| .. |
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ASPHERE
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Merge pull request #489 from akohlmey/thread-safe-biasing
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2017-05-18 09:15:07 -06:00 |
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BODY
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correct the inner loop range for resetting cutoffs when redefining a pair style
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2017-05-16 00:26:18 -04:00 |
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CLASS2
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correct the inner loop range for resetting cutoffs when redefining a pair style
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2017-05-16 00:26:18 -04:00 |
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COLLOID
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correct the inner loop range for resetting cutoffs when redefining a pair style
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2017-05-16 00:26:18 -04:00 |
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COMPRESS
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propagate global package installation bugfix to explicit package scripts
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2017-04-07 15:29:56 -04:00 |
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CORESHELL
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add C++ format identifiers to .h files
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2017-06-20 16:18:34 -04:00 |
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DEPEND
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Fix more typos in src files
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2017-03-07 00:55:01 -05:00 |
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DIPOLE
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correct the inner loop range for resetting cutoffs when redefining a pair style
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2017-05-16 00:26:18 -04:00 |
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GPU
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add C++ format identifiers to .h files
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2017-06-20 16:18:34 -04:00 |
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GRANULAR
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Revert "avoid undesired negative forces for high particle velocities in granular models"
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2017-06-15 11:01:36 -04:00 |
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KIM
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propagate global package installation bugfix to explicit package scripts
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2017-04-07 15:29:56 -04:00 |
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KOKKOS
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Remove clean_copy function from pair_vashishta_kokkos
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2017-06-26 10:56:03 -06:00 |
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KSPACE
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Merge pull request #544 from akohlmey/tip4p-triclinic
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2017-07-03 12:24:18 -06:00 |
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MAKE
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USER-INTEL upgrade from M Brown
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2017-06-16 16:56:28 -06:00 |
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MANYBODY
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dead code removal
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2017-06-20 22:07:40 -04:00 |
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MC
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add C++ format identifiers to .h files
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2017-06-20 16:18:34 -04:00 |
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MEAM
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propagate global package installation bugfix to explicit package scripts
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2017-04-07 15:29:56 -04:00 |
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MISC
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correct the inner loop range for resetting cutoffs when redefining a pair style
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2017-05-16 00:26:18 -04:00 |
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MOLECULE
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print info messages when changing qqr2e constant in fully CHARMM compatible pair styles
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2017-06-22 18:41:44 -04:00 |
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MPIIO
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propagate global package installation bugfix to explicit package scripts
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2017-04-07 15:29:56 -04:00 |
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MSCG
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propagate global package installation bugfix to explicit package scripts
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2017-04-07 15:29:56 -04:00 |
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OPT
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remove dead code and reduce trivial compiler warnings (clang++)
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2017-03-27 14:28:50 -04:00 |
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PERI
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Initializing pointers in PERI, QEQ and REPLICA
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2016-11-07 19:58:27 +01:00 |
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POEMS
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propagate global package installation bugfix to explicit package scripts
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2017-04-07 15:29:56 -04:00 |
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PYTHON
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Fixes coverity issue CID 179426
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2017-05-22 17:36:16 -04:00 |
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QEQ
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bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
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2017-05-16 15:51:41 -06:00 |
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REAX
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add support for gzip compressed output to fix reax/bonds, reax/c/bonds and reax/c/species
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2017-05-10 11:19:18 -04:00 |
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REPLICA
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minor changes to NEB doc pages and examples
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2017-06-20 08:19:23 -06:00 |
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RIGID
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add C++ format identifiers to .h files
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2017-06-20 16:18:34 -04:00 |
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SHOCK
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whitespace cleanup
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2017-07-06 00:24:00 -04:00 |
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SNAP
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SNAP changes by Aidan
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2017-05-30 10:21:07 -06:00 |
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SRD
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Fix typos in src files
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2017-03-05 21:03:40 -05:00 |
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STUBS
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add support for MPI_Request_free() to MPI STUBS library
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2017-03-17 11:40:09 -04:00 |
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USER-ATC
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propagate global package installation bugfix to explicit package scripts
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2017-04-07 15:29:56 -04:00 |
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USER-AWPMD
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correct the inner loop range for resetting cutoffs when redefining a pair style
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2017-05-16 00:26:18 -04:00 |
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USER-CGDNA
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add C++ format identifiers to .h files
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2017-06-20 16:18:34 -04:00 |
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USER-CGSDK
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correct the inner loop range for resetting cutoffs when redefining a pair style
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2017-05-16 00:26:18 -04:00 |
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USER-COLVARS
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propagate global package installation bugfix to explicit package scripts
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2017-04-07 15:29:56 -04:00 |
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USER-DIFFRACTION
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add C++ format identifiers to .h files
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2017-06-20 16:18:34 -04:00 |
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USER-DPD
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add C++ format identifiers to .h files
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2017-06-20 16:18:34 -04:00 |
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USER-DRUDE
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change ring communication API to no longer require a static variable pointing to 'this' of the caller
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2017-06-14 17:01:06 -04:00 |
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USER-EFF
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correct the inner loop range for resetting cutoffs when redefining a pair style
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2017-05-16 00:26:18 -04:00 |
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USER-FEP
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correct the inner loop range for resetting cutoffs when redefining a pair style
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2017-05-16 00:26:18 -04:00 |
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USER-H5MD
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propagate global package installation bugfix to explicit package scripts
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2017-04-07 15:29:56 -04:00 |
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USER-INTEL
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make USER-INTEL compilable again with gcc and without OpenMP active
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2017-07-03 11:33:08 -04:00 |
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USER-LB
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Fix more typos in src files
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2017-03-07 00:55:01 -05:00 |
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USER-MANIFOLD
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Replaced std::fabs with fabs.
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2017-06-28 09:48:00 -04:00 |
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USER-MEAMC
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remove some dead code and prune argument lists accordingly
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2017-07-01 18:16:36 -04:00 |
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USER-MGPT
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new SNAP potential for W
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2017-02-21 15:49:21 -07:00 |
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USER-MISC
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add C++ format identifiers to .h files
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2017-06-20 16:18:34 -04:00 |
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USER-MOLFILE
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update VMD molfile plugin headers and move them to lib/molfile (where they belong)
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2017-04-18 11:42:31 -04:00 |
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USER-NETCDF
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add C++ format identifiers to .h files
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2017-06-20 16:18:34 -04:00 |
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USER-OMP
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Merge pull request #524 from martok/package-meamc
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2017-07-03 12:30:01 -06:00 |
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USER-PHONON
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tweaked author syntax
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2016-11-22 08:15:13 -07:00 |
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USER-QMMM
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propagate global package installation bugfix to explicit package scripts
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2017-04-07 15:29:56 -04:00 |
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USER-QTB
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add C++ format identifiers to .h files
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2017-06-20 16:18:34 -04:00 |
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USER-QUIP
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add C++ format identifiers to .h files
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2017-06-20 16:18:34 -04:00 |
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USER-REAXC
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dead code removal
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2017-06-20 22:07:40 -04:00 |
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USER-SMD
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add C++ format identifiers to .h files
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2017-06-20 16:18:34 -04:00 |
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USER-SMTBQ
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add C++ format identifiers to .h files
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2017-06-20 16:18:34 -04:00 |
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USER-SPH
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add error location propagation to force->bounds() and force->boundsbig()
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2016-10-26 15:53:02 -04:00 |
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USER-TALLY
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fix uninitialized variable bug spotted by coverity scan
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2017-06-20 17:25:01 -04:00 |
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USER-VTK
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add C++ format identifiers to .h files
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2017-06-20 16:18:34 -04:00 |
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VORONOI
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propagate global package installation bugfix to explicit package scripts
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2017-04-07 15:29:56 -04:00 |
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.gitignore
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Merge branch 'master' into package-meamc
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2017-06-20 13:21:46 -04:00 |
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Depend.sh
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merge in the remainder of the USER-REAXC-OMP code. still a lot of work to do. compiles only with -fopenmp active
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2017-05-24 16:24:43 -04:00 |
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Install.sh
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address issue where uninstalling an empty package will erase all code in src
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2017-04-06 11:08:57 -04:00 |
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Make.py
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…
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Make.sh
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…
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Makefile
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Create package USER-MEAMC
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2017-06-11 11:29:23 +02:00 |
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Makefile.list
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remove pair_zhou from Makefile.list
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2017-03-18 20:48:49 -04:00 |
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Makefile.package.empty
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…
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Makefile.package.settings.empty
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…
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Package.sh
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…
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Purge.list
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alias pair style lj/sf to lj/smooth/linear and remove/update related files
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2017-06-06 17:26:06 -04:00 |
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accelerator_kokkos.h
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sync with SVN
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2016-11-08 08:57:51 -07:00 |
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accelerator_omp.h
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…
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angle.cpp
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Adding alloc flag to ev_setup
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2017-03-08 12:36:23 -07:00 |
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angle.h
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Adding alloc flag to ev_setup
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2017-03-08 12:36:23 -07:00 |
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angle_hybrid.cpp
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sync GHub with SVN
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2017-01-26 14:06:43 -07:00 |
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angle_hybrid.h
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…
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angle_zero.cpp
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add error location propagation to force->bounds() and force->boundsbig()
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2016-10-26 15:53:02 -04:00 |
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angle_zero.h
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…
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atom.cpp
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consistently check for all per-atom-type masses being set only when per-atom masses are not set
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2017-06-28 06:26:21 -04:00 |
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atom.h
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Fix typos in src files
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2017-03-05 21:03:40 -05:00 |
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atom_map.cpp
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…
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atom_masks.h
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…
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atom_vec.cpp
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…
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atom_vec.h
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changes to imbalance weight factors
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2016-10-05 10:33:39 -06:00 |
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atom_vec_atomic.cpp
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fix spring doc page update
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2017-01-17 09:02:56 -07:00 |
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atom_vec_atomic.h
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…
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atom_vec_body.cpp
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fix spring doc page update
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2017-01-17 09:02:56 -07:00 |
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atom_vec_body.h
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…
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atom_vec_charge.cpp
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fix spring doc page update
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2017-01-17 09:02:56 -07:00 |
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atom_vec_charge.h
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…
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atom_vec_ellipsoid.cpp
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fix spring doc page update
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2017-01-17 09:02:56 -07:00 |
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atom_vec_ellipsoid.h
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…
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atom_vec_hybrid.cpp
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Fix more typos in src files
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2017-03-07 00:55:01 -05:00 |
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atom_vec_hybrid.h
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…
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atom_vec_line.cpp
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fix spring doc page update
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2017-01-17 09:02:56 -07:00 |
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atom_vec_line.h
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…
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atom_vec_sphere.cpp
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fix spring doc page update
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2017-01-17 09:02:56 -07:00 |
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atom_vec_sphere.h
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…
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atom_vec_tri.cpp
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fix spring doc page update
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2017-01-17 09:02:56 -07:00 |
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atom_vec_tri.h
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Fix typos in src files
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2017-03-05 21:03:40 -05:00 |
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balance.cpp
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fix ave/chunk fixes, 2d disc option, fix_modify dynamic/dof
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2017-03-23 15:31:27 -06:00 |
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balance.h
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change to RCB cuts in load-balancing commands, also a new option for fix halt
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2017-03-10 15:55:07 -07:00 |
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body.cpp
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…
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body.h
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…
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bond.cpp
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Made fix adapt work with bond_harmonic.
