Commits · 1df59c4b95c39bd745d7bb5271bfb2df17b8ddf5 · 郑智淋 / lammps · GitLab

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Jul 06, 2020
- change lammps2pdb.pl to only ignore the first line of a data file. whitespace fixes · 1df59c4b
  Axel Kohlmeyer authored Jul 05, 2020
  
  1df59c4b
- use fmtlib and utils::logmesg() in fix msst · 134a2e8d
  Axel Kohlmeyer authored Jul 05, 2020
  
  134a2e8d
- use fmtlib consistently when writing data files · a0157f80
  Axel Kohlmeyer authored Jul 05, 2020
  
  a0157f80
- have compute property/atom output shape parameters as diameters not radii... · 443cc444
  Axel Kohlmeyer authored Jul 05, 2020
  443cc444
- add test for units command · e2a07acb
  Axel Kohlmeyer authored Jul 05, 2020
  
  e2a07acb
- simplify tests for failures with a varyadic macro · ca24cd50
  Axel Kohlmeyer authored Jul 05, 2020
  
  ca24cd50
Jul 04, 2020
- reduce screen output precision · cfaa3be8
  Axel Kohlmeyer authored Jul 04, 2020
  
  cfaa3be8
- more application of fmtlib and utils::logmesg() · 6f8b8c2f
  Axel Kohlmeyer authored Jul 04, 2020
  
  6f8b8c2f
- change misleading source code formatting · 9de3077b
  Axel Kohlmeyer authored Jul 04, 2020
  
  9de3077b
- must not pass NULL pointer now that we use const std::string references · de815ed6
  Axel Kohlmeyer authored Jul 04, 2020
  
  de815ed6
- update style · fac3c70d
  Axel Kohlmeyer authored Jul 04, 2020
  
  fac3c70d
- flag error when trying to compute an average of an empty vector · c37b5e50
  Axel Kohlmeyer authored Jul 03, 2020
  
  c37b5e50
- compute gyration/shape/chunk did not update the number of local array rows · 53415592
  Axel Kohlmeyer authored Jul 03, 2020
  
  53415592
Jul 03, 2020
- remove hard dependency and configure spelling extension only if it can load enchant properly · 1815ab61
  Axel Kohlmeyer authored Jul 03, 2020
  
  1815ab61
- address logic error with check for KOKKOS version of hybrid styles · 735f9ad5
  Axel Kohlmeyer authored Jul 03, 2020
  
  735f9ad5
- enlarge buffer for guessed file name · 2c64809c
  Axel Kohlmeyer authored Jul 02, 2020
  
  2c64809c
- use consistently the name of the (unaccelerated) pair style in the potential... · 7e16a17f
  Axel Kohlmeyer authored Jul 02, 2020
  7e16a17f
- add tests for supported and unsupported unit conversion when opening potentials · 0b298c71
  Axel Kohlmeyer authored Jul 02, 2020
  
  0b298c71
- tweak test name · d331e75a
  Axel Kohlmeyer authored Jul 02, 2020
  
  d331e75a
- use doubles to avoid multiple integer overflows in slope() function · 307f5461
  Axel Kohlmeyer authored Jul 02, 2020
  
  307f5461
- update/add error message for using hybrid pair styles with KOKKOS · f598ae7e
  Axel Kohlmeyer authored Jul 02, 2020
  
  f598ae7e
- add unit tests for some file operations · 3a014a54
  Axel Kohlmeyer authored Jul 02, 2020
  
  3a014a54
- fix typo · 4660c043
  Axel Kohlmeyer authored Jul 02, 2020
  
  4660c043
Jul 02, 2020
- add a few more tests · a524eaf4
  Axel Kohlmeyer authored Jul 02, 2020
  
  a524eaf4
- enable exceptions by default when testing is enabled, so we can test for failures · 8929ba42
  Axel Kohlmeyer authored Jul 02, 2020
  
  8929ba42
- expose guesspath function and add unit test · c3fe0e77
  Axel Kohlmeyer authored Jul 02, 2020
  
  c3fe0e77
- add false positive · 84ee52a6
  Axel Kohlmeyer authored Jul 01, 2020
  
  84ee52a6
- add minimal doc page for compute smd/ulsph/effm · 70d3d569
  Axel Kohlmeyer authored Jul 01, 2020
  
  70d3d569
- remove specific dump styles from overview page · ed568782
  Axel Kohlmeyer authored Jul 01, 2020
  
  ed568782
Jul 01, 2020
- force environment variable · c7a31aea
  Axel Kohlmeyer authored Jul 01, 2020
  
  c7a31aea
- silence compiler warnings · 8d12581f
  Axel Kohlmeyer authored Jul 01, 2020
  
  8d12581f
- Merge pull request #2203 from akohlmey/collected-small-changes · 558d2eb8
  Axel Kohlmeyer authored Jul 01, 2020
  558d2eb8
- silence compiler warnings · 0a9dd812
  Axel Kohlmeyer authored Jul 01, 2020
  
  0a9dd812
- revive (some) dead code and add missing force computation/addition · 0363fe9b
  Axel Kohlmeyer authored Jul 01, 2020
  
  0363fe9b
- add missing lines for atom_vec comm bugfix · 971ca4fe
  Axel Kohlmeyer authored Jun 30, 2020
  
  971ca4fe
- still more dead code · 503a1f22
  Axel Kohlmeyer authored Jun 30, 2020
  
  503a1f22
- remove more dead code · 8fd46095
  Axel Kohlmeyer authored Jun 30, 2020
  
  8fd46095
- bugfix for hybrid atom styles from @sjplimp fixing bug reported by @ohenrich · 92794315
  Axel Kohlmeyer authored Jun 30, 2020
  
  92794315
- dead code removal · 4492d616
  Axel Kohlmeyer authored Jun 30, 2020
  
  4492d616
- reduce compiler warnings about unused parameters · 778d431d
  Axel Kohlmeyer authored Jun 30, 2020
  
  778d431d

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