Vibrational analysis recipe for VASP #2242
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Can one of the admins verify this patch? |
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #2242 +/- ##
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- Coverage 99.07% 99.02% -0.06%
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Files 85 82 -3
Lines 3561 3477 -84
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- Hits 3528 3443 -85
- Misses 33 34 +1 ☔ View full report in Codecov by Sentry. |
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Hi @benshi97! Overall, this looks plenty good to me.
Two things:
- I have a variety of comments related to the choice of settings. Please review them and make the changes as you see fit.
- As discussed over Slack, we need to add support for a
HarmonicThermousage here rather than justIdealGasThermo
A few other small things:
- Could you update the recipe list? https://github.com/Quantum-Accelerators/quacc/blob/main/docs/user/recipes/recipes_list.md
- Feel free to add your name here if you'd like (obviously it'll be added with the other workflows you're doing): https://github.com/Quantum-Accelerators/quacc/blob/main/docs/about/contributors.md
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Hi @benshi97! Thank you for these updates. This looks splendid! I only have a few very minor comments. I'll be happy to merge thereafter!
| atoms.center(vacuum=1) | ||
| output = freq_job(atoms, kpts=(1, 1, 1)) | ||
| assert output["parameters"]["ediff"] == 1e-07 | ||
| assert len(output["results"]["vib_freqs_raw"]) == 3 * len(atoms) |
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Could we also test the "actual" number of vibrational modes (3N-5 for linear)? Just to make sure that's being done correctly...
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It seems that the symmetry isn't being read for the 'ideal_gas' case; so the "vib_freqs" doesn't differ from "vib_freq_raw"
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Closing in favor of #2362. |
Summary of Changes
>> New VASP recipe for performing vibrational analysis (using ASE Vibrations) to obtain thermodynamic properties.