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Vibrational analysis recipe for VASP

Open benshi97 opened this issue 1 year ago • 2 comments

Summary of Changes

>> New VASP recipe for performing vibrational analysis (using ASE Vibrations) to obtain thermodynamic properties.

benshi97 avatar Jun 12 '24 10:06 benshi97

Can one of the admins verify this patch?

buildbot-princeton avatar Jun 12 '24 10:06 buildbot-princeton

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%     
==========================================
  Files          85       82       -3     
  Lines        3561     3477      -84     
==========================================
- Hits         3528     3443      -85     
- Misses         33       34       +1     

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codecov[bot] avatar Jun 12 '24 16:06 codecov[bot]

Closing in favor of https://github.com/Quantum-Accelerators/quacc/pull/2362.

Andrew-S-Rosen avatar Jul 27 '24 15:07 Andrew-S-Rosen