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base repository: fishjojo/pyscfad
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base: v0.1.3
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head repository: fishjojo/pyscfad
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compare: v0.1.4
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  • 2 commits
  • 230 files changed
  • 1 contributor

Commits on Sep 29, 2023

  1. Update README.md

    fishjojo authored Sep 29, 2023
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Commits on Mar 5, 2024

  1. Release v0.1.4 (#21)

    * update custom pytree node auxdata for safe compare
    
    * add fast moleintor vjp, dot_eri_dm vjp
    
    * dynamic config
    
    * add scipy
    
    * add int2e restore
    
    * add dfmp2, dfccsd
    
    * add iao; update dfmp2
    
    * add rccsd energy
    
    * add ccsd symmetry
    
    * add _ao2mo
    
    * simplify ccsd_t_slow
    
    * add optimized ccsd_t
    
    * add timer
    
    * update eigh; add svd, lowdin jvp
    
    * add DF.loop
    
    * add df_jk_opt
    
    * add ao2mo.nr_e2_opt
    
    * avoid df.DF create tmp files
    
    * disable jit for ccsd which causes memory leak
    
    * update unpack_tril
    
    * update pack_tril
    
    * add jax scan version of dfmp2
    
    * add boys localization
    
    * update implicit_diff, add boys, pipek-mezey
    
    * add cphf, mp2 rdm1
    
    * drop support for python 3.7
    
    * drop dependence on jaxopt
    
    * add pyscfadlib
    
    * add dcsd
    
    * add iterative t3 solver
    
    * test lo symmetry
    
    * update lo, add geomopt
    
    * fix basis exp and ctr_coeff derivative
    
    * improve eval_gto performance
    
    * add eval_gto ctr_coeff gradient
    
    * add eval_gto exponent gradient
    
    * refactor moleintor
    fishjojo authored Mar 5, 2024
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