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2017-04-04 12:35:26 -04:00 |
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bond.h
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Made fix adapt work with bond_harmonic.
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2017-04-04 12:35:26 -04:00 |
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bond_hybrid.cpp
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sync GHub with SVN
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2017-01-26 14:06:43 -07:00 |
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bond_hybrid.h
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…
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bond_zero.cpp
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add error location propagation to force->bounds() and force->boundsbig()
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2016-10-26 15:53:02 -04:00 |
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bond_zero.h
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…
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change_box.cpp
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add rigid body overlap warnings to change_box and delete_atoms
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2017-06-13 16:26:49 -04:00 |
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change_box.h
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…
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citeme.cpp
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…
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citeme.h
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Spelling fixes in source files
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2017-03-05 18:30:39 -05:00 |
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comm.cpp
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change ring communication API to no longer require a static variable pointing to 'this' of the caller
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2017-06-14 17:01:06 -04:00 |
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comm.h
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change ring communication API to no longer require a static variable pointing to 'this' of the caller
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2017-06-14 17:01:06 -04:00 |
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comm_brick.cpp
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fix spring doc page update
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2017-01-17 09:02:56 -07:00 |
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comm_brick.h
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…
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comm_tiled.cpp
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remove dead code and reduce trivial compiler warnings (clang++)
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2017-03-27 14:28:50 -04:00 |
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comm_tiled.h
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changes to imbalance weight factors
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2016-10-05 10:33:39 -06:00 |
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compute.cpp
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fix ave/chunk fixes, 2d disc option, fix_modify dynamic/dof
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2017-03-23 15:31:27 -06:00 |
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compute.h
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Merge pull request #510 from akohlmey/collected-small-changes
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2017-06-15 11:12:14 -06:00 |
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compute_angle.cpp
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…
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compute_angle.h
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Fix typos in src files
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2017-03-05 21:03:40 -05:00 |
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compute_angle_local.cpp
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added functionity to lib interface
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2016-12-13 16:22:17 -07:00 |
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compute_angle_local.h
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added functionity to lib interface
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2016-12-13 16:22:17 -07:00 |
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compute_angmom_chunk.cpp
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…
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compute_angmom_chunk.h
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…
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compute_bond.cpp
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…
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|
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compute_bond.h
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Fix typos in src files
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2017-03-05 21:03:40 -05:00 |
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compute_bond_local.cpp
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added functionity to lib interface
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2016-12-13 16:22:17 -07:00 |
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compute_bond_local.h
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added functionity to lib interface
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2016-12-13 16:22:17 -07:00 |
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compute_centro_atom.cpp
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…
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|
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compute_centro_atom.h
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…
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compute_chunk_atom.cpp
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change ring communication API to no longer require a static variable pointing to 'this' of the caller
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2017-06-14 17:01:06 -04:00 |
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compute_chunk_atom.h
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change ring communication API to no longer require a static variable pointing to 'this' of the caller
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2017-06-14 17:01:06 -04:00 |
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compute_cluster_atom.cpp
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…
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|
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compute_cluster_atom.h
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…
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compute_cna_atom.cpp
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make certain class member list is initialized to NULL before assigned to a neighbor list
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2017-06-20 16:09:11 -04:00 |
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compute_cna_atom.h
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Fix typos in src files
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2017-03-05 21:03:40 -05:00 |
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compute_com.cpp
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…
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compute_com.h
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…
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compute_com_chunk.cpp
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…
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compute_com_chunk.h
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…
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compute_contact_atom.cpp
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new SNAP potential for W
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2017-02-21 15:49:21 -07:00 |
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compute_contact_atom.h
|
Fix typos in src files
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2017-03-05 21:03:40 -05:00 |
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compute_coord_atom.cpp
|
remove unused variable
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2017-01-25 15:40:52 -07:00 |
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compute_coord_atom.h
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Fix typos in src files
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2017-03-05 21:03:40 -05:00 |
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compute_dihedral.cpp
|
…
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|
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compute_dihedral.h
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Fix typos in src files
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2017-03-05 21:03:40 -05:00 |
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compute_dihedral_local.cpp
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added functionity to lib interface
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2016-12-13 16:22:17 -07:00 |
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compute_dihedral_local.h
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added functionity to lib interface
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2016-12-13 16:22:17 -07:00 |
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compute_dipole_chunk.cpp
|
new Section package and start doc pages and build scripts
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2017-05-04 11:22:20 -06:00 |
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compute_dipole_chunk.h
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…
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compute_displace_atom.cpp
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…
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compute_displace_atom.h
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…
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|
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compute_erotate_sphere.cpp
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…
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|
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compute_erotate_sphere.h
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…
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|
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compute_erotate_sphere_atom.cpp
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…
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|
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compute_erotate_sphere_atom.h
|
…
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|
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compute_global_atom.cpp
|
new compute global/atom command, also bug fix for descending dump sorts
|
2016-11-30 14:01:27 -07:00 |
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compute_global_atom.h
|
new compute global/atom command, also bug fix for descending dump sorts
