Merge pull request #490 from EmileMaras/NEB-Change
added several features to the NEB
Description
Description
Details
Details
- Committed
GitHub <noreply@github.com> Jun 15 2017, 16:23 - Pushed
junge Oct 19 2017, 09:53 - Parents
- rLAMMPS06c8e95774cc: corrected the fix_neb documentation
rLAMMPS286d4f2743f8: Merge pull request #506 from lammps/snap - Branches
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Merged Changes
Merged Changes
| Commit | Author | Details | Committed | |||
|---|---|---|---|---|---|---|
| 06c8e95774cc | Emile Maras | corrected the fix_neb documentation | Jun 6 2017 | |||
| e03cc994673e | Emile Maras | made the command options more lammps standard style | Jun 2 2017 | |||
| c904cfb8bc5f | Emile Maras | removed a bug in fix_neb.cpp which prevented the freeend to work properly, plus… | May 29 2017 | |||
| 32c87f313180 | Emile Maras | removed a bug in fix_neb.cpp which prevented the freeend to work properly, plus… | May 29 2017 | |||
| 4002dce63984 | Axel Kohlmeyer | restore explicit NAN constants in output | May 23 2017 | |||
| c801cdd81fe0 | Axel Kohlmeyer | some more formatting cleanup in fix neb | May 23 2017 | |||
| 9008a3119009 | Axel Kohlmeyer | more formatting cleanup | May 23 2017 | |||
| 62601678cdde | Axel Kohlmeyer | when growing arrays with reallocate, always check against atom->nmax and not… | May 22 2017 | |||
| 081910adbc41 | Axel Kohlmeyer | do not try to free null communicators | May 22 2017 | |||
| f73fd0625d53 | Axel Kohlmeyer | rename nall class member to numall to avoid confusion with the common… | May 22 2017 | |||
| 7185db98b4c7 | Axel Kohlmeyer | NEBLongRange was incorrectly set to false by default. revert to true. | May 22 2017 | |||
| 3fd91a239ff0 | Axel Kohlmeyer | avoid use '&&' and '||' instead of 'and' and 'or' for consistency | May 22 2017 | |||
| 8bc829c7f19e | Axel Kohlmeyer | change example inputs to be backward compatible | May 22 2017 | |||
| 546aed7ccde8 | Axel Kohlmeyer | plug some memory leaks | May 19 2017 | |||
| 6ef79d371541 | Axel Kohlmeyer | silence several compiler warnings | May 19 2017 | |||
| c2bf3269acf4 | Axel Kohlmeyer | formatting cleanup. combine 8 MPI_Allreduce() calls into 1 | May 19 2017 | |||
| aca16745e4cc | Axel Kohlmeyer | restore spelling fix and semantic fix from upstream | May 19 2017 | |||
| a5110d81ea61 | Axel Kohlmeyer | correct a bunch of documentation formatting issues for updated neb and fix neb… | May 19 2017 | |||
| d4ee03c778df | Emile Maras | changed doc links | May 18 2017 | |||
| 069f3e746b46 | Emile Maras | small formating changes | May 18 2017 | |||
| 8daba0115142 | Emile Maras | some small formating change but does not work anymore | May 18 2017 | |||
| 640edbc1d40e | Emile Maras | added several features to the NEB | May 18 2017 |