FermiQC / Fermi.jl

Fermi quantum chemistry program
MIT License
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Tblis purge #123

Closed gustavojra closed 2 years ago

gustavojra commented 2 years ago

TBLIS removed as a dependency for Fermi.

From now on, TBLIS can be employed by explicitly using packages such as BliContractor.jl.

As a consequence, FermiMDArray became obsolete and has been removed. This incurred in changes across many files, but they are mostly renaming FermiMD to simple Arrays.

The diagonalize function has also been removed. Diagonalizations should now call LinearAlgebra explicitly.

codecov[bot] commented 2 years ago

Codecov Report

Merging #123 (5a68c41) into master (c548ed2) will decrease coverage by 1.32%. The diff coverage is 62.65%.

@@            Coverage Diff             @@
##           master     #123      +/-   ##
==========================================
- Coverage   71.97%   70.65%   -1.33%     
==========================================
  Files          42       41       -1     
  Lines        3065     2944     -121     
==========================================
- Hits         2206     2080     -126     
- Misses        859      864       +5     
Impacted Files Coverage Δ
src/Backend/Arrays.jl 40.90% <0.00%> (-54.70%) :arrow_down:
src/Core/Options.jl 100.00% <ø> (ø)
.../Methods/CoupledCluster/PerturbativeTriples/abc.jl 0.00% <0.00%> (ø)
...Methods/CoupledCluster/PerturbativeTriples/ijk2.jl 0.00% <0.00%> (ø)
src/Methods/MollerPlesset/RMP2/RMP2b.jl 0.00% <0.00%> (ø)
src/Methods/CoupledCluster/RCCSD/RCCSDHelper.jl 42.85% <33.33%> (ø)
src/Methods/MollerPlesset/RMP2/RMP2a.jl 57.14% <50.00%> (ø)
src/Core/Integrals/ROIntegrals/Fock.jl 21.11% <60.00%> (ø)
src/Core/Integrals/AtomicIntegrals.jl 100.00% <100.00%> (ø)
.../Methods/CoupledCluster/PerturbativeTriples/ijk.jl 100.00% <100.00%> (ø)
... and 7 more

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