|
2016-11-30 14:01:27 -07:00 |
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compute_group_group.cpp
|
patch 12Feb17 - change int to tagint for compute group/group
|
2017-02-13 08:40:54 -07:00 |
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compute_group_group.h
|
Fix typos in src files
|
2017-03-05 21:03:40 -05:00 |
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compute_gyration.cpp
|
…
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|
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compute_gyration.h
|
…
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|
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compute_gyration_chunk.cpp
|
added functionity to lib interface
|
2016-12-13 16:22:17 -07:00 |
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compute_gyration_chunk.h
|
…
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|
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compute_heat_flux.cpp
|
…
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|
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compute_heat_flux.h
|
…
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|
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compute_hexorder_atom.cpp
|
Using correct ndegree instead of nnn
|
2017-05-28 15:44:12 -07:00 |
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compute_hexorder_atom.h
|
Fix typos in src files
|
2017-03-05 21:03:40 -05:00 |
|
compute_improper.cpp
|
…
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|
|
compute_improper.h
|
Fix typos in src files
|
2017-03-05 21:03:40 -05:00 |
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compute_improper_local.cpp
|
added functionity to lib interface
|
2016-12-13 16:22:17 -07:00 |
|
compute_improper_local.h
|
added functionity to lib interface
|
2016-12-13 16:22:17 -07:00 |
|
compute_inertia_chunk.cpp
|
…
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|
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compute_inertia_chunk.h
|
…
|
|
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compute_ke.cpp
|
…
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|
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compute_ke.h
|
…
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|
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compute_ke_atom.cpp
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…
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|
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compute_ke_atom.h
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…
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|
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compute_msd.cpp
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…
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|
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compute_msd.h
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…
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|
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compute_msd_chunk.cpp
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…
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|
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compute_msd_chunk.h
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…
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|
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compute_omega_chunk.cpp
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…
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|
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compute_omega_chunk.h
|
…
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|
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compute_orientorder_atom.cpp
|
fix bug in compute orientorder/atom argument parsing
|
2017-06-10 04:35:11 -04:00 |
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compute_orientorder_atom.h
|
Fix typos in src files
|
2017-03-05 21:03:40 -05:00 |
|
compute_pair.cpp
|
…
|
|
|
compute_pair.h
|
Fix typos in src files
|
2017-03-05 21:03:40 -05:00 |
|
compute_pair_local.cpp
|
insure compute pair/property local will use a copy of granular neigh list
|
2017-06-21 12:44:35 -06:00 |
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compute_pair_local.h
|
added functionity to lib interface
|
2016-12-13 16:22:17 -07:00 |
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compute_pe.cpp
|
…
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|
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compute_pe.h
|
…
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|
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compute_pe_atom.cpp
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…
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|
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compute_pe_atom.h
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…
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|
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compute_pressure.cpp
|
…
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|
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compute_pressure.h
|
initial import of adapted gREM code by David Stelter and Edyta Malolepsza
|
2016-11-13 18:44:10 -05:00 |
|
compute_property_atom.cpp
|
added functionity to lib interface
|
2016-12-13 16:22:17 -07:00 |
|
compute_property_atom.h
|
…
|
|
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compute_property_chunk.cpp
|
…
|
|
|
compute_property_chunk.h
|
Fix typos in src files
|
2017-03-05 21:03:40 -05:00 |
|
compute_property_local.cpp
|
insure compute pair/property local will use a copy of granular neigh list
|
2017-06-21 12:44:35 -06:00 |
|
compute_property_local.h
|
Fix typos in src files
|
2017-03-05 21:03:40 -05:00 |
|
compute_rdf.cpp
|
new SNAP potential for W
|
2017-02-21 15:49:21 -07:00 |
|
compute_rdf.h
|
new SNAP potential for W
|
2017-02-21 15:49:21 -07:00 |
|
compute_reduce.cpp
|
Kokkos updates by Stan
|
2016-11-17 08:58:22 -07:00 |
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compute_reduce.h
|
…
|
|
|
compute_reduce_region.cpp
|
…
|
|
|
compute_reduce_region.h
|
…
|
|
|
compute_slice.cpp
|
added functionity to lib interface
|
2016-12-13 16:22:17 -07:00 |
|
compute_slice.h
|
…
|
|
|
compute_stress_atom.cpp
|
…
|
|
|
compute_stress_atom.h
|
…
|
|
|
compute_temp.cpp
|
…
|
|
|
compute_temp.h
|
…
|
|
|
compute_temp_chunk.cpp
|
…
|
|
|
compute_temp_chunk.h
|
…
|
|
|
compute_temp_com.cpp
|
port thread-safe temperature biasing from LAMMPS-ICMS
|
2017-05-16 18:15:13 -04:00 |
|
compute_temp_com.h
|
port thread-safe temperature biasing from LAMMPS-ICMS
|
2017-05-16 18:15:13 -04:00 |
|
compute_temp_deform.cpp
|
port thread-safe temperature biasing from LAMMPS-ICMS
|
2017-05-16 18:15:13 -04:00 |
|
compute_temp_deform.h
|
port thread-safe temperature biasing from LAMMPS-ICMS
|
2017-05-16 18:15:13 -04:00 |
|
compute_temp_partial.cpp
|
port thread-safe temperature biasing from LAMMPS-ICMS
|
2017-05-16 18:15:13 -04:00 |
|
compute_temp_partial.h
|
port thread-safe temperature biasing from LAMMPS-ICMS
|
2017-05-16 18:15:13 -04:00 |
|
compute_temp_profile.cpp
|
port thread-safe temperature biasing from LAMMPS-ICMS
|
2017-05-16 18:15:13 -04:00 |
|
compute_temp_profile.h
|
port thread-safe temperature biasing from LAMMPS-ICMS
|
2017-05-16 18:15:13 -04:00 |
|
compute_temp_ramp.cpp
|
port thread-safe temperature biasing from LAMMPS-ICMS
|
2017-05-16 18:15:13 -04:00 |
|
compute_temp_ramp.h
|
port thread-safe temperature biasing from LAMMPS-ICMS
|
2017-05-16 18:15:13 -04:00 |
|
compute_temp_region.cpp
|
port thread-safe temperature biasing from LAMMPS-ICMS
|
2017-05-16 18:15:13 -04:00 |
|
compute_temp_region.h
|
port thread-safe temperature biasing from LAMMPS-ICMS
|
2017-05-16 18:15:13 -04:00 |
|
compute_temp_sphere.cpp
|
port thread-safe temperature biasing from LAMMPS-ICMS
|
2017-05-16 18:15:13 -04:00 |
|
compute_temp_sphere.h
|
port thread-safe temperature biasing from LAMMPS-ICMS
|
2017-05-16 18:15:13 -04:00 |
|
compute_torque_chunk.cpp
|
…
|
|
|
compute_torque_chunk.h
|
…
|
|
|
compute_vacf.cpp
|
…
|
|
|
compute_vacf.h
|
…
|
|
|
compute_vcm_chunk.cpp
|
…
|
|
|
compute_vcm_chunk.h
|
…
|
|
|
create_atoms.cpp
|
Fix more typos in src files
|
2017-03-07 00:55:01 -05:00 |
|
create_atoms.h
|
Fix typos in src files
|
2017-03-05 21:03:40 -05:00 |
|
create_bonds.cpp
|
add single options to create_bonds command
|
2017-06-30 11:30:43 -06:00 |
|
create_bonds.h
|
add single options to create_bonds command
|
2017-06-30 11:30:43 -06:00 |
|
create_box.cpp
|
make certain, that atom->maxspecial is incremented with extra special space
|
2016-10-21 11:55:36 -04:00 |
|
create_box.h
|
…
|
|
|
delete_atoms.cpp
|
Merge pull request #528 from akohlmey/no_static_in_ring_comm
|
2017-06-15 11:13:07 -06:00 |
|
delete_atoms.h
|
Merge pull request #528 from akohlmey/no_static_in_ring_comm
|
2017-06-15 11:13:07 -06:00 |
|
delete_bonds.cpp
|
add error location propagation to force->bounds() and force->boundsbig()
|
2016-10-26 15:53:02 -04:00 |
|
delete_bonds.h
|
…
|
|
|
dihedral.cpp
|
Adding alloc flag to ev_setup
|
2017-03-08 12:36:23 -07:00 |
|
dihedral.h
|
Adding alloc flag to ev_setup
|
2017-03-08 12:36:23 -07:00 |
|
dihedral_hybrid.cpp
|
sync GHub with SVN
|
2017-01-26 14:06:43 -07:00 |
|
dihedral_hybrid.h
|
…
|
|
|
dihedral_zero.cpp
|
add error location propagation to force->bounds() and force->boundsbig()
|
2016-10-26 15:53:02 -04:00 |
|
dihedral_zero.h
|
…
|
|
|
displace_atoms.cpp
|
add rigid body overlap warnings to change_box and delete_atoms
|
2017-06-13 16:26:49 -04:00 |
|
displace_atoms.h
|
…
|
|
|
domain.cpp
|
make certain Domain::box_change is initialized before use
|
2017-06-06 08:08:10 -04:00 |
|
domain.h
|
new Section package and start doc pages and build scripts
|
2017-05-04 11:22:20 -06:00 |
|
dump.cpp
|
minor changes to NEB doc pages and examples
|
2017-06-20 08:19:23 -06:00 |
|
dump.h
|
make pre-processor defines for using libc's qsort() consistent
|
2017-06-20 17:13:42 -04:00 |
|
dump_atom.cpp
|
…
|
|
|
dump_atom.h
|
…
|
|
|
dump_cfg.cpp
|
NULLing ptrs in comm_brick and dump*.cpp
|
2016-11-07 15:50:18 +01:00 |
|
dump_cfg.h
|
…
|
|
|
dump_custom.cpp
|
Merge pull request #476 from akohlmey/dump_custom_bugfix
|
2017-05-11 09:27:08 -06:00 |
|
dump_custom.h
|
Fix typos in src files
|
2017-03-05 21:03:40 -05:00 |
|
dump_dcd.cpp
|
NULLing ptrs in comm_brick and dump*.cpp
|
2016-11-07 15:50:18 +01:00 |
|
dump_dcd.h
|
…
|
|
|
dump_image.cpp
|
NULL ptrs in dump_custom and dump_image
|
2016-11-07 15:56:47 +01:00 |
|
dump_image.h
|
…
|
|
|
dump_local.cpp
|
NULLing ptrs in comm_brick and dump*.cpp
|
2016-11-07 15:50:18 +01:00 |
|
dump_local.h
|
Fix typos in src files
|
2017-03-05 21:03:40 -05:00 |
|
dump_movie.cpp
|
…
|
|
|
dump_movie.h
|
…
|
|
|
dump_xyz.cpp
|
NULLing ptrs in comm_brick and dump*.cpp
|
2016-11-07 15:50:18 +01:00 |
|
dump_xyz.h
|
…
|
|
|
error.cpp
|
print the last input line, when error->all() is called
|
2017-01-09 17:03:06 -05:00 |
|
error.h
|
…
|
|
|
exceptions.h
|
…
|
|
|
finish.cpp
|
fix gcmc updates from Aidan, trimming of output for replica commands
|
2017-04-11 08:35:09 -06:00 |
|
finish.h
|
…
|
|
|
fix.cpp
|
correct comment for Fix::ev_setup()
|
2017-07-05 22:35:58 -04:00 |
|
fix.h
|
fix ave/chunk fixes, 2d disc option, fix_modify dynamic/dof
|
2017-03-23 15:31:27 -06:00 |
|
fix_adapt.cpp
|
patch 11Apr17
|
2017-04-11 09:00:37 -06:00 |
|
fix_adapt.h
|
Made fix adapt work with bond_harmonic.
