Commits · seed_incubate_refine · Malthe Kjær Bisbo / GOFEE · GitLab

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Dec 11, 2021
- sir updates · bbb3cdb3
  Malthe Kjær Bisbo authored 3 years ago
  
  bbb3cdb3
Oct 26, 2021
- First SIR commit · 93c6d1e5
  Malthe Kjær Bisbo authored 3 years ago
  
  93c6d1e5
Oct 18, 2021
- implemented ClusterPopRecent + Auto kappa based relax based visit count · 57b9a8de
  Malthe Kjær Bisbo authored 3 years ago
  
  57b9a8de
Sep 27, 2021
- minor changes · b5fd713c
  Malthe Kjær Bisbo authored 3 years ago
  
  b5fd713c
Jul 30, 2021
- now new cand after faild conv is always new + certainty filt must leave 50% · 5624d7d9
  Malthe Kjær Bisbo authored 3 years ago
  
  5624d7d9
Jul 01, 2021
- implemented CutAnd_splice crossover (not thouroughly tested yet) · eec9abf9
  Malthe Kjær Bisbo authored 3 years ago
  
  eec9abf9
Jun 09, 2021
- implemented ClusteringPopulationNoveltyPreference · 246e1308
  Malthe Kjær Bisbo authored 3 years ago
  
  246e1308
Jun 08, 2021
- fixed errors in doubleKernel2 + implemented max_uncertainty_limit · f32cb565
  Malthe Kjær Bisbo authored 3 years ago
  
  f32cb565
Jun 03, 2021
- nothing of consequence · 8427e9cd
  Malthe Kjær Bisbo authored 3 years ago
  
  8427e9cd
May 27, 2021
- Made a new, corrected version of RepulsivePrior · f7addad3
  Malthe Kjær Bisbo authored 3 years ago
  
  f7addad3
- update · c8c386c1
  Malthe Kjær Bisbo authored 3 years ago
  
  c8c386c1
May 17, 2021
- Revert "attempt to fix constraint search" · a0f56ab1
  Malthe Kjær Bisbo authored 3 years ago
  
  This reverts commit f92fc486.
  a0f56ab1
- attempt to fix constraint search · f92fc486
  Malthe Kjær Bisbo authored 3 years ago
  
  f92fc486
Apr 23, 2021
- fixed (second) error in RattleMutationLongDistance · cab98069
  Malthe Kjær Bisbo authored 3 years ago
  
  cab98069
- fixed error in RattleMutationLongDistance · 63ea8dcc
  Malthe Kjær Bisbo authored 3 years ago
  
  63ea8dcc
- added RattleMutationLongDistance · 1e509482
  Malthe Kjær Bisbo authored 3 years ago
  
  1e509482
Apr 21, 2021
- fixed errors in · 8978d7d1
  Malthe Kjær Bisbo authored 3 years ago
  
  8978d7d1
Apr 17, 2021
- fixed errot in RattleMut1 and RattleMutLoc, resulting in non-valid structures · 72693b2e
  Malthe Kjær Bisbo authored 3 years ago
  
  72693b2e
- candidate operations now return None if bondlengths are too short · 4e4ca6f8
  Malthe Kjær Bisbo authored 3 years ago
  
  4e4ca6f8
Apr 14, 2021
- nothing realy · 2e57e352
  Malthe Kjær Bisbo authored 3 years ago
  
  2e57e352
Mar 25, 2021
- fixed missing BFGS to work for both new and old ASE versions · dd3bfeca
  Malthe Kjær Bisbo authored 3 years ago
  
  dd3bfeca
- fixed missing BFGS by using , steps=dyn.nsteps+1 in dyn.run · fa8a3243
  Malthe Kjær Bisbo authored 3 years ago
  
  fa8a3243
- fixed E overwrite error in gpr_calculator · 1d080859
  Malthe Kjær Bisbo authored 3 years ago
  
  1d080859
Mar 24, 2021
- fixed excessive mem use by del a.calc in relax · cbb639d9
  Malthe Kjær Bisbo authored 3 years ago
  
  cbb639d9
Mar 05, 2021
- fixed random state in restart - different across processes · fb36acfa
  Malthe Kjær Bisbo authored 4 years ago
  
  fb36acfa
Nov 13, 2020
- added scale_reg and template_structure to gpr_state for GOFEE restart · 1e4a69f3
  Malthe Kjær Bisbo authored 4 years ago
  
  1e4a69f3
Nov 09, 2020
- figed error in Rattle1 and RattleLocal, when no slab is present, and all atoms... · f80a044e
  Malthe Kjær Bisbo authored 4 years ago
  
  figed error in Rattle1 and RattleLocal, when no slab is present, and all atoms are picked for mutation
  f80a044e
Oct 14, 2020
- fixed problem with population_method not defined when restarting · 9c04caa3
  Malthe Kjær Bisbo authored 4 years ago
  
  9c04caa3
Oct 09, 2020
- merged with scale_reg branch · 97b3fd4d
  Malthe Kjær Bisbo authored 4 years ago
  
  97b3fd4d
- minor changes · 801801b8
  Malthe Kjær Bisbo authored 4 years ago
  
  801801b8
Oct 07, 2020
- added cluster option to rattle2 · 3415ae4e
  Malthe Kjær Bisbo authored 4 years ago
  
  3415ae4e
- added cluster option to rattle2 · 8f228ff0
  Malthe Kjær Bisbo authored 4 years ago
  
  8f228ff0
- added cluster option to rattle1 and rattleLocal · 2874f946
  Malthe Kjær Bisbo authored 4 years ago
  
  2874f946
- fixed cluster functionality in startgenerator · f09edea0
  Malthe Kjær Bisbo authored 4 years ago
  
  f09edea0
Oct 06, 2020
- added slab atoms to bontlength check in rattle1 og rattleLocal · f442790b
  Malthe Kjær Bisbo authored 4 years ago
  
  f442790b
- changet l1_bnd to be 5*l_p90 to 25*l_p90, and only using the 300 first... · 89ea1b86
  Malthe Kjær Bisbo authored 4 years ago
  
  changet l1_bnd to be 5*l_p90 to 25*l_p90, and only using the 300 first structures, as l_p90 just keeps decreasing.
  89ea1b86
Oct 05, 2020
- added some plotting tools to statistics tools · c1684ab1
  Malthe Kjær Bisbo authored 4 years ago
  
  c1684ab1
- new version of two slace gauss kernel implemented · a1d72c9e
  Malthe Kjær Bisbo authored 4 years ago
  
  a1d72c9e
Oct 02, 2020
- starting to make double gauss kernel, where l2 is set relative to l1 · a9519394
  Malthe Kjær Bisbo authored 4 years ago
  
  a9519394
- setting lower bound of long lengthscale using 98 percentile of featurespace distances. · 8afc40b0
  Malthe Kjær Bisbo authored 4 years ago
  
  8afc40b0