Commits · a9f8b17cbdabd274f9615a2ca7bef8dfe08d2845 · multiscale / lammps

Jan 30, 2019
- compute entropy/atom - Use NL with ghost atoms only with avg yes · 136e247c
  PabloPiaggi authored 6 years ago
  
  136e247c
Jan 24, 2019
- make naming of extract-able parameters consistent across similar pair styles (a/b/cparm -> a/b/c) · e83600ee
  Axel Kohlmeyer authored 6 years ago
  
  e83600ee
Jan 23, 2019

bond/react:reaction_constraints · 7a10ac20

jrgissing authored 6 years ago

introduce a distance constraint between any two reaction-site atoms, in order for reaction to occur

7a10ac20

Jan 18, 2019

bond/react: strict reaction limit · 94dc5e11

jrgissing authored 6 years ago

also, fixes a bug in the 'serial' build introduced in #1099, wherein no reactions could occur in some cases

94dc5e11

Jan 15, 2019
- Fix mistake in virial calculation for improper_fourier and improper_umbrella · 6702f65f
  Steven Vandenbrande authored 6 years ago
  
  6702f65f
Jan 13, 2019
- bond/react:limit reaction occurrences · b0af54ac
  jrgissing authored 6 years ago
  
  b0af54ac
Jan 10, 2019
- fix memory leak in fix bond/react · 15b47569
  Axel Kohlmeyer authored 6 years ago
  
  15b47569
- fix 2 bugs in fix bond/react · 4155b884
  Axel Kohlmeyer authored 6 years ago
  
  - correct logic when deleting internal fix - remove line attempting to dele a callback to Atom(), that was never added
  4155b884
- bond_react:correctly delete internally-created fixes · 8387b295
  jrgissing authored 6 years ago
  
  8387b295
Jan 07, 2019
- rename sources for pair style lebedeva to be consistent with style name · 98e0d6ea
  Axel Kohlmeyer authored 6 years ago
  
  98e0d6ea
- bond/react: check template for topology overflow · 9ae84bc3
  jrgissing authored 6 years ago
  
  9ae84bc3
Jan 03, 2019
- rename pair style lebedeva to lebedeva/z to be consistent with kolmolgorov/crespi/z · 7323179d
  Axel Kohlmeyer authored 6 years ago
  
  7323179d
Dec 29, 2018
- consistent formatting: replace "if( XXX )" with "if (XXX)" · f25bfd59
  Axel Kohlmeyer authored 6 years ago
  
  f25bfd59
- correct typo (missing increment operator) in fix bond/react · 6e866f82
  Axel Kohlmeyer authored 6 years ago
  
  6e866f82
- consistent formatting: adjust cases of "dangling else", add curly braces · 991ca25d
  Axel Kohlmeyer authored 6 years ago
  
  991ca25d
Dec 07, 2018
- bond/react doc tweaks 2 · afaaf442
  jrgissing authored 6 years ago
  
  afaaf442
Dec 02, 2018
- remove trailing blanks · 1c795a6b
  Axel Kohlmeyer authored 6 years ago
  
  1c795a6b
Dec 01, 2018
- check for illegally deleted atoms · d1440425
  jrgissing authored 6 years ago
  
  d1440425
- bond/react: delete atoms · 53e66dcd
  jrgissing authored 6 years ago
  
  allows deleting of a user-specified set of atoms, based on topology
  53e66dcd
Nov 30, 2018
- make compute stress/mop and stress/mop/profile compatible with per-atom masses · dd84b5c9
  Axel Kohlmeyer authored 6 years ago
  
  dd84b5c9
Nov 28, 2018
- capitalization of pre-processor inclusion guard · 0d9e3779
  Axel Kohlmeyer authored 6 years ago
  
  0d9e3779
- Corrected Another attempt to add Lebedeva potential · 1616886c
  Zbigniew Koziol authored 6 years ago
  
  1616886c
- Another attempt to add Lebedeva potential · 2d0d0809
  Zbigniew Koziol authored 6 years ago
  
  2d0d0809
Nov 24, 2018
- replace dos/windows-style CR-LF line endings with unix style LF-only · 179e84f2
  Axel Kohlmeyer authored 6 years ago
  
  179e84f2
Nov 22, 2018
- correct some incorrect writedata and single_enable settings · b76c7ddc
  Axel Kohlmeyer authored 6 years ago
  
  b76c7ddc
Nov 19, 2018
- port documentation spelling fixes to comments or strings in source code. · b34dac41
  Axel Kohlmeyer authored 6 years ago
  
  b34dac41
Nov 15, 2018
- fix some minor bugs write data file writing and remove dead code and silence compiler warnings · 6e225d90
  Axel Kohlmeyer authored 6 years ago
  
  6e225d90
- remove dead code and silence compiler warnings · 1fc3b461
  Axel Kohlmeyer authored 6 years ago
  
  1fc3b461
Nov 07, 2018
- bond/react: allow custom update of charges near template edges · 84fcf01b
  jrgissing authored 6 years ago
  
  also, fixes a bug introduced in PR #1189, when not using stabilization
  84fcf01b
Nov 05, 2018
- broke smooth restarts at some point. fixed · 6d1ea2d0
  jrgissing authored 6 years ago
  
  6d1ea2d0
Nov 03, 2018
- bond/react: convert group-ID to group-ID-prefix · f7aa01d7
  jrgissing authored 6 years ago
  
  enables consistent syntax when using custom groups
  f7aa01d7
Nov 01, 2018
- additional molecule templates sanity-check · 0c7c344e
  jrgissing authored 6 years ago
  
  thanks to Sagar Patil for report
  0c7c344e
- bond/react: custom group with stabilization option · 5821a5ec
  jrgissing authored 6 years ago
  
  5821a5ec
Oct 31, 2018
- add option to update all atoms' atomic charges · 3faecc4d
  jrgissing authored 6 years ago
  
  option to update all atomic charges, even when edge atoms are defined
  3faecc4d
Oct 10, 2018
- Fix compile error with copysign function · a1266a1a
  Stan Moore authored 6 years ago
  
  a1266a1a
Oct 02, 2018
- reduce compiler warnings and some more whitespace adjustments · a5497527
  Axel Kohlmeyer authored 6 years ago
  
  a5497527
- convert more system headers to c++ style · 590ab166
  Axel Kohlmeyer authored 6 years ago
  
  590ab166
- Apply uniform LAMMPS formatting · 08b135ce
  ckadding authored 6 years ago
  
  08b135ce
- Use MathConst namespace · a6ba5508
  ckadding authored 6 years ago
  
  a6ba5508
- remove trailing whitespace · e3b80e73
  Axel Kohlmeyer authored 6 years ago
  
  e3b80e73