Commits · 902d772b85667368a21bb3837e887642afc7f3ea · 郑智淋 / lammps

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Jan 15, 2020
- removed harmonic bond and angle from repo · 902d772b
  cdt1802 authored Jan 15, 2020
  
  902d772b
- moved files to USER-MISC, added README entry, added examples · 331fff06
  cdt1802 authored Jan 15, 2020
  
  331fff06
- fixed typo in documentation · 198a40ad
  cdt1802 authored Jan 15, 2020
  
  198a40ad
- added documentation · 9ef984da
  cdt1802 authored Jan 15, 2020
  
  9ef984da
Jan 14, 2020
- renamed potential file · 0dc2d411
  cdt1802 authored Jan 14, 2020
  
  0dc2d411
- fixed minor bug in memory allocation for coefficients · c8f6866f
  Philipp Kloza authored Jan 13, 2020
  
  c8f6866f
- changed potential file format to single file · 2b51938a
  Philipp Kloza authored Jan 13, 2020
  
  2b51938a
- added and corrected error and warning messages · afcc1d93
  cdt1802 authored Jan 13, 2020
  
  afcc1d93
- now opening files with lmp method · 03a7f617
  cdt1802 authored Jan 13, 2020
  
  03a7f617
- added standard potential files to git repo · e35f160e
  cdt1802 authored Jan 13, 2020
  
  e35f160e
Jan 13, 2020
- moved mesocnt to user packages · 8e08acd5
  cdt1802 authored Jan 13, 2020
  
  8e08acd5
- renamed mesocnt directory · 9d207e58
  cdt1802 authored Jan 13, 2020
  
  9d207e58
- merged latest stable version into fork · b18f79ab
  cdt1802 authored Jan 13, 2020
  
  b18f79ab
- restored Makefile.g++_openmpi to default · fe1f7f9a
  cdt1802 authored Jan 13, 2020
  
  fe1f7f9a
- removed unnecessary headers and converted ints for tag and mol to tagint · 601658fa
  cdt1802 authored Jan 13, 2020
  
  601658fa
Jan 12, 2020
- added support for all unit styles except lj · 869e2f09
  cdt1802 authored Jan 11, 2020
  
  869e2f09
Jan 09, 2020
- moved matrix functions into separate MathExtra namespace in pair_mesocnt.h · c06ba2b2
  cdt1802 authored Jan 09, 2020
  
  c06ba2b2
Jan 08, 2020
- adjusted formatting · a9a033de
  cdt1802 authored Jan 08, 2020
  
  a9a033de
- removed numerical integration, cleaned up file · 4599ffd4
  cdt1802 authored Jan 08, 2020
  
  4599ffd4
- swapped newton off to newton on - now working in parallel · a219e442
  cdt1802 authored Jan 08, 2020
  
  a219e442
Jan 06, 2020
- added full p1,p2 swap for CNT end at end of chain · abb1b6ba
  cdt1802 authored Jan 06, 2020
  
  abb1b6ba
- numerical differentiation for r1,r2, fixed bug in end indices and added p1,p2 swap for r1,r2 forces · 949337ab
  cdt1802 authored Jan 06, 2020
  
  949337ab
Jan 05, 2020
- fixed bug in forces acting on chain · a145e5cd
  cdt1802 authored Jan 04, 2020
  
  a145e5cd
Dec 31, 2019
- changed output format for time averaged values · c28a9704
  cdt1802 authored Dec 30, 2019
  
  c28a9704
- added correct force expressions for approximate chain · 9239688b
  cdt1802 authored Dec 30, 2019
  
  9239688b
Dec 23, 2019
- added harmonic bond and angle to commit · ed1d6330
  cdt1802 authored Dec 23, 2019
  
  ed1d6330
- added harmonic bond and angle to commit · 30993602
  cdt1802 authored Dec 23, 2019
  
  30993602
- fixed bug with empty neighbor lists · e34234d0
  cdt1802 authored Dec 23, 2019
  
  e34234d0
Dec 22, 2019
- added forces on CNT chain · 200b539d
  cdt1802 authored Dec 22, 2019
  
  200b539d
Dec 21, 2019
- initial commit · 5268ceaf
  cdt1802 authored Dec 21, 2019
  
  5268ceaf
Dec 20, 2019
- cleaned up indents · 3631a50b
  cdt1802 authored Dec 20, 2019
  
  3631a50b
Dec 03, 2019
- Delete pair_mesocnt_old.h · 1172f7bd
  phankl authored Dec 03, 2019
  1172f7bd
- Delete pair_mesocnt_old.cpp · 6da8a4ca
  phankl authored Dec 03, 2019
  
  6da8a4ca
- made local neighbor list, updated when regular list is updated leading to speed-up · 93eb518f
  cdt1802 authored Dec 02, 2019
  
  93eb518f
Dec 02, 2019
- outsourced parts of compute into separate functions · f801fbac
  cdt1802 authored Dec 02, 2019
  
  f801fbac
- removed numerical differentiation · 0e3c816d
  cdt1802 authored Dec 02, 2019
  
  0e3c816d
Nov 25, 2019
- fixed smooth cutoff, added numerical differentiation as comparison · dae321f8
  cdt1802 authored Nov 25, 2019
  
  dae321f8
Nov 23, 2019
- integrated energies into force functions · 32514ece
  cdt1802 authored Nov 22, 2019
  
  32514ece
- finished all functions, still buggy · 0df520a0
  cdt1802 authored Nov 22, 2019
  
  0df520a0
Nov 22, 2019
- added force functions · 0f809c63
  cdt1802 authored Nov 22, 2019
  
  0f809c63

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Commits · 902d772b85667368a21bb3837e887642afc7f3ea