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Add ses doi and allow YK-ses.#1209

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rpseng wants to merge 2 commits intonwchemgit:masterfrom
lvpp:feat-ses-doi
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Add ses doi and allow YK-ses.#1209
rpseng wants to merge 2 commits intonwchemgit:masterfrom
lvpp:feat-ses-doi

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@rpseng
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@rpseng rpseng commented Nov 23, 2025

  • Add DOI for the recent COSMO changes
  • Allow to use an SES cavity with the YK method

@dmejiar
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dmejiar commented Nov 24, 2025

@rpseng, it seems that the QA failures are happening because the last block of cosmo_h2cco2_opt.nw now misses a do_cosmo_ks to ensure the same calculation setup as the reference output file.

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rpseng commented Nov 27, 2025

@rpseng, it seems that the QA failures are happening because the last block of cosmo_h2cco2_opt.nw now misses a do_cosmo_ks to ensure the same calculation setup as the reference output file.

sorry about that, it should be fixed now.

@edoapra
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edoapra commented Dec 9, 2025

Superseded by #1216

@edoapra edoapra closed this Dec 9, 2025
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3 participants