Update frequency parsing in Gaussian #232
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added 4 commits
June 20, 2024 18:22
- Add units to Gaussian schema - Remove double Gaussian frequency quantities
ndaelman-hu
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ladinesa
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ladinesa
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Jun 21, 2024
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@JosePizarro3 my test is failing at Yambo GW and TBStudio... Did something break there, cause I only touched Gaussian? |
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Note: won't add testing. Have made a memo in #233 . |
- Clean up frequency section regexes
So, these errors come from the updated type checking and are NOT caused by this PR. |
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Jul 10, 2024
* Fix hyphen elements among frequency list * Update frequencies and reduced mass regex to capture only the old format * Add note for future devs * Add dynamic extraction of units * Add units to Gaussian schema * Remove double Gaussian frequency quantities * Add IR intesities and harmonic force constants --------- Co-authored-by: [email protected] <[email protected]> Co-authored-by: Nathan Daelman <ndaelman.physik.hu-berlin.de>
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Limit extraction of vibrational analysis to '--' header. Also update schema and add dynamic unit extraction.