search

nomad-coe / electronic-parsers

Apache License 2.0
18 stars 7 forks source link

Update frequency parsing in Gaussian #232

Closed ndaelman-hu closed 2 weeks ago

ndaelman-hu commented 2 weeks ago

Limit extraction of vibrational analysis to '--' header. Also update schema and add dynamic unit extraction.

ndaelman-hu commented 2 weeks ago

@JosePizarro3 my test is failing at Yambo GW and TBStudio... Did something break there, cause I only touched Gaussian?

ndaelman-hu commented 2 weeks ago

Note: won't add testing. Have made a memo in #233 .

ndaelman-hu commented 2 weeks ago

@JosePizarro3 my test is failing at Yambo GW and TBStudio... Did something break there, cause I only touched Gaussian?

So, these errors come from the updated type checking and are NOT caused by this PR. @JosePizarro3 and @ladinesa I leave it up to you to fix those at your discretion. This PR will be merged.