Commits · b2436392da0c4da35c76d9eebed5c0f46ba1ae5c · docking / ocladock

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Oct 11, 2018
- issue #35: merged E+G + updated fire & adadelta kernels · b2436392
  Leonardo Solis authored Oct 11, 2018
  
  b2436392
Sep 14, 2018
- fire: corrected · e3dbf5e0
  lvs authored Sep 14, 2018
  
  e3dbf5e0
Aug 14, 2018
- solved #30 · 97764d64
  lvs authored Aug 14, 2018
  
  97764d64
Aug 13, 2018
- added sync after asynch copies in krnls 3 & 4 & grad & fire, #31 · bd633ddd
  lvs authored Aug 13, 2018
  
  bd633ddd
Jun 13, 2018
- gradients converted from shoemake into axisangle · d251789a
  lvs authored Jun 13, 2018
  
  d251789a
Jun 04, 2018
- corredted fire · 17b12c3f
  lvs authored Jun 4, 2018
  
  17b12c3f
- added first working fire implementation · 20cf44f1
  lvs authored Jun 4, 2018
  
  20cf44f1
Jun 03, 2018
- correction grad args · 3bf4482e
  lvs authored Jun 3, 2018
  
  3bf4482e
May 29, 2018
- corrected smoothing with vdw index · a8fb9077
  lvs authored May 29, 2018
  
  a8fb9077
May 18, 2018
- removed comments · 9b20069a
  lvs authored May 18, 2018
  
  9b20069a
- reduced LDS, increased #waves=6 in grad (from 4) · beecc552
  lvs authored May 18, 2018
  
  beecc552
May 17, 2018
- added missing sync for async copies · 678850fb
  lvs authored May 17, 2018
  
  678850fb
- corrected synch b4 and after energy and grad · 4a471a89
  lvs authored May 17, 2018
  
  4a471a89
May 16, 2018
- cleaned + better redefinitions · f62ae0c7
  lvs authored May 16, 2018
  
  f62ae0c7
- removed large local for intracontributors · b3bb1d46
  lvs authored May 16, 2018
  
  b3bb1d46
May 11, 2018
- tor-grad in parallel · f74dcfce
  lvs authored May 11, 2018
  
  f74dcfce
- cleaned smoothing in grad-intraE · 80ac51df
  lvs authored May 11, 2018
  
  80ac51df
- added smoothing in grad-intraE · 1c913820
  lvs authored May 11, 2018
  
  1c913820
May 10, 2018
- cleaned smoothing in intraE with Soliswets · 4dc7c4d2
  lvs authored May 10, 2018
  
  4dc7c4d2
- added smoothing in intraE with SolisWets · 187afb5c
  lvs authored May 10, 2018
  
  187afb5c
Apr 25, 2018
- corrected optimized step · 588ac909
  Leonardo Solis authored Apr 25, 2018
  
  588ac909
- first optimized step · 9fad58a3
  Leonardo Solis authored Apr 25, 2018
  
  9fad58a3
Apr 24, 2018
- finalized version that exclude out-of-bound genomes in kergrad · 43feab9e
  Leonardo Solis authored Apr 24, 2018
  
  43feab9e
- minor corrections · b667924b
  Leonardo Solis authored Apr 24, 2018
  
  b667924b
Apr 23, 2018
- intra contrib print · 982883cb
  Leonardo Solis authored Apr 23, 2018
  
  982883cb
- dynamic step adaption · e6dc04f8
  Leonardo Solis authored Apr 23, 2018
  
  e6dc04f8
Apr 21, 2018
- gradient kernel ready to debug · 6a2748bf
  Leonardo Solis authored Apr 21, 2018
  
  6a2748bf
Apr 19, 2018
- hardcoded different alphas for gene-type · 43aa19f1
  Leonardo Solis authored Apr 19, 2018
  
  43aa19f1
- full grad pass 7cpa-15tors · d6f2d704
  Leonardo Solis authored Apr 19, 2018
  
  d6f2d704
Apr 18, 2018
- passed grad test for 3tmn, only one torsion · d4868db4
  Leonardo Solis authored Apr 18, 2018
  
  d4868db4
- corrected grid forces for ligand with rotbond · 1354f05c
  Leonardo Solis authored Apr 18, 2018
  
  1354f05c
Apr 14, 2018
- temp config for testing grads using spec genomes · 40c6fd63
  Leonardo Solis authored Apr 14, 2018
  
  40c6fd63
Apr 12, 2018
- reordered in gradient_minimizer · d65a225d
  Leonardo Solis authored Apr 12, 2018
  
  d65a225d
- improved readability of gradient-norm calc · 6b052b35
  Leonardo Solis authored Apr 12, 2018
  
  6b052b35
- cleaned calc_gpu_gradient · 478124ff
  Leonardo Solis authored Apr 12, 2018
  
  478124ff
Apr 11, 2018
- added intramolecular gradients · d83d530e
  Leonardo Solis authored Apr 11, 2018
  
  d83d530e
- corrections + code-restructure in grad · f79a7104
  Leonardo Solis authored Apr 11, 2018
  
  f79a7104
Apr 10, 2018
- cleaned up and minor corrections · d266192b
  Leonardo Solis authored Apr 10, 2018
  
  d266192b
Apr 07, 2018
- added kernel_gradients in the ocl string · a9ca2fd8
  Leonardo Solis authored Apr 7, 2018
  
  a9ca2fd8
- update kernel_gradient · 071eec04
  Leonardo Solis authored Apr 7, 2018
  
  071eec04