Commits · 5193ee7035f82d74104f805562e7bdf7ca9a49d4 · 郑智淋 / lammps · GitLab

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Jun 02, 2020
- Merge pull request #2106 from jrgissing/bond/react-molecule-fragment-support · 5193ee70
  Axel Kohlmeyer authored Jun 01, 2020
  5193ee70
Jun 01, 2020
- Merge pull request #2119 from akohlmey/more-test-files · 1ca236da
  Axel Kohlmeyer authored Jun 01, 2020
  1ca236da
- Merge branch 'master' into bond/react-molecule-fragment-support · b8182613
  Axel Kohlmeyer authored May 31, 2020
  
  b8182613
- rephrase to use more common term · 09ce0d11
  Axel Kohlmeyer authored May 31, 2020
  
  09ce0d11
- Merge pull request #2103 from lammps/add-fmt-lib · e449cdf9
  Axel Kohlmeyer authored May 31, 2020
  e449cdf9
May 31, 2020
- remove unneeded justification marker · 7ab55a86
  Axel Kohlmeyer authored May 31, 2020
  
  7ab55a86
- add a bunch of tests for utils::strmatch() · 88cedc27
  Axel Kohlmeyer authored May 31, 2020
  
  88cedc27
- expand tests for valid and invalid numbers · 4a21ad7b
  Axel Kohlmeyer authored May 31, 2020
  
  4a21ad7b
- sync with header · f5be01e4
  Axel Kohlmeyer authored May 31, 2020
  
  f5be01e4
- add extra parenthesis to indicate that assignment is intentional in logical expression · 89bffb2e
  Axel Kohlmeyer authored May 31, 2020
  
  89bffb2e
- silence compiler warnings: const has no effect on return type · 4f169e99
  Axel Kohlmeyer authored May 31, 2020
  
  4f169e99
- Merge branch 'master' into add-fmt-lib · ee907966
  Axel Kohlmeyer authored May 31, 2020
  ee907966
- add tests for a bunch of coulomb only pair styles · 7ebad527
  Axel Kohlmeyer authored May 31, 2020
  
  7ebad527
- correct forces in single function and simplify a little · 633b66d4
  Axel Kohlmeyer authored May 31, 2020
  
  633b66d4
- cannot compare Pair::compute() vs. Pair::single for styles with coul/dsf or... · 661b0ee8
  Axel Kohlmeyer authored May 31, 2020
  661b0ee8
- add tests for a whole bunch of CHARMM pair styles · 64b684ee
  Axel Kohlmeyer authored May 31, 2020
  
  64b684ee
- correct force calculation in lj/charmm/coul/msm/omp · 1493ae5c
  Axel Kohlmeyer authored May 31, 2020
  
  1493ae5c
- fix bug in r-RESPA neighborlist setup for lj/charmmfsw/coul/long · a820b7d3
  Axel Kohlmeyer authored May 31, 2020
  
  a820b7d3
- fix factor 0.5 bug in lj/charmm/coul/charmm/implicit/omp · f7a0f667
  Axel Kohlmeyer authored May 31, 2020
  
  f7a0f667
- add endpoint gradients for two bond tables · eb60b049
  Axel Kohlmeyer authored May 30, 2020
  
  eb60b049
- output endpoint gradient for some angle tabulations · 91272e76
  Axel Kohlmeyer authored May 30, 2020
  
  91272e76
- Merge pull request #2113 from rbberger/tokenizer · bb8f6e94
  Axel Kohlmeyer authored May 30, 2020
  bb8f6e94
- add a whole bunch of angle style tests · 0f6e9630
  Axel Kohlmeyer authored May 30, 2020
  
  0f6e9630
- use a smaller bond table · 69ba5ea9
  Axel Kohlmeyer authored May 30, 2020
  
  69ba5ea9
- Merge pull request #2105 from ndtrung81/rigid-nve-norot · 814082a2
  Axel Kohlmeyer authored May 30, 2020
  814082a2
- fix missing factor of 2 bug in single function · f33584cf
  Axel Kohlmeyer authored May 30, 2020
  
  f33584cf
- remove dead code · f4431d05
  Axel Kohlmeyer authored May 30, 2020
  
  f4431d05
- update bond/angle yaml files for changed equilibrium keyword syntax · bd4d4bc0
  Axel Kohlmeyer authored May 30, 2020
  
  bd4d4bc0
- change format for equilibrium values and update writer and reader code, so it... · 1042e164
  Axel Kohlmeyer authored May 30, 2020
  1042e164
- correct bond table coefficients to find the table file · 07163a71
  Axel Kohlmeyer authored May 30, 2020
  
  07163a71
May 30, 2020
- add tests for most bond styles except FENE type bonds · e32409d3
  Axel Kohlmeyer authored May 30, 2020
  
  e32409d3
- reduce displacements in single test for pair styles · 1452e6df
  Axel Kohlmeyer authored May 30, 2020
  
  1452e6df
- fix bug in bond style gromos/omp · 4c0ce402
  Axel Kohlmeyer authored May 30, 2020
  
  4c0ce402
- Checked for zero inertia moments in a simpler way, similar to what is done in mq_to_omega() · fac89758
  ndtrung authored May 30, 2020
  
  fac89758
- Fix pair_comb3 · 2b960d94
  Richard Berger authored May 30, 2020
  
  2b960d94
- add a few more test inputs · 1ec179e8
  Axel Kohlmeyer authored May 29, 2020
  
  1ec179e8
- fix multiple bugs in pair style tester for Pair::single() · 43171052
  Axel Kohlmeyer authored May 29, 2020
  
  43171052
- Merge pull request #2118 from akohlmey/pair-hybrid-better-check · 8409e9d2
  Axel Kohlmeyer authored May 29, 2020
  8409e9d2
- implement better pair style name detection in pair style hybrid arguments · 549ffda4
  Axel Kohlmeyer authored May 29, 2020
  
  549ffda4
- Fix segfault when running with MPI · 40cf106b
  Richard Berger authored May 29, 2020
  
  40cf106b

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