v0.4.0

Fermi v0.4.0

Diff since v0.3.0

Closed issues:

• Reformulate BasisSet fields (#104)
• libcint: use Julia Artifact libcint_jll.jl (#111)
• Drop deps/build.jl (#113)

Merged pull requests:

• (T) improved, new implementations added (#107) (@gustavojra)
• Use libcint_jll instead of cmake in deps/build.jl (#111) (#112) (@carstenbauer)
• Major refactorization: AO Integrals moved into GaussianBasis.jl (#114) (@gustavojra)
• Documentation (#115) (@gustavojra)

v0.3.0

Fermi v0.3.0

Diff since v0.2.0

Closed issues:

• add tensoroperations to Fermi.contract, add option to use TBLIS vs. TO (#30)
• Using RHF as a guess to new RHF is broken (#40)
• Mysterious parameter in the RHF code (#41)
• Error printing determinants at the end of CI computation (#47)
• Base.show needs to pass io (#95)

Merged pull requests:

• First batch towards 1.0 (#61) (@gustavojra)
• Libcint now used for integrals (#69) (@gustavojra)
• Add one extra standard basis set for testing (#70) (@gustavojra)
• Changes to logo (#72) (@gustavojra)
• Lints removed (#77) (@gustavojra)
• Deploy docs (#79) (@gustavojra)
• Single precision implemented (#80) (@gustavojra)
• Small fixes (#81) (@gustavojra)
• Fixing tests for @get (#82) (@gustavojra)
• CompatHelper: add new compat entry for "Suppressor" at version "0.2" (#83) (@github-actions[bot])
• Fermi.Error removed (#85) (@gustavojra)
• New tests for Arrays (#86) (@gustavojra)
• New docs for home page (#87) (@gustavojra)
• Fix docs (#88) (@gustavojra)
• New documentations and clean up! (#89) (@gustavojra)
• New docsstrings (#90) (@gustavojra)
• Tests for Integrals.jl (#91) (@gustavojra)
• CompatHelper: add new compat entry for "PrettyTables" at version "1" (#92) (@github-actions[bot])
• CompatHelper: add new compat entry for "Strided" at version "1" (#93) (@github-actions[bot])
• More tests (#94) (@gustavojra)
• UHF implementation (#97) (@sgoodlett)
• DF and SparseERI for UHF (#98) (@sgoodlett)
• CompatHelper: add new compat entry for "Memoize" at version "0.4" (#99) (@github-actions[bot])

v0.2.0

Fermi v0.2.0

Diff since v0.1.0

Merged pull requests:

• CompatHelper: bump compat for "PrettyTables" to "0.10" (#48) (@github-actions[bot])
• CompatHelper: bump compat for "MPI" to "0.16" (#49) (@github-actions[bot])
• CompatHelper: bump compat for "HDF5" to "0.14" (#50) (@github-actions[bot])
• Major updates on ecCC (#51) (@gustavojra)
• CompatHelper: bump compat for "HDF5" to "0.15" (#55) (@github-actions[bot])
• CompatHelper: bump compat for "PrettyTables" to "0.11" (#56) (@github-actions[bot])
• CompatHelper: bump compat for "LoopVectorization" to "0.10" (#57) (@github-actions[bot])
• CompatHelper: bump compat for "LoopVectorization" to "0.11" (#58) (@github-actions[bot])
• CompatHelper: bump compat for "ArnoldiMethod" to "0.2" (#60) (@github-actions[bot])

v0.1.0

Fermi v0.1.0

Closed issues:

• Integrals Abstract Types (#3)
• Complex Numbers?? (#5)
• CASDecom not working if drop_occ != cas_frozen (#25)
• @Energy is picky (#26)
• can't pass arguments to @energy (#28)
• Cluster decomposition is too slow (#31)
• Travis CI setup (#32)

Merged pull requests:

• Clean up (#1) (@gustavojra)
• add CC skeleton (#2) (@mdav2)
• Restructure of Methods (#4) (@gustavojra)
• RHF Updated (#6) (@gustavojra)
• Major additions (#7) (@gustavojra)
• Add general DIIS functionality, SCF-DIIS validated and working (#8) (@mdav2)
• fix complex number thing (#9) (@mdav2)
• DIIS working for CCSD (#10) (@mdav2)
• Changes to FPA (#11) (@gustavojra)
• More fun macros (#12) (@gustavojra)
• fix DIIS, I think CCSD is working again (#13) (@mdav2)
• ACI updated (#14) (@gustavojra)
• "stable" ACI version (#15) (@mdav2)
• Changes on ecCC to accomodate ACI (#16) (@gustavojra)
• minor improvements to ACI code (#17) (@mdav2)
• minor improvements to RHF and ACI (#18) (@mdav2)
• Molecule fixed. ec(T) rolled back (#19) (@gustavojra)
• Clean up (#20) (@gustavojra)
• ecCCSD(T) working (#21) (@gustavojra)
• hf (#22) (@mdav2)
• Add DF-HF (#23) (@mdav2)
• Improvements to CASDecomp (#24) (@gustavojra)
• This one is a chonker (#27) (@mdav2)
• bugfixes and CI (#33) (@mdav2)
• infrastructure updates (#36) (@mdav2)
• Update docs, add some tests (#37) (@mdav2)
• fix BCC (#38) (@mdav2)
• Major improvement to ecCC (#39) (@gustavojra)
• Docs build (#42) (@mdav2)
• add doc workflow (#43) (@mdav2)
• add normalize option, doc improvements (#44) (@mdav2)
• bump to v0.1.0 (#45) (@mdav2)