Commits · 64b684eec31664788f520717c16e95e996c64c16 · 郑智淋 / lammps · GitLab

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May 31, 2020
- 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
- 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
- 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
- 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 #2114 from akohlmey/more-unittest-changes · d173ea4a
  Axel Kohlmeyer authored May 29, 2020
  d173ea4a
May 29, 2020
- Merge pull request #2116 from jdevemy/master · c34501c1
  Axel Kohlmeyer authored May 29, 2020
  c34501c1
- Test to avoid bad delete and Seg Fault · 19840921
  Julien Devemy authored May 29, 2020
  
  19840921
- small tweaks and documentation update to coverage cleaning targets · 2a4bd9ef
  Axel Kohlmeyer authored May 29, 2020
  
  2a4bd9ef
- mention reset_coverage data · 7bcf50b1
  Axel Kohlmeyer authored May 29, 2020
  
  7bcf50b1
- add some explanations and figures for code coverage · c2ab177c
  Axel Kohlmeyer authored May 28, 2020
  
  c2ab177c
- add custom target to remove/reset collected coverage data · 30020594
  Axel Kohlmeyer authored May 29, 2020
  
  30020594
- Move coverage html into folder · 0c503ab1
  Richard Berger authored May 20, 2020
  
  0c503ab1
- simplify parsing of equilibrium data · 99c0c1ac
  Axel Kohlmeyer authored May 29, 2020
  
  99c0c1ac
- remove debug code · 7d62fd51
  Axel Kohlmeyer authored May 29, 2020
  
  7d62fd51
- simplify reading key/value pairs from string · 797ba373
  Axel Kohlmeyer authored May 28, 2020
  
  797ba373
- add single test to angle_style, add support for equilibrium data · 08ee1cb4
  Axel Kohlmeyer authored May 28, 2020
  
  08ee1cb4
- add support for writing/reading equilibrium bond/angle data · 47e4da49
  Axel Kohlmeyer authored May 28, 2020
  
  47e4da49
- synchronize flow of control and formatting between pair_style, bond_style and angle_style · 6ed41033
  Axel Kohlmeyer authored May 28, 2020
  
  6ed41033
- add tests for pair style polymorphic · 9fc6abb2
  Axel Kohlmeyer authored May 28, 2020
  
  9fc6abb2
May 28, 2020
- tweak epsilon for gcc 10 · d3e160f3
  Axel Kohlmeyer authored May 28, 2020
  
  d3e160f3
- increase code coverage for pair_eam_cd.cpp · 51c632ac
  Axel Kohlmeyer authored May 28, 2020
  
  51c632ac
- functions theta(), theta_mod(), and cutoff() are never used in pair style bop · 245f949e
  Axel Kohlmeyer authored May 27, 2020
  
  245f949e
- tweak pair style bop unit tests to increase code coverage · e0ee0986
  Axel Kohlmeyer authored May 27, 2020
  
  e0ee0986
- Merge pull request #2108 from akohlmey/more-pair-style-tests · 315463e6
  Axel Kohlmeyer authored May 27, 2020
  315463e6
- Merge pull request #2111 from akohlmey/collected-small-changes · 69b86351
  Axel Kohlmeyer authored May 27, 2020
  69b86351
- Merge pull request #2110 from yafshar/kim · c47cbe5f
  Axel Kohlmeyer authored May 27, 2020
  c47cbe5f

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