Commits · 88f89c8f14a416619cabe0461bc622ea9ae485c1 · 郑智淋 / lammps · GitLab

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Aug 09, 2020
- 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
Aug 08, 2020
- Merge pull request #2282 from akohlmey/more-unit-tests · 2775b937
  Axel Kohlmeyer authored Aug 07, 2020
  2775b937
- tweak epsilon · 54b93316
  Axel Kohlmeyer authored Aug 07, 2020
  
  54b93316
- set molecule ids for testing interlayer potentials · 7aae5ba5
  Axel Kohlmeyer authored Aug 07, 2020
  
  7aae5ba5
- avoid sqrt computation on cutoffs. make single functions consistent with compute · 17b74762
  Axel Kohlmeyer authored Aug 07, 2020
  
  17b74762
- add test for lj/smooth/linear and gaus/cut · 9f469623
  Axel Kohlmeyer authored Aug 07, 2020
  
  9f469623
- add tests for pair style coul/streitz · e169a5c7
  Axel Kohlmeyer authored Aug 07, 2020
  
  e169a5c7
- use open_potential in pair style coul/streitz · a17633bd
  Axel Kohlmeyer authored Aug 07, 2020
  
  a17633bd
- add tests for coul/shield, coul/slater/cut and coul/slater/long · c5cd1081
  Axel Kohlmeyer authored Aug 07, 2020
  
  c5cd1081
- fix restart bug in pair style coul/shield · 2ffa7430
  Axel Kohlmeyer authored Aug 07, 2020
  
  2ffa7430
- add test for pair style coul/diel · 7d26fbc6
  Axel Kohlmeyer authored Aug 07, 2020
  
  7d26fbc6
- fix bug in reading binary restarts for pair style coul/diel · e217635e
  Axel Kohlmeyer authored Aug 07, 2020
  
  e217635e
- add test for pair style edip/multi · 0537cc72
  Axel Kohlmeyer authored Aug 07, 2020
  
  0537cc72
- add test for pair style edip · ec0c3d60
  Axel Kohlmeyer authored Aug 07, 2020
  
  ec0c3d60
- fix indexing bug in pair style edip/omp · 4542a39f
  Axel Kohlmeyer authored Aug 07, 2020
  
  4542a39f
- add test for pair style meam/sw/spline · 8e0dccee
  Axel Kohlmeyer authored Aug 07, 2020
  
  8e0dccee
- add test for pair style meam/spline · 51decfcf
  Axel Kohlmeyer authored Aug 07, 2020
  
  51decfcf
- atom type to element mapping is not done correctly. for now require exactly... · 04cc5df2
  Axel Kohlmeyer authored Aug 07, 2020
  04cc5df2
- add test for pair style yukawa/colloid · 1c33bff5
  Axel Kohlmeyer authored Aug 07, 2020
  
  1c33bff5
- update colloid test template so it can handle different atom styles · efa8b348
  Axel Kohlmeyer authored Aug 07, 2020
  
  efa8b348
Aug 07, 2020
- add triclinic support to ewald/omp · 15e969ca
  Axel Kohlmeyer authored Aug 07, 2020
  
  15e969ca
- make space style msm an explicit dependency · 094f52c3
  Axel Kohlmeyer authored Aug 07, 2020
  
  094f52c3
- add tests for pair styles from USER-SDK · 7d9f6b0d
  Axel Kohlmeyer authored Aug 07, 2020
  
  7d9f6b0d
- add support enforce writing a data file with pair ij as required by sdk styles · a42365bf
  Axel Kohlmeyer authored Aug 07, 2020
  
  a42365bf
- make single function consistent with compute · 1d539ea7
  Axel Kohlmeyer authored Aug 07, 2020
  
  1d539ea7
- add tests for meam/c · c6d5715e
  Axel Kohlmeyer authored Aug 06, 2020
  
  c6d5715e
- Merge pull request #2279 from akohlmey/collected-small-changes · aa393f35
  Axel Kohlmeyer authored Aug 06, 2020
  aa393f35
- test pppm with triclinic cell · 522a7669
  Axel Kohlmeyer authored Aug 06, 2020
  
  522a7669
- update (some) kspace tests to run faster · b9141939
  Axel Kohlmeyer authored Aug 06, 2020
  
  b9141939
- add test for pair style python · cd310060
  Axel Kohlmeyer authored Aug 06, 2020
  
  cd310060
- add test for pair style tip4p/cut · ec0b3ae8
  Axel Kohlmeyer authored Aug 06, 2020
  
  ec0b3ae8

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