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@kirk0830 kirk0830 released this 09 Sep 02:07
· 80 commits to main since this release
v2.0+
7e4bdea
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What's Changed

  • Basic utilities for orbital generation by @jinzx10 in #1
  • First merge for front-end refactor by @kirk0830 in #2
  • Refactor: frontend and backend interface update by @kirk0830 in #3
  • INPUT and STRU file IO by @jinzx10 in #4
  • Feature: connect with old pytorch.SWAT under new workflow by @kirk0830 in #5
  • delete dependencies on torchvision and torchaudio by @kirk0830 in #6
  • Add annotations and support nspin 2 cases in mixing aspect by @kirk0830 in #7
  • add timing step-by-step in spillage optimization task by @kirk0830 in #9
  • swap tab to whitspaces, add citation information, add deltaSpill output by @kirk0830 in #10
  • smoothing-free spherical Bessel basis by @jinzx10 in #8
  • Breaks down the build() function by @jinzx10 in #11
  • Fix: enable the user setting of spillage optimization max_steps by @kirk0830 in #12
  • Doc: update readme, add additional note on linking mkl with pytorch by @kirk0830 in #13
  • Fix: for case pslnc big core pseudopotential, polarization is designed to … by @kirk0830 in #14
  • correct read_input by @kirk0830 in #15
  • fix bug in max_step by @kirk0830 in #16
  • Fix: totally fix the bug for generating numerical atomic orbital whose corresponding pp has valence configuration with not consecutive l by @kirk0830 in #17
  • Bijective map between composite & linearized index by @jinzx10 in #18
  • Basis consistency by @jinzx10 in #19
  • Add a function for reading orb_matrix data files by @jinzx10 in #20
  • Enhancement: add preconditioning for blscan function by @kirk0830 in #21
  • Optimization of generalized spillage by @jinzx10 in #22
  • Enable selected configs in optimization by @jinzx10 in #23
  • Fix argument name & restart issue by @jinzx10 in #24
  • Feature: support multiprocess parallelization & update docs & update input example by @kirk0830 in #25
  • Refactor: use uuid to identify more folders and temporary files by @kirk0830 in #26
  • Refactor: make restart more robust by fixing cache_dir during orbital generation by @kirk0830 in #27
  • Feature: support spillage_coeff keywords by @kirk0830 in #28
  • Feature: support a new keyword spill_guess for making initial guess of sphbes coefs by @kirk0830 in #29
  • Fix: set monomer to have the maximal lmax and support any possible INPUT param by @kirk0830 in #30
  • Fix: recover the use of auto on nbands by @kirk0830 in #31
  • Fix: update initial guess of Morse fitting problem by @kirk0830 in #32
  • Feature: enable spill_thr param and update example by @kirk0830 in #33
  • Fix: temporarily disable the param spill_thr by @kirk0830 in #34
  • Fix: change pseudo_dir to absolute one by @kirk0830 in #35
  • Refactor: print nthreads when fall back to run serially by @kirk0830 in #36
  • Optimization of generalized spillage by @jinzx10 in #37
  • Feature: enable the bfgs optimizer from front-end by @kirk0830 in #38
  • Fix: add print header and fix auto-infer of nzeta by @kirk0830 in #39
  • Feature: support tree topology of orbital dependence by @kirk0830 in #40
  • Enhance: improve software stability and add more print by @kirk0830 in #41
  • Feature: support more reference structures by @kirk0830 in #42
  • Enhance: support more shapes of reference structures by @kirk0830 in #43
  • Fix: fix for the case where there is no zeta functions in sublayer by @kirk0830 in #44
  • Feature: support default value of dimer bond length by @kirk0830 in #45
  • Fix: correct the possible-to-be-negative spillage by center molecule by @kirk0830 in #46
  • Feature: add default bond lengths for trimer by @kirk0830 in #47
  • Feature: support nbands_ref to be occ+/-%d and all for bfgs optimizer by @kirk0830 in #48
  • Fix: improve stability of program on more complicated example by @kirk0830 in #49
  • Fix: fix the case with old SIAB_INPUT by @kirk0830 in #50
  • Feature: add output of ORBITAL_RESULTS.txt for bfgs optimizer by @kirk0830 in #51
  • Fix: fix the bug when there is only one l by @kirk0830 in #52
  • Correct plot.py by @kirk0830 in #53
  • Update plot.py by @kirk0830 in #54
  • Support spill_coefs in BFGS optimization by @jinzx10 in #55
  • Create label.yml by @kirk0830 in #56
  • Fix: fix the bug for element F case by @kirk0830 in #57
  • Feature: enhance the nbands autoset for monomer by @kirk0830 in #58
  • Delete .github/workflows/label.yml by @kirk0830 in #59
  • Enhance: update the nbands default behavior of initial guess by @kirk0830 in #60
  • Feature: support jY basis direct output by @kirk0830 in #61
  • Fix: update the way to set nbands default by @kirk0830 in #64
  • Fix: fix the bug with use endswith on list instance by @kirk0830 in #65
  • Fix: fix the nbands autoset for Barium case by @kirk0830 in #66
  • Fix: correct the upper bound of loop of lmax, no larger than 3 (f-orb) by @kirk0830 in #67
  • Update README.md by @kirk0830 in #68
  • Feature: support vwr pseudopotential by @kirk0830 in #69
  • Refactor: move the nao2gto to io folder by @kirk0830 in #70
  • Fix: make possible for GTH pseudopotential corresponding orbital generation by @kirk0830 in #72
  • Fix: align the range of pseudopotential format supported with ABACUS by @kirk0830 in #73
  • Feature: support mixed reference system by @kirk0830 in #74
  • Refactor: remove nao2gto from orbital generation code by @kirk0830 in #75
  • Fix: fix the severe bug after supporting mixed reference systems by @kirk0830 in #77
  • Feature: support entry run by @kirk0830 in #78
  • Update README.md by @kirk0830 in #79
  • Update pyproject.toml by @kirk0830 in #80
  • Add version requirements on scipy, python by @kirk0830 in #81
  • Refactor: add explicit dependency on matplotlib by @kirk0830 in #83
  • Update README.md by @kirk0830 in #82
  • Refactor: delete out-dated files by @kirk0830 in #86
  • Enhance: enhance the exception handling on pp and improve the way to parse pp by @kirk0830 in #85

New Contributors

Full Changelog: https://github.com/kirk0830/ABACUS-ORBGEN/commits/v2.0+

Contributors

jinzx10 and kirk0830
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