Commits · c7232086b8d610c1f3ee8dd8ad3612f28a1f0a0a · Martin Kurečka / Plumed AlphaFold

Nov 13, 2016
- Now Using gridtools grid implementation in smap pointwise · c7232086
  Gareth Tribello authored 8 years ago
  
  c7232086
Nov 12, 2016

Moved collection of data for analysis to separate action · debe8341

Gareth Tribello authored 8 years ago

Also tidied up how STRIDE and USE_ALL_DATA works for analysis
objects.  Now everything works in a manner similar to GRID

debe8341

Nov 03, 2016
- Fix to final regtest · 1c998734
  Gareth Tribello authored 8 years ago
  
  1c998734
Nov 02, 2016
- Removed ineffective test of sketch-map osample · b4a7c521
  Gareth Tribello authored 8 years ago
  
  b4a7c521
- Merge branch 'sketch-map' of https://github.com/plumed/plumed2 into sketch-map · e9dcdc3b
  Gareth Tribello authored 8 years ago
  
  e9dcdc3b
- Hopefully added more reliable test for sketch-map out of sample · 36fd76ef
  Gareth Tribello authored 8 years ago
  
  36fd76ef
Oct 31, 2016
- Fixed initialisation problem in LandmarkSelectionBase · 20ed71e5
  Gareth Tribello authored 8 years ago
  
  20ed71e5
Oct 30, 2016
- More attempts to fix travis-ci tests · 921eb4fa
  Gareth Tribello authored 8 years ago
  
  921eb4fa
- Fix ccpcheck errors for travis · 4dc240cb
  Gareth Tribello authored 8 years ago
  
  4dc240cb
- A few fixes perhaps for travis · 9936bede
  Gareth Tribello authored 8 years ago
  
  9936bede
- Merge branch 'master' into sketch-map · 12fdf5a2
  Gareth Tribello authored 8 years ago
  
  12fdf5a2
- Added test for smacof · aa462c50
  Gareth Tribello authored 8 years ago
  
  aa462c50
- Reduced output of projections for travis · 2207d3ce
  Gareth Tribello authored 8 years ago
  
  2207d3ce
- Added regtests for sketch-map-read and sketch-map-pointwise · 71276fd0
  Gareth Tribello authored 8 years ago
  
  71276fd0
Oct 26, 2016
- Added test on out of sample embedding · 4521d9e1
  Gareth Tribello authored 8 years ago
  
  4521d9e1
Oct 25, 2016
- Merge branch 'v2.3' · b5f7e42b
  Carlo Camilloni authored 8 years ago
  
  b5f7e42b
- added comment about dlpoly · 98dd4f90
  Giovanni Bussi authored 8 years ago
  
  [makedoc]
  98dd4f90
- Merge branch 'master' of https://github.com/plumed/plumed2 · 7b261a63
  Gareth Tribello authored 8 years ago
  
  7b261a63
- Merge branch 'v2.3' · e1051d11
  Gareth Tribello authored 8 years ago
  
  e1051d11
- Merge branch 'v2.2' into v2.3 · d572972d
  Gareth Tribello authored 8 years ago
  
  d572972d
- Work on bug with DUMPMULTICOLVAR and vatoms #203 · 52e60d0a
  Gareth Tribello authored 8 years ago
  
  52e60d0a
- Merge branch 'v2.3' · 700f0f3b
  Carlo Camilloni authored 8 years ago
  
  700f0f3b
- Stats: doc · ea8af7c0
  Carlo Camilloni authored 8 years ago
  
  [makedoc]
  ea8af7c0
Oct 24, 2016
- Added regtest on sketch-map algorithm · 4ae2ee84
  Gareth Tribello authored 8 years ago
  
  4ae2ee84
- Merge branch 'v2.3' · 8b809c59
  Carlo Camilloni authored 8 years ago
  
  8b809c59
- PBMETAD: hills file names can be added automatically as HILLS.cvname · 4a00027b
  Carlo Camilloni authored 8 years ago
  
  this helps when using many Cvs [makedoc]
  4a00027b
- Merge branch 'v2.3' · 51458099
  Carlo Camilloni authored 8 years ago
  
  [makedoc]
  51458099
- MultiRMSD: some more doc · 63bce38b
  Carlo Camilloni authored 8 years ago
  
  and removed NOPBC keyword
  63bce38b
- Added nopbc in multi-drmsd metric · 9956fb60
  Gareth Tribello authored 8 years ago
  
  See #200
  9956fb60
- MultiRMSD: some more doc · 8505cbd8
  Carlo Camilloni authored 8 years ago
  
  and removed NOPBC keyword
  8505cbd8
Oct 22, 2016
- Added small ammount of documentation to undocumented actions · 6ac3c58e
  Gareth Tribello authored 8 years ago
  
  6ac3c58e
- Added nopbc in multi-drmsd metric · 7184c5ca
  Gareth Tribello authored 8 years ago
  
  See #200
  7184c5ca
- Fixed some problems with travis · d92e71cb
  Gareth Tribello authored 8 years ago
  
  d92e71cb
- Add functionality to calculate the integral of a grid and to use this as a cv · b9b07ca1
  Gareth Tribello authored 8 years ago
  
  b9b07ca1
Oct 21, 2016
- Merge branch 'v2.3' · d12bb18f
  Carlo Camilloni authored 8 years ago
  
  d12bb18f
- DRMSD: one more doc fix · c9c8353f
  Carlo Camilloni authored 8 years ago
  
  [makedoc]
  c9c8353f
- DRMSD: fix doc example · bf549e9b
  Carlo Camilloni authored 8 years ago
  
  [makedoc]
  bf549e9b
Oct 20, 2016
- Regtest for DUMPMULTICOLVAR with Virtual atoms · 1f692364
  Carlo Camilloni authored 8 years ago
  
  this will make travis fail.. see #203
  1f692364
Oct 19, 2016
- Merge branch 'v2.3' · e84f5b16
  Giovanni Bussi authored 8 years ago
  
  e84f5b16
- Merge branch 'v2.2' into v2.3 · 4299aabc
  Giovanni Bussi authored 8 years ago
  
  [makedoc]
  4299aabc