|
2017-04-04 12:35:26 -04:00 |
|
fix_addforce.cpp
|
…
|
|
|
fix_addforce.h
|
Fix typos in src files
|
2017-03-05 21:03:40 -05:00 |
|
fix_ave_atom.cpp
|
…
|
|
|
fix_ave_atom.h
|
…
|
|
|
fix_ave_chunk.cpp
|
changes for next patch, 2d disc options for spheres, fix external upgrade, bug fixes for fix ave/chunk for density calcs, Aidan doc page citation deconvolution
|
2017-03-21 08:56:37 -06:00 |
|
fix_ave_chunk.h
|
changes for next patch, 2d disc options for spheres, fix external upgrade, bug fixes for fix ave/chunk for density calcs, Aidan doc page citation deconvolution
|
2017-03-21 08:56:37 -06:00 |
|
fix_ave_correlate.cpp
|
…
|
|
|
fix_ave_correlate.h
|
…
|
|
|
fix_ave_histo.cpp
|
protect fix ave/histo from segfaulting on non-existing computes, fixes or variables
|
2017-04-03 18:08:15 -04:00 |
|
fix_ave_histo.h
|
…
|
|
|
fix_ave_histo_weight.cpp
|
Fix typos in src files
|
2017-03-05 21:03:40 -05:00 |
|
fix_ave_histo_weight.h
|
…
|
|
|
fix_ave_time.cpp
|
new compute global/atom command, also bug fix for descending dump sorts
|
2016-11-30 14:01:27 -07:00 |
|
fix_ave_time.h
|
Fix typos in src files
|
2017-03-05 21:03:40 -05:00 |
|
fix_aveforce.cpp
|
…
|
|
|
fix_aveforce.h
|
…
|
|
|
fix_balance.cpp
|
Fix typos in src files
|
2017-03-05 21:03:40 -05:00 |
|
fix_balance.h
|
adjustments to balancing weights and factors, also XOR op for formulas, if, dump_modify thresh
|
2016-10-05 15:46:20 -06:00 |
|
fix_box_relax.cpp
|
…
|
|
|
fix_box_relax.h
|
…
|
|
|
fix_controller.cpp
|
…
|
|
|
fix_controller.h
|
…
|
|
|
fix_deform.cpp
|
add restart support to fix deform. only "initial" data is restored and some consistency check performed
|
2017-06-10 17:28:17 -04:00 |
|
fix_deform.h
|
add restart support to fix deform. only "initial" data is restored and some consistency check performed
|
2017-06-10 17:28:17 -04:00 |
|
fix_deprecated.cpp
|
…
|
|
|
fix_deprecated.h
|
…
|
|
|
fix_drag.cpp
|
…
|
|
|
fix_drag.h
|
…
|
|
|
fix_dt_reset.cpp
|
…
|
|
|
fix_dt_reset.h
|
…
|
|
|
fix_enforce2d.cpp
|
…
|
|
|
fix_enforce2d.h
|
…
|
|
|
fix_external.cpp
|
additional fix external hooks for calling programs
|
2017-07-05 10:01:19 -06:00 |
|
fix_external.h
|
additional fix external hooks for calling programs
|
2017-07-05 10:01:19 -06:00 |
|
fix_gravity.cpp
|
…
|
|
|
fix_gravity.h
|
…
|
|
|
fix_group.cpp
|
…
|
|
|
fix_group.h
|
Fix more typos in src files
|
2017-03-07 00:55:01 -05:00 |
|
fix_halt.cpp
|
patch 31Mar17 for stable release
|
2017-03-30 10:07:27 -06:00 |
|
fix_halt.h
|
change to RCB cuts in load-balancing commands, also a new option for fix halt
|
2017-03-10 15:55:07 -07:00 |
|
fix_heat.cpp
|
apply the rigid body checks to some more example codes
|
2017-06-05 16:30:30 -04:00 |
|
fix_heat.h
|
…
|
|
|
fix_indent.cpp
|
…
|
|
|
fix_indent.h
|
…
|
|
|
fix_langevin.cpp
|
added functionity to lib interface
|
2016-12-13 16:22:17 -07:00 |
|
fix_langevin.h
|
Spelling fixes in source files
|
2017-03-05 18:30:39 -05:00 |
|
fix_lineforce.cpp
|
enable support for dynamic groups in fix planeforce and fix lineforce
|
2017-06-02 08:45:15 -04:00 |
|
fix_lineforce.h
|
…
|
|
|
fix_minimize.cpp
|
…
|
|
|
fix_minimize.h
|
…
|
|
|
fix_momentum.cpp
|
…
|
|
|
fix_momentum.h
|
fix ave/chunk fixes, 2d disc option, fix_modify dynamic/dof
|
2017-03-23 15:31:27 -06:00 |
|
fix_move.cpp
|
…
|
|
|
fix_move.h
|
…
|
|
|
fix_nh.cpp
|
Changed the check on initial and final temperature to <= 0 for both.
|
2017-03-28 11:22:10 -04:00 |
|
fix_nh.h
|
…
|
|
|
fix_nh_sphere.cpp
|
changes for next patch, 2d disc options for spheres, fix external upgrade, bug fixes for fix ave/chunk for density calcs, Aidan doc page citation deconvolution
|
2017-03-21 08:56:37 -06:00 |
|
fix_nh_sphere.h
|
changes for next patch, 2d disc options for spheres, fix external upgrade, bug fixes for fix ave/chunk for density calcs, Aidan doc page citation deconvolution
|
2017-03-21 08:56:37 -06:00 |
|
fix_nph.cpp
|
…
|
|
|
fix_nph.h
|
…
|
|
|
fix_nph_sphere.cpp
|
…
|
|
|
fix_nph_sphere.h
|
…
|
|
|
fix_npt.cpp
|
…
|
|
|
fix_npt.h
|
…
|
|
|
fix_npt_sphere.cpp
|
…
|
|
|
fix_npt_sphere.h
|
…
|
|
|
fix_nve.cpp
|
…
|
|
|
fix_nve.h
|
…
|
|
|
fix_nve_limit.cpp
|
…
|
|
|
fix_nve_limit.h
|
…
|
|
|
fix_nve_noforce.cpp
|
…
|
|
|
fix_nve_noforce.h
|
…
|
|
|
fix_nve_sphere.cpp
|
changes for next patch, 2d disc options for spheres, fix external upgrade, bug fixes for fix ave/chunk for density calcs, Aidan doc page citation deconvolution
|
2017-03-21 08:56:37 -06:00 |
|
fix_nve_sphere.h
|
changes for next patch, 2d disc options for spheres, fix external upgrade, bug fixes for fix ave/chunk for density calcs, Aidan doc page citation deconvolution
|
2017-03-21 08:56:37 -06:00 |
|
fix_nvt.cpp
|
…
|
|
|
fix_nvt.h
|
…
|
|
|
fix_nvt_sllod.cpp
|
…
|
|
|
fix_nvt_sllod.h
|
…
|
|
|
fix_nvt_sphere.cpp
|
…
|
|
|
fix_nvt_sphere.h
|
…
|
|
|
fix_planeforce.cpp
|
enable support for dynamic groups in fix planeforce and fix lineforce
|
2017-06-02 08:45:15 -04:00 |
|
fix_planeforce.h
|
…
|
|
|
fix_press_berendsen.cpp
|
…
|
|
|
fix_press_berendsen.h
|
…
|
|
|
fix_print.cpp
|
…
|
|
|
fix_print.h
|
…
|
|
|
fix_property_atom.cpp
|
…
|
|
|
fix_property_atom.h
|
…
|
|
|
fix_read_restart.cpp
|
…
|
|
|
fix_read_restart.h
|
…
|
|
|
fix_recenter.cpp
|
bug fix for fix GCMC w/ fix shake, enhance of fix wall/gran/region with restarting
|
2016-10-13 16:55:53 -06:00 |
|
fix_recenter.h
|
…
|
|
|
fix_respa.cpp
|
…
|
|
|
fix_respa.h
|
…
|
|
|
fix_restrain.cpp
|
pair TIP4P bug fix for cutoffs >> box size
|
2017-01-06 09:57:27 -07:00 |
|
fix_restrain.h
|
…
|
|
|
fix_setforce.cpp
|
…
|
|
|
fix_setforce.h
|
…
|
|
|
fix_shear_history.cpp
|
fix bug in fix shear/history reported by kevin hanley. see #500
|
2017-05-25 10:11:24 -04:00 |
|
fix_shear_history.h
|
…
|
|
|
fix_spring.cpp
|
…
|
|
|
