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Bump tblite from 0.4.0 to 0.5.0 #2867

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@dependabot dependabot bot commented on behalf of github Aug 5, 2025

Bumps tblite from 0.4.0 to 0.5.0.

Release notes

Sourced from tblite's releases.

tblite version 0.5.0

Many thanks to Vahideh Alizadeh (@​V-Alizade), Benedikt Bädorf (@​benbaed), Marvin Friede (@​marvinfriede), Thomas Froitzheim (@​thfroitzheim), Igor Gerasimov (@​foxtran) Hagen Neugebauer (@​haneug), Alexander Paul (@​apaulTQ), and Pit Steinbach (@​pitsteinbach) for contributing to this release.

New Features

  • Full ALPB/GBSA with empirical parameters by @​haneug in tblite/tblite#142
    • use --alpb for Analytical linearized Poisson-Boltzmann (ALPB) method, parametrized
    • use --gbsa for Generalized Born with Surface Area (GBSA) method, parametrized
    • use --gb for Generalized Born (GB) method, dielectric only
    • use --gbe for Generalized Born epsilon (GBε) method, dielectric only
    • use --cpcm for Conductor like polarizable continuum model (CPCM) method, dielectric only
  • ASE support for solvation by @​thfroitzheim in tblite/tblite#241
    • Use TBLite(..., solvation=("alpb", "water")) for adding solvation models
  • Density based features aka xtbml by @​pitsteinbach in tblite/tblite#224
    • use tblite --post-processing xtbml for computing xtbml features and saving them as npz file
  • Add support for reading and writing npy and npz files by @​awvwgk in tblite/tblite#252, tblite/tblite#256, tblite/tblite#272, tblite/tblite#277
    • use tblite --restart for writing the wavefunction as npz file
    • currently using restart is opt-in and will become default next release
    • results from singlepoint calculations in C and Python can be saved and loaded to npz
  • Updated spGFN2 spin constants by @​benbaed in tblite/tblite#155, tblite/tblite#274

Bug fixes

Documentation Updates

Infrastructure & Refactoring

... (truncated)

Commits

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Bumps [tblite](https://github.com/tblite/tblite) from 0.4.0 to 0.5.0.
- [Release notes](https://github.com/tblite/tblite/releases)
- [Commits](tblite/tblite@v0.4.0...v0.5.0)

---
updated-dependencies:
- dependency-name: tblite
  dependency-version: 0.5.0
  dependency-type: direct:production
  update-type: version-update:semver-minor
...

Signed-off-by: dependabot[bot] <support@github.com>
@dependabot dependabot bot added dependencies Dependency update or issue python Pull requests that update Python code labels Aug 5, 2025
@buildbot-princeton
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Can one of the admins verify this patch?

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codecov bot commented Aug 5, 2025

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 96.68%. Comparing base (9bd32ee) to head (4119721).

Additional details and impacted files
@@            Coverage Diff             @@
##             main    #2867      +/-   ##
==========================================
- Coverage   98.30%   96.68%   -1.62%     
==========================================
  Files          89       89              
  Lines        3769     3769              
==========================================
- Hits         3705     3644      -61     
- Misses         64      125      +61     

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@Andrew-S-Rosen
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Problem can be traced back to tblite/tblite#286.

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