Vibrational analysis recipe for VASP
Summary of Changes
>> New VASP recipe for performing vibrational analysis (using ASE Vibrations) to obtain thermodynamic properties.
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Codecov Report
Attention: Patch coverage is 94.28571% with 2 lines in your changes missing coverage. Please review.
Project coverage is 99.02%. Comparing base (
d227f84) to head (44626fb). Report is 1 commits behind head on main.
:exclamation: Current head 44626fb differs from pull request most recent head d62da1b
Please upload reports for the commit d62da1b to get more accurate results.
| Files | Patch % | Lines |
|---|---|---|
| src/quacc/recipes/vasp/_base.py | 90.90% | 1 Missing :warning: |
| src/quacc/schemas/ase.py | 90.90% | 1 Missing :warning: |
Additional details and impacted files
@@ Coverage Diff @@
## main #2242 +/- ##
==========================================
- 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
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Closing in favor of https://github.com/Quantum-Accelerators/quacc/pull/2362.