fix_spring.h
|
…
|
|
|
fix_spring_chunk.cpp
|
…
|
|
|
fix_spring_chunk.h
|
…
|
|
|
fix_spring_rg.cpp
|
…
|
|
|
fix_spring_rg.h
|
…
|
|
|
fix_spring_self.cpp
|
…
|
|
|
fix_spring_self.h
|
…
|
|
|
fix_store.cpp
|
added LAST option to dump_modify thresh, more restart info printed out to screen
|
2016-10-11 12:39:52 -06:00 |
|
fix_store.h
|
…
|
|
|
fix_store_force.cpp
|
…
|
|
|
fix_store_force.h
|
…
|
|
|
fix_store_state.cpp
|
patch 17Mar17
|
2017-03-17 11:29:23 -06:00 |
|
fix_store_state.h
|
…
|
|
|
fix_temp_berendsen.cpp
|
apply the rigid body checks to some more example codes
|
2017-06-05 16:30:30 -04:00 |
|
fix_temp_berendsen.h
|
…
|
|
|
fix_temp_csld.cpp
|
apply the rigid body checks to some more example codes
|
2017-06-05 16:30:30 -04:00 |
|
fix_temp_csld.h
|
…
|
|
|
fix_temp_csvr.cpp
|
…
|
|
|
fix_temp_csvr.h
|
…
|
|
|
fix_temp_rescale.cpp
|
patch to add DPD-VV
|
2016-10-12 07:35:47 -06:00 |
|
fix_temp_rescale.h
|
…
|
|
|
fix_tmd.cpp
|
correct logic bug in bufix for fix tmd
|
2016-10-01 06:26:52 -04:00 |
|
fix_tmd.h
|
…
|
|
|
fix_vector.cpp
|
…
|
|
|
fix_vector.h
|
…
|
|
|
fix_viscous.cpp
|
…
|
|
|
fix_viscous.h
|
…
|
|
|
fix_wall.cpp
|
…
|
|
|
fix_wall.h
|
…
|
|
|
fix_wall_harmonic.cpp
|
…
|
|
|
fix_wall_harmonic.h
|
…
|
|
|
fix_wall_lj93.cpp
|
…
|
|
|
fix_wall_lj93.h
|
…
|
|
|
fix_wall_lj126.cpp
|
…
|
|
|
fix_wall_lj126.h
|
…
|
|
|
fix_wall_lj1043.cpp
|
…
|
|
|
fix_wall_lj1043.h
|
…
|
|
|
fix_wall_reflect.cpp
|
…
|
|
|
fix_wall_reflect.h
|
…
|
|
|
fix_wall_region.cpp
|
…
|
|
|
fix_wall_region.h
|
…
|
|
|
force.cpp
|
use CHARMM energy conversion factor with new CHARMM pair styles
|
2017-06-22 09:15:15 -06:00 |
|
force.h
|
use CHARMM energy conversion factor with new CHARMM pair styles
|
2017-06-22 09:15:15 -06:00 |
|
group.cpp
|
change ring communication API to no longer require a static variable pointing to 'this' of the caller
|
2017-06-14 17:01:06 -04:00 |
|
group.h
|
change ring communication API to no longer require a static variable pointing to 'this' of the caller
|
2017-06-14 17:01:06 -04:00 |
|
image.cpp
|
…
|
|
|
image.h
|
…
|
|
|
imbalance.cpp
|
…
|
|
|
imbalance.h
|
adjustments to balancing weights and factors, also XOR op for formulas, if, dump_modify thresh
|
2016-10-05 15:46:20 -06:00 |
|
imbalance_group.cpp
|
changes to imbalance weight factors
|
2016-10-05 10:33:39 -06:00 |
|
imbalance_group.h
|
…
|
|
|
imbalance_neigh.cpp
|
new SNAP potential for W
|
2017-02-21 15:49:21 -07:00 |
|
imbalance_neigh.h
|
…
|
|
|
imbalance_store.cpp
|
…
|
|
|
imbalance_store.h
|
…
|
|
|
imbalance_time.cpp
|
adjustments to balancing weights and factors, also XOR op for formulas, if, dump_modify thresh
|
2016-10-05 15:46:20 -06:00 |
|
imbalance_time.h
|
adjustments to balancing weights and factors, also XOR op for formulas, if, dump_modify thresh
|
2016-10-05 15:46:20 -06:00 |
|
imbalance_var.cpp
|
adjustments to balancing weights and factors, also XOR op for formulas, if, dump_modify thresh
|
2016-10-05 15:46:20 -06:00 |
|
imbalance_var.h
|
adjustments to balancing weights and factors, also XOR op for formulas, if, dump_modify thresh
|
2016-10-05 15:46:20 -06:00 |
|
improper.cpp
|
Adding alloc flag to ev_setup
|
2017-03-08 12:36:23 -07:00 |
|
improper.h
|
Adding alloc flag to ev_setup
|
2017-03-08 12:36:23 -07:00 |
|
improper_hybrid.cpp
|
sync GHub with SVN
|
2017-01-26 14:06:43 -07:00 |
|
improper_hybrid.h
|
…
|
|
|
improper_zero.cpp
|
add error location propagation to force->bounds() and force->boundsbig()
|
2016-10-26 15:53:02 -04:00 |
|
improper_zero.h
|
…
|
|
|
info.cpp
|
remove spurious comment line
|
2017-06-23 16:24:37 -04:00 |
|
info.h
|
provide an accessor for names of LAMMPS variables
|
2016-10-17 19:56:18 -04:00 |
|
input.cpp
|
fix suffix style handling bug for adding fixes and computes
|
2017-05-25 02:01:04 -04:00 |
|
input.h
|
print the last input line, when error->all() is called
|
2017-01-09 17:03:06 -05:00 |
|
integrate.cpp
|
added functionity to lib interface
|
2016-12-13 16:22:17 -07:00 |
|
integrate.h
|
fix gcmc updates from Aidan, trimming of output for replica commands
|
2017-04-11 08:35:09 -06:00 |
|
irregular.cpp
|
minor changes to NEB doc pages and examples
|
2017-06-20 08:19:23 -06:00 |
|
irregular.h
|
make pre-processor defines for using libc's qsort() consistent
|
2017-06-20 17:13:42 -04:00 |
|
kspace.cpp
|
Adding alloc flag to ev_setup
|
2017-03-08 12:36:23 -07:00 |
|
kspace.h
|
Adding alloc flag to ev_setup
|
2017-03-08 12:36:23 -07:00 |
|
lammps.cpp
|
Refactor PYTHON package and wrapper classes
|
2017-04-11 21:22:30 -04:00 |
|
lammps.h
|
Refactor PYTHON package and wrapper classes
|
2017-04-11 21:22:30 -04:00 |
|
lattice.cpp
|
…
|
|
|
lattice.h
|
…
|
|
|
library.cpp
|
no need for special whitespace handling in library interface
|
2017-05-30 07:55:48 -04:00 |
|
library.h
|
added functionity to lib interface
|
2016-12-13 16:22:17 -07:00 |
|
lmptype.h
|
Fix more typos in src files
|
2017-03-07 00:55:01 -05:00 |
|
lmpwindows.h
|
…
|
|
|
main.cpp
|
…
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|
|
math_complex.h
|
…
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|
|
math_const.h
|
…
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|
|
math_extra.cpp
|
…
|
|
|
math_extra.h
|
fix spring doc page update
|
2017-01-17 09:02:56 -07:00 |
|
math_special.cpp
|
Improve C++-ness, eliminate some macros
|
2017-06-11 16:55:41 +02:00 |
|
math_special.h
|
Improve C++-ness, eliminate some macros
|
2017-06-11 16:55:41 +02:00 |
|
math_vector.h
|
…
|
|
|
memory.cpp
|
restore change to make -DLAMMPS_MEMALIGN=64 default when USER-INTEL package is installed (which requires it)
|
2016-12-14 15:24:55 -05:00 |
|
memory.h
|
…
|
|
|
mergesort.h
|
remove ifdefs for selecting between plain and hybrid merge sort. use hybrid only.
