Commits · 7ff5a7fccd072e274fb798bed9b489fe5cf8461f · 郑智淋 / lammps · GitLab

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Aug 11, 2020
- fix bugs with single and r-RESPA · 7ff5a7fc
  Axel Kohlmeyer authored Aug 11, 2020
  
  7ff5a7fc
- simplify · f77b8018
  Axel Kohlmeyer authored Aug 11, 2020
  
  f77b8018
- update tests for r-RESPA testing of fixes · b9ce53e0
  Axel Kohlmeyer authored Aug 10, 2020
  
  b9ce53e0
- update for handling r-RESPA properly · 70f37d66
  Axel Kohlmeyer authored Aug 10, 2020
  
  70f37d66
- must skip DeathTests if no data file loaded · 3993f539
  Axel Kohlmeyer authored Aug 10, 2020
  
  3993f539
- fix r-RESPA bug in storing global total force data · 67af8c00
  Axel Kohlmeyer authored Aug 10, 2020
  
  67af8c00
Aug 10, 2020
- enable testing with r-RESPA for real · b92eda8a
  Axel Kohlmeyer authored Aug 09, 2020
  
  b92eda8a
- add test for berendsen barostat · c3903efb
  Axel Kohlmeyer authored Aug 09, 2020
  
  c3903efb
- add support for testing virial contributions from fixes (as an option) · 4b7356f5
  Axel Kohlmeyer authored Aug 09, 2020
  
  4b7356f5
- document restart capability of fix temp/csld and fix temp/csvr · f1da1ed1
  Axel Kohlmeyer authored Aug 09, 2020
  
  f1da1ed1
- one more test variant for fix setforce · e51bec10
  Axel Kohlmeyer authored Aug 09, 2020
  
  e51bec10
- always call MPI_Finalize() before exiting tester program · 4708cd7e
  Axel Kohlmeyer authored Aug 09, 2020
  
  4708cd7e
- cleanup and bugfix · b223ca14
  Axel Kohlmeyer authored Aug 09, 2020
  
  b223ca14
- make certain that internal data in RanMars is initialized to avoid false positive with valgrind · 2fcd7b79
  Axel Kohlmeyer authored Aug 09, 2020
  
  2fcd7b79
- add tests for fix/csvr and fix/csld · f1da2b2f
  Axel Kohlmeyer authored Aug 09, 2020
  
  f1da2b2f
- added restart capability to fix temp/csld and fix temp/csvr · bbcae3b2
  Axel Kohlmeyer authored Aug 09, 2020
  
  bbcae3b2
- added restart capability to RanMars · 383bb7f9
  Axel Kohlmeyer authored Aug 09, 2020
  
  383bb7f9
- remove dead code · 897ae681
  Axel Kohlmeyer authored Aug 09, 2020
  
  897ae681
- simplify · 548e1086
  Axel Kohlmeyer authored Aug 09, 2020
  
  548e1086
- add tests for fix rattle · 6e9bf870
  Axel Kohlmeyer authored Aug 09, 2020
  
  6e9bf870
- print warning only on MPI rank 0 · d8cd12b2
  Axel Kohlmeyer authored Aug 09, 2020
  
  d8cd12b2
Aug 09, 2020
- update documentation for unit testing to include timestepping fix tests · 3ebd1940
  Axel Kohlmeyer authored Aug 09, 2020
  
  3ebd1940
- add tests for fix shake · cabb1660
  Axel Kohlmeyer authored Aug 09, 2020
  
  cabb1660
- add fix setforce test with variables · a4eea29d
  Axel Kohlmeyer authored Aug 09, 2020
  
  a4eea29d
- add example for wall fix · a6cc7752
  Axel Kohlmeyer authored Aug 09, 2020
  
  a6cc7752
- no need to list all dependencies. if atom style full is available, the rest is, too. · 19892794
  Axel Kohlmeyer authored Aug 09, 2020
  
  19892794
- increase code coverage · 20537761
  Axel Kohlmeyer authored Aug 09, 2020
  
  20537761
- make plain and omp test consistent · d7c1162e
  Axel Kohlmeyer authored Aug 09, 2020
  
  d7c1162e
- now also test for global scalars and vectors and t_target for thermostats · a27a03bc
  Axel Kohlmeyer authored Aug 09, 2020
  
  a27a03bc
- set variable for checking thermostat target temperature · b1e9b6d3
  Axel Kohlmeyer authored Aug 09, 2020
  
  b1e9b6d3
- correctly read entire vector · 88f89c8f
  Axel Kohlmeyer authored Aug 09, 2020
  
  88f89c8f
- store cumulative energy change in restart file · 62a501eb
  Axel Kohlmeyer authored Aug 09, 2020
  
  62a501eb
- add function to query whether ErrorStats class has data · e94d1c55
  Axel Kohlmeyer authored Aug 09, 2020
  
  e94d1c55
- add support for storing a global scalar and global vector · 2edad432
  Axel Kohlmeyer authored Aug 09, 2020
  
  2edad432
- some more fix tests · 4b5bc8f6
  Axel Kohlmeyer authored Aug 08, 2020
  
  4b5bc8f6
- also check fix styles. properly detect upper case. · 6276e725
  Axel Kohlmeyer authored Aug 08, 2020
  
  6276e725
- add a first set of tests for timestepping fixes · 511944d9
  Axel Kohlmeyer authored Aug 08, 2020
  
  511944d9
- add tester tool for timestep related fixes: integrators, thermostats, force... · faac18ff
  Axel Kohlmeyer authored Aug 08, 2020
  faac18ff
- reorder folders, so that the fast tests are run first · 0ce43efc
  Axel Kohlmeyer authored Aug 08, 2020
  
  0ce43efc
- update format · f69dd734
  Axel Kohlmeyer authored Aug 08, 2020
  
  f69dd734

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