetOffice/SimSys_Scripts@2025.12.1	True
ukca	MetOffice/ukca@2025.12.1	True
um	mo-jmanners/um@13d7d55	True
um_aux	MetOffice/um_aux@2025.12.1	True
um_meta	MetOffice/um_meta@2025.12.1	True

Approvals

Code Owners

• No UM Code Owners Required

Config Owners

No UM Config Owners Required

Task Information

✅ succeeded tasks - 880

LFRic Apps trac.log

Test Suite Results - lfric_apps - lfric_apps_socrates13_tips/run2

Suite Information

Item	Value
Suite Name	lfric_apps_socrates13_tips/run2
Suite User	james.manners
Workflow Start	2026-01-22T16:11:47
Groups Run	developer

Dependency	Reference	Main Like
casim	MetOffice/casim@2025.12.1	True
jules	MetOffice/jules@2025.12.1	True
lfric_apps	mo-jmanners/lfric_apps@144de38	True
lfric_core	MetOffice/lfric_core@5d4d72f	True
moci	MetOffice/moci@2025.12.1	True
SimSys_Scripts	MetOffice/SimSys_Scripts@2025.12.1	True
socrates	mo-jmanners/socrates@13_tips	True
socrates-spectral	MetOffice/socrates-spectral@2025.12.1	True
ukca	MetOffice/ukca@2025.12.1	True

Task Information

✅ succeeded tasks - 1106

Security Considerations

• I have reviewed my changes for potential security issues
• Sensitive data is properly handled (if applicable)
• Authentication and authorisation are properly implemented (if applicable)

Performance Impact

• Performance of the code has been considered and, if applicable, suitable
  performance measurements have been conducted

AI Assistance and Attribution

• Some of the content of this change has been produced with the assistance
  of Generative AI tool name (e.g., Met Office Github Copilot Enterprise,
  Github Copilot Personal, ChatGPT GPT-4, etc) and I have followed the
  Simulation Systems AI policy
  (including attribution labels)

Documentation

• Where appropriate I have updated documentation related to this change and
  confirmed that it builds correctly

Sci/Tech Review

• I understand this area of code and the changes being added
• The proposed changes correspond to the pull request description
• Documentation is sufficient (do documentation papers need updating)
• Sufficient testing has been completed

Please alert the code reviewer via a tag when you have approved the SR

Code Review

• All dependencies have been resolved
• Related Issues have been properly linked and addressed
• CLA compliance has been confirmed
• Code quality standards have been met
• Tests are adequate and have passed
• Documentation is complete and accurate
• Security considerations have been addressed
• Performance impact is acceptable