|
2017-06-17 09:30:41 -04:00 |
|
min.cpp
|
make neighbor list reset message for minimization more explicit
|
2017-06-22 19:07:57 -04:00 |
|
min.h
|
print warning about minimization energy with fix box/relax
|
2017-05-03 15:33:22 -04:00 |
|
min_cg.cpp
|
…
|
|
|
min_cg.h
|
…
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|
|
min_fire.cpp
|
…
|
|
|
min_fire.h
|
…
|
|
|
min_hftn.cpp
|
…
|
|
|
min_hftn.h
|
…
|
|
|
min_linesearch.cpp
|
…
|
|
|
min_linesearch.h
|
…
|
|
|
min_quickmin.cpp
|
…
|
|
|
min_quickmin.h
|
…
|
|
|
min_sd.cpp
|
…
|
|
|
min_sd.h
|
…
|
|
|
minimize.cpp
|
…
|
|
|
minimize.h
|
…
|
|
|
modify.cpp
|
remove dead code
|
2017-07-05 15:04:35 -04:00 |
|
modify.h
|
use "body" list via Fix::extract() to correctly identify atoms in bodies
|
2017-06-05 15:48:23 -04:00 |
|
molecule.cpp
|
consistently check for all per-atom-type masses being set only when per-atom masses are not set
|
2017-06-28 06:26:21 -04:00 |
|
molecule.h
|
Fix more typos in src files
|
2017-03-07 00:55:01 -05:00 |
|
mpiio.h
|
…
|
|
|
my_page.h
|
fixed bug with pair hybrid/overaly and manybody potentials finding the right skip neighbor method
|
2016-12-21 09:50:29 -07:00 |
|
my_pool_chunk.h
|
extra python_wrapper change needed for last patch
|
2016-12-16 11:35:42 -07:00 |
|
nbin.cpp
|
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
|
2017-05-16 15:51:41 -06:00 |
|
nbin.h
|
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
|
2017-05-16 15:51:41 -06:00 |
|
nbin_standard.cpp
|
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
|
2017-05-16 15:51:41 -06:00 |
|
nbin_standard.h
|
…
|
|
|
neigh_list.cpp
|
Fixing memory leak in Kokkos neighborlist
|
2017-06-26 10:51:26 -06:00 |
|
neigh_list.h
|
Fixing memory leak in Kokkos neighborlist
|
2017-06-26 10:51:26 -06:00 |
|
neigh_request.cpp
|
Remove unused code detected by coverity CID 177700
|
2017-05-22 17:51:40 -04:00 |
|
neigh_request.h
|
new SNAP potential for W
|
2017-02-21 15:49:21 -07:00 |
|
neighbor.cpp
|
fix issue with rRESPA inner/middle neighbor lists
|
2017-06-21 15:12:51 -06:00 |
|
neighbor.h
|
insure compute pair/property local will use a copy of granular neigh list
|
2017-06-21 12:44:35 -06:00 |
|
npair.cpp
|
major neighbor list style whitespace cleanup
|
2017-05-30 17:04:48 -04:00 |
|
npair.h
|
major neighbor list style whitespace cleanup
|
2017-05-30 17:04:48 -04:00 |
|
npair_copy.cpp
|
…
|
|
|
npair_copy.h
|
…
|
|
|
npair_full_bin.cpp
|
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
|
2017-05-16 15:51:41 -06:00 |
|
npair_full_bin.h
|
major neighbor list style whitespace cleanup
|
2017-05-30 17:04:48 -04:00 |
|
npair_full_bin_atomonly.cpp
|
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
|
2017-05-16 15:51:41 -06:00 |
|
npair_full_bin_atomonly.h
|
major neighbor list style whitespace cleanup
|
2017-05-30 17:04:48 -04:00 |
|
npair_full_bin_ghost.cpp
|
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
|
2017-05-16 15:51:41 -06:00 |
|
npair_full_bin_ghost.h
|
major neighbor list style whitespace cleanup
|
2017-05-30 17:04:48 -04:00 |
|
npair_full_multi.cpp
|
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
|
2017-05-16 15:51:41 -06:00 |
|
npair_full_multi.h
|
…
|
|
|
npair_full_nsq.cpp
|
…
|
|
|
npair_full_nsq.h
|
…
|
|
|
npair_full_nsq_ghost.cpp
|
…
|
|
|
npair_full_nsq_ghost.h
|
major neighbor list style whitespace cleanup
|
2017-05-30 17:04:48 -04:00 |
|
npair_half_bin_atomonly_newton.cpp
|
major neighbor list style whitespace cleanup
|
2017-05-30 17:04:48 -04:00 |
|
npair_half_bin_atomonly_newton.h
|
new SNAP potential for W
|
2017-02-21 15:49:21 -07:00 |
|
npair_half_bin_newtoff.cpp
|
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
|
2017-05-16 15:51:41 -06:00 |
|
npair_half_bin_newtoff.h
|
…
|
|
|
npair_half_bin_newtoff_ghost.cpp
|
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
|
2017-05-16 15:51:41 -06:00 |
|
npair_half_bin_newtoff_ghost.h
|
…
|
|
|
npair_half_bin_newton.cpp
|
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
|
2017-05-16 15:51:41 -06:00 |
|
npair_half_bin_newton.h
|
new SNAP potential for W
|
2017-02-21 15:49:21 -07:00 |
|
npair_half_bin_newton_tri.cpp
|
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
|
2017-05-16 15:51:41 -06:00 |
|
npair_half_bin_newton_tri.h
|
…
|
|
|
npair_half_multi_newtoff.cpp
|
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
|
2017-05-16 15:51:41 -06:00 |
|
npair_half_multi_newtoff.h
|
…
|
|
|
npair_half_multi_newton.cpp
|
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
|
2017-05-16 15:51:41 -06:00 |
|
npair_half_multi_newton.h
|
…
|
|
|
npair_half_multi_newton_tri.cpp
|
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
|
2017-05-16 15:51:41 -06:00 |
|
npair_half_multi_newton_tri.h
|
…
|
|
|
npair_half_nsq_newtoff.cpp
|
…
|
|
|
npair_half_nsq_newtoff.h
|
…
|
|
|
npair_half_nsq_newtoff_ghost.cpp
|
…
|
|
|
npair_half_nsq_newtoff_ghost.h
|
…
|
|
|
npair_half_nsq_newton.cpp
|
…
|
|
|
npair_half_nsq_newton.h
|
…
|
|
|
npair_half_respa_bin_newtoff.cpp
|
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
|
2017-05-16 15:51:41 -06:00 |
|
npair_half_respa_bin_newtoff.h
|
…
|
|
|
npair_half_respa_bin_newton.cpp
|
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
|
2017-05-16 15:51:41 -06:00 |
|
npair_half_respa_bin_newton.h
|
…
|
|
|
npair_half_respa_bin_newton_tri.cpp
|
major neighbor list style whitespace cleanup
|
2017-05-30 17:04:48 -04:00 |
|
npair_half_respa_bin_newton_tri.h
|
…
|
|
|
npair_half_respa_nsq_newtoff.cpp
|
…
|
|
|
npair_half_respa_nsq_newtoff.h
|
…
|
|
|
npair_half_respa_nsq_newton.cpp
|
…
|
|
|
npair_half_respa_nsq_newton.h
|
…
|
|
|
npair_half_size_bin_newtoff.cpp
|
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
|
2017-05-16 15:51:41 -06:00 |
|
npair_half_size_bin_newtoff.h
|
…
|
|
|
npair_half_size_bin_newton.cpp
|
major neighbor list style whitespace cleanup
|
2017-05-30 17:04:48 -04:00 |
|
npair_half_size_bin_newton.h
|
…
|
|
|
npair_half_size_bin_newton_tri.cpp
|
major neighbor list style whitespace cleanup
|
2017-05-30 17:04:48 -04:00 |
|
npair_half_size_bin_newton_tri.h
|
…
|
|
|
npair_half_size_nsq_newtoff.cpp
|
new SNAP potential for W
|
2017-02-21 15:49:21 -07:00 |
|
npair_half_size_nsq_newtoff.h
|
…
|
|
|
npair_half_size_nsq_newton.cpp
|
new SNAP potential for W
|
2017-02-21 15:49:21 -07:00 |
|
npair_half_size_nsq_newton.h
|
…
|
|
|
npair_halffull_newtoff.cpp
|
…
|
|
|
npair_halffull_newtoff.h
|
new SNAP potential for W
|
2017-02-21 15:49:21 -07:00 |
|
npair_halffull_newton.cpp
|
…
|
|
|
npair_halffull_newton.h
|
new SNAP potential for W
|
2017-02-21 15:49:21 -07:00 |
|
npair_skip.cpp
|
new SNAP potential for W
|
2017-02-21 15:49:21 -07:00 |
|
npair_skip.h
|
new SNAP potential for W
|
2017-02-21 15:49:21 -07:00 |
|
npair_skip_respa.cpp
|
…
|
|
|
npair_skip_respa.h
|
major neighbor list style whitespace cleanup
|
2017-05-30 17:04:48 -04:00 |
|
npair_skip_size.cpp
|
major neighbor list style whitespace cleanup
|
2017-05-30 17:04:48 -04:00 |
|
npair_skip_size.h
|
major neighbor list style whitespace cleanup
|
2017-05-30 17:04:48 -04:00 |
|
npair_skip_size_off2on.cpp
|
major neighbor list style whitespace cleanup
|
2017-05-30 17:04:48 -04:00 |
|
npair_skip_size_off2on.h
|
major neighbor list style whitespace cleanup
|
2017-05-30 17:04:48 -04:00 |
|
npair_skip_size_off2on_oneside.cpp
|
major neighbor list style whitespace cleanup
|
2017-05-30 17:04:48 -04:00 |
|
npair_skip_size_off2on_oneside.h
|
major neighbor list style whitespace cleanup
|
2017-05-30 17:04:48 -04:00 |
|
nstencil.cpp
|
new SNAP potential for W
|
2017-02-21 15:49:21 -07:00 |
|
nstencil.h
|
new SNAP potential for W
|
2017-02-21 15:49:21 -07:00 |
|
nstencil_full_bin_2d.cpp
|
major neighbor list style whitespace cleanup
|
2017-05-30 17:04:48 -04:00 |
|
nstencil_full_bin_2d.h
|
major neighbor list style whitespace cleanup
|
2017-05-30 17:04:48 -04:00 |
|
nstencil_full_bin_3d.cpp
|
…
|
|
|
nstencil_full_bin_3d.h
|
major neighbor list style whitespace cleanup
|
2017-05-30 17:04:48 -04:00 |
|
nstencil_full_ghost_bin_2d.cpp
|
…
|
|
|
nstencil_full_ghost_bin_2d.h
|
major neighbor list style whitespace cleanup
|
2017-05-30 17:04:48 -04:00 |
|
nstencil_full_ghost_bin_3d.cpp
|
…
|
|
|
nstencil_full_ghost_bin_3d.h
|
major neighbor list style whitespace cleanup
|
2017-05-30 17:04:48 -04:00 |
|
nstencil_full_multi_2d.cpp
|
…
|
|
|
nstencil_full_multi_2d.h
|
major neighbor list style whitespace cleanup
|
2017-05-30 17:04:48 -04:00 |
|
nstencil_full_multi_3d.cpp
|
…
|
|
|
nstencil_full_multi_3d.h
|
…
|
|
|
nstencil_half_bin_2d_newtoff.cpp
|
major neighbor list style whitespace cleanup
|
2017-05-30 17:04:48 -04:00 |
|
nstencil_half_bin_2d_newtoff.h
|
…
|
|
|
nstencil_half_bin_2d_newton.cpp
|
…
|
|
|
nstencil_half_bin_2d_newton.h
|
…
|
|
|
nstencil_half_bin_2d_newton_tri.cpp
|
major neighbor list style whitespace cleanup
|
2017-05-30 17:04:48 -04:00 |
|
nstencil_half_bin_2d_newton_tri.h
|
…
|
|
|
nstencil_half_bin_3d_newtoff.cpp
|
major neighbor list style whitespace cleanup
|
2017-05-30 17:04:48 -04:00 |
|
nstencil_half_bin_3d_newtoff.h
|
…
|
|
|
nstencil_half_bin_3d_newton.cpp
|
…
|
|
|
nstencil_half_bin_3d_newton.h
|
…
|
|
|
nstencil_half_bin_3d_newton_tri.cpp
|
major neighbor list style whitespace cleanup
|
2017-05-30 17:04:48 -04:00 |
|
nstencil_half_bin_3d_newton_tri.h
|
…
|
|
|
nstencil_half_ghost_bin_2d_newtoff.cpp
|
…
|
|
|
nstencil_half_ghost_bin_2d_newtoff.h
|
major neighbor list style whitespace cleanup
|
2017-05-30 17:04:48 -04:00 |
|
nstencil_half_ghost_bin_3d_newtoff.cpp
|
…
|
|
|
nstencil_half_ghost_bin_3d_newtoff.h
|
…
|
|
|
nstencil_half_multi_2d_newtoff.cpp
|
…
|
|
|
nstencil_half_multi_2d_newtoff.h
|
…
|
|
|
nstencil_half_multi_2d_newton.cpp
|
…
|
|
|
nstencil_half_multi_2d_newton.h
|
…
|
|
|
nstencil_half_multi_2d_newton_tri.cpp
|
…
|
|
|
nstencil_half_multi_2d_newton_tri.h
|
…
|
|
|
nstencil_half_multi_3d_newtoff.cpp
|
…
|
|
|
nstencil_half_multi_3d_newtoff.h
|
…
|
|
|
nstencil_half_multi_3d_newton.cpp
|
…
|
|
|
nstencil_half_multi_3d_newton.h
|
…
|
|
|
nstencil_half_multi_3d_newton_tri.cpp
|
…
|
|
|
nstencil_half_multi_3d_newton_tri.h
|
…
|
|
|
ntopo.cpp
|
…
|
|
|
ntopo.h
|
…
|
|
|
ntopo_angle_all.cpp
|
…
|
|
|
ntopo_angle_all.h
|
…
|
|
|
ntopo_angle_partial.cpp
|
…
|
|
|
ntopo_angle_partial.h
|
…
|
|
|
ntopo_angle_template.cpp
|
…
|
|
|
ntopo_angle_template.h
|
…
|
|
|
ntopo_bond_all.cpp
|
…
|
|
|
ntopo_bond_all.h
|
…
|
|
|
ntopo_bond_partial.cpp
|
…
|
|
|
ntopo_bond_partial.h
|
…
|
|
|
ntopo_bond_template.cpp
|
…
|
|
|
ntopo_bond_template.h
|
…
|
|
|
ntopo_dihedral_all.cpp
|
…
|
|
|
ntopo_dihedral_all.h
|
…
|
|
|
ntopo_dihedral_partial.cpp
|
…
|
|
|
ntopo_dihedral_partial.h
|
…
|
|
|
ntopo_dihedral_template.cpp
|
…
|
|
|
ntopo_dihedral_template.h
|
…
|
|
|
ntopo_improper_all.cpp
|
…
|
|
|
ntopo_improper_all.h
|
…
|
|
|
ntopo_improper_partial.cpp
|
…
|
|
|
ntopo_improper_partial.h
|
…
|
|
|
ntopo_improper_template.cpp
|
…
|
|
|
ntopo_improper_template.h
|
…
|
|
|
output.cpp
|
fix suffix style handling bug for adding fixes and computes
|
2017-05-25 02:01:04 -04:00 |
|
output.h
|
fix gcmc updates from Aidan, trimming of output for replica commands
|
2017-04-11 08:35:09 -06:00 |
|
pack.h
|
…
|
|
|
pair.cpp
|
refactoring of USER-TALLY computes to handle sparse and hybrid systems
|
2017-06-12 22:12:12 -04:00 |
|
pair.h
|
sbmask function should be flagged as const indicating no side effects
|
2017-06-07 17:10:33 -04:00 |
|
pair_beck.cpp
|
correct the inner loop range for resetting cutoffs when redefining a pair style
|
2017-05-16 00:26:18 -04:00 |
|
pair_beck.h
|
…
|
|
|
pair_born.cpp
|
correct the inner loop range for resetting cutoffs when redefining a pair style
|
2017-05-16 00:26:18 -04:00 |
|
pair_born.h
|
…
|
|
|
pair_born_coul_dsf.cpp
|
correct the inner loop range for resetting cutoffs when redefining a pair style
|
2017-05-16 00:26:18 -04:00 |
|
pair_born_coul_dsf.h
|
pair style born/coul/dsf added with its coreshell version
|
2016-11-08 11:32:38 +01:00 |
|
pair_born_coul_wolf.cpp
|
correct the inner loop range for resetting cutoffs when redefining a pair style
|
2017-05-16 00:26:18 -04:00 |
|
pair_born_coul_wolf.h
|
…
|
|
|
pair_buck.cpp
|
correct the inner loop range for resetting cutoffs when redefining a pair style
|
2017-05-16 00:26:18 -04:00 |
|
pair_buck.h
|
…
|
|
|
pair_buck_coul_cut.cpp
|
correct the inner loop range for resetting cutoffs when redefining a pair style
|
2017-05-16 00:26:18 -04:00 |
|
pair_buck_coul_cut.h
|
…
|
|
|
pair_coul_cut.cpp
|
correct the inner loop range for resetting cutoffs when redefining a pair style
|
2017-05-16 00:26:18 -04:00 |
|
pair_coul_cut.h
|
…
|
|
|
pair_coul_debye.cpp
|
correct the inner loop range for resetting cutoffs when redefining a pair style
|
2017-05-16 00:26:18 -04:00 |
|
pair_coul_debye.h
|
…
|
|
|
pair_coul_dsf.cpp
|
add error location propagation to force->bounds() and force->boundsbig()
|
2016-10-26 15:53:02 -04:00 |
|
pair_coul_dsf.h
|
…
|
|
|
pair_coul_streitz.cpp
|
new SNAP potential for W
|
2017-02-21 15:49:21 -07:00 |
|
pair_coul_streitz.h
|
add C++ format identifiers to .h files
|
2017-06-20 16:18:34 -04:00 |
|
pair_coul_wolf.cpp
|
add error location propagation to force->bounds() and force->boundsbig()
|
2016-10-26 15:53:02 -04:00 |
|
pair_coul_wolf.h
|
…
|
|
|
pair_dpd.cpp
|
correct the inner loop range for resetting cutoffs when redefining a pair style
|
2017-05-16 00:26:18 -04:00 |
|
pair_dpd.h
|
…
|
|
|
pair_dpd_tstat.cpp
|
correct the inner loop range for resetting cutoffs when redefining a pair style
|
2017-05-16 00:26:18 -04:00 |
|
pair_dpd_tstat.h
|
…
|
|
|
pair_gauss.cpp
|
correct the inner loop range for resetting cutoffs when redefining a pair style
|
2017-05-16 00:26:18 -04:00 |
|
pair_gauss.h
|
add mixing for pair styles gauss and gauss/cut contributed by andrew jewett. also add support for write_data.
|
2016-10-18 22:26:47 -04:00 |
|
pair_hybrid.cpp
|
add support to pair_modify to selectively disable compute/tally callbacks in sub-styles for pair hybrid and hybrid/overlay
|
2017-04-21 14:01:38 -04:00 |
|
pair_hybrid.h
|
add support to pair_modify to selectively disable compute/tally callbacks in sub-styles for pair hybrid and hybrid/overlay
|
2017-04-21 14:01:38 -04:00 |
|
pair_hybrid_overlay.cpp
|
new SNAP potential for W
|
2017-02-21 15:49:21 -07:00 |
|
pair_hybrid_overlay.h
|
new SNAP potential for W
|
2017-02-21 15:49:21 -07:00 |
|
pair_lj96_cut.cpp
|
correct the inner loop range for resetting cutoffs when redefining a pair style
|
2017-05-16 00:26:18 -04:00 |
|
pair_lj96_cut.h
|
…
|
|
|
pair_lj_cubic.cpp
|
correct the inner loop range for resetting cutoffs when redefining a pair style
|
2017-05-16 00:26:18 -04:00 |
|
pair_lj_cubic.h
|
…
|
|
|
pair_lj_cut.cpp
|
correct the inner loop range for resetting cutoffs when redefining a pair style
|
2017-05-16 00:26:18 -04:00 |
|
pair_lj_cut.h
|
…
|
|
|
pair_lj_cut_coul_cut.cpp
|
correct the inner loop range for resetting cutoffs when redefining a pair style
|
2017-05-16 00:26:18 -04:00 |
|
pair_lj_cut_coul_cut.h
|
…
|
|
|
pair_lj_cut_coul_debye.cpp
|
…
|
|
|
pair_lj_cut_coul_debye.h
|
…
|
|
|
pair_lj_cut_coul_dsf.cpp
|
correct the inner loop range for resetting cutoffs when redefining a pair style
|
2017-05-16 00:26:18 -04:00 |
|
pair_lj_cut_coul_dsf.h
|
…
|
|
|
pair_lj_expand.cpp
|
correct the inner loop range for resetting cutoffs when redefining a pair style
|
2017-05-16 00:26:18 -04:00 |
|
pair_lj_expand.h
|
…
|
|
|
pair_lj_gromacs.cpp
|
correct the inner loop range for resetting cutoffs when redefining a pair style
|
2017-05-16 00:26:18 -04:00 |
|
pair_lj_gromacs.h
|
…
|
|
|
pair_lj_gromacs_coul_gromacs.cpp
|
add error location propagation to force->bounds() and force->boundsbig()
|
2016-10-26 15:53:02 -04:00 |
|
pair_lj_gromacs_coul_gromacs.h
|
…
|
|
|
pair_lj_smooth.cpp
|
correct the inner loop range for resetting cutoffs when redefining a pair style
|
2017-05-16 00:26:18 -04:00 |
|
pair_lj_smooth.h
|
…
|
|
|
pair_lj_smooth_linear.cpp
|
correct the inner loop range for resetting cutoffs when redefining a pair style
|
2017-05-16 00:26:18 -04:00 |
|
pair_lj_smooth_linear.h
|
alias pair style lj/sf to lj/smooth/linear and remove/update related files
|
2017-06-06 17:26:06 -04:00 |
|
pair_mie_cut.cpp
|
correct the inner loop range for resetting cutoffs when redefining a pair style
|
2017-05-16 00:26:18 -04:00 |
|
pair_mie_cut.h
|
…
|
|
|
pair_morse.cpp
|
correct the inner loop range for resetting cutoffs when redefining a pair style
|
2017-05-16 00:26:18 -04:00 |
|
pair_morse.h
|
Ported Morse to KOKKOS
|
2017-02-01 17:45:21 +01:00 |
|
pair_soft.cpp
|
correct the inner loop range for resetting cutoffs when redefining a pair style
|
2017-05-16 00:26:18 -04:00 |
|
pair_soft.h
|
…
|
|
|
pair_table.cpp
|
protect PairTable dtor with copymode
|
2017-01-05 15:38:45 -07:00 |
|
pair_table.h
|
make PairTable::allocate() virtual
|
2017-01-05 20:46:05 -07:00 |
|
pair_yukawa.cpp
|
correct the inner loop range for resetting cutoffs when redefining a pair style
|
2017-05-16 00:26:18 -04:00 |
|
pair_yukawa.h
|
…
|
|
|
pair_zbl.cpp
|
add error location propagation to force->bounds() and force->boundsbig()
|
2016-10-26 15:53:02 -04:00 |
|
pair_zbl.h
|
…
|
|
|
pair_zero.cpp
|
add error location propagation to force->bounds() and force->boundsbig()
|
2016-10-26 15:53:02 -04:00 |
|
pair_zero.h
|
…
|
|
|
pointers.h
|
Refactor PYTHON package and wrapper classes
|
2017-04-11 21:22:30 -04:00 |
|
procmap.cpp
|
Spelling fixes in source files
|
2017-03-05 18:30:39 -05:00 |
|
procmap.h
|
…
|
|
|
python.cpp
|
implement functions to execute arbitrary python code from strings or files and recast the python source keyword through using them.
|
2017-05-11 22:39:08 -04:00 |
|
python.h
|
implement functions to execute arbitrary python code from strings or files and recast the python source keyword through using them.
|
2017-05-11 22:39:08 -04:00 |
|
random_mars.cpp
|
NULLed ptrs in files
|
2016-11-07 16:07:37 +01:00 |
|
random_mars.h
|
…
|
|
|
random_park.cpp
|
…
|
|
|
random_park.h
|
…
|
|
|
rcb.cpp
|
patch 17Mar17
|
2017-03-17 11:29:23 -06:00 |
|
rcb.h
|
change to RCB cuts in load-balancing commands, also a new option for fix halt
|
2017-03-10 15:55:07 -07:00 |
|
read_data.cpp
|
change the handling of reading "extra XXX per atom", so that the final choice is the larger of the value in the file and the keyword
|
2017-06-29 16:09:23 -04:00 |
|
read_data.h
|
consolidate and update error message and read_data documentation for the updated read_data command
|
2017-06-29 16:30:49 -04:00 |
|
read_dump.cpp
|
add fix mscg command, example, lib
|
2017-01-09 13:36:40 -07:00 |
|
read_dump.h
|
…
|
|
|
read_restart.cpp
|
…
|
|
|
read_restart.h
|
…
|
|
|
reader.cpp
|
…
|
|
|
reader.h
|
…
|
|
|
reader_native.cpp
|
add fix mscg command, example, lib
|
2017-01-09 13:36:40 -07:00 |
|
reader_native.h
|
…
|
|
|
reader_xyz.cpp
|
…
|
|
|
reader_xyz.h
|
…
|
|
|
region.cpp
|
fix spring doc page update
|
2017-01-17 09:02:56 -07:00 |
|
region.h
|
new library functions
|
2016-10-27 09:34:04 -06:00 |
|
region_block.cpp
|
changes for next patch, 2d disc options for spheres, fix external upgrade, bug fixes for fix ave/chunk for density calcs, Aidan doc page citation deconvolution
|
2017-03-21 08:56:37 -06:00 |
|
region_block.h
|
new fix wall/gran/region command, REBO bug fix, new example log files
|
2016-10-06 15:47:41 -06:00 |
|
region_cone.cpp
|
whitespace cleanup
|
2016-10-24 17:13:21 -04:00 |
|
region_cone.h
|
new fix wall/gran/region command, REBO bug fix, new example log files
|
2016-10-06 15:47:41 -06:00 |
|
region_cylinder.cpp
|
NULLed ptrs in files
|
2016-11-07 16:07:37 +01:00 |
|
region_cylinder.h
|
Spelling fixes in source files
|
2017-03-05 18:30:39 -05:00 |
|
region_intersect.cpp
|
NULLed ptrs in files
|
2016-11-07 16:07:37 +01:00 |
|
region_intersect.h
|
bug fix for fix GCMC w/ fix shake, enhance of fix wall/gran/region with restarting
|
2016-10-13 16:55:53 -06:00 |
|
region_plane.cpp
|
new fix wall/gran/region command, REBO bug fix, new example log files
|
2016-10-06 15:47:41 -06:00 |
|
region_plane.h
|
…
|
|
|
region_prism.cpp
|
new fix wall/gran/region command, REBO bug fix, new example log files
|
2016-10-06 15:47:41 -06:00 |
|
region_prism.h
|
new fix wall/gran/region command, REBO bug fix, new example log files
|
2016-10-06 15:47:41 -06:00 |
|
region_sphere.cpp
|
whitespace cleanup
|
2016-10-24 17:13:21 -04:00 |
|
region_sphere.h
|
Spelling fixes in source files
|
2017-03-05 18:30:39 -05:00 |
|
region_union.cpp
|
NULLed ptrs in files
|
2016-11-07 16:07:37 +01:00 |
|
region_union.h
|
bug fix for fix GCMC w/ fix shake, enhance of fix wall/gran/region with restarting
|
2016-10-13 16:55:53 -06:00 |
|
replicate.cpp
|
…
|
|
|
replicate.h
|
…
|
|
|
rerun.cpp
|
Fix more typos in src files
|
2017-03-07 00:55:01 -05:00 |
|
rerun.h
|
…
|
|
|
respa.cpp
|
fix gcmc updates from Aidan, trimming of output for replica commands
|
2017-04-11 08:35:09 -06:00 |
|
respa.h
|
fix gcmc updates from Aidan, trimming of output for replica commands
|
2017-04-11 08:35:09 -06:00 |
|
run.cpp
|
pair TIP4P bug fix for cutoffs >> box size
|
2017-01-06 09:57:27 -07:00 |
|
run.h
|
Fix typos in src files
|
2017-03-05 21:03:40 -05:00 |
|
set.cpp
|
Merge pull request #510 from akohlmey/collected-small-changes
|
2017-06-15 11:12:14 -06:00 |
|
set.h
|
changes for next patch, 2d disc options for spheres, fix external upgrade, bug fixes for fix ave/chunk for density calcs, Aidan doc page citation deconvolution
|
2017-03-21 08:56:37 -06:00 |
|
special.cpp
|
change ring communication API to no longer require a static variable pointing to 'this' of the caller
|
2017-06-14 17:01:06 -04:00 |
|
special.h
|
change ring communication API to no longer require a static variable pointing to 'this' of the caller
|
2017-06-14 17:01:06 -04:00 |
|
suffix.h
|
changes to imbalance weight factors
|
2016-10-05 10:33:39 -06:00 |
|
thermo.cpp
|
MAINT: DumpNetCDF and DumpNetCDFMPIIO need access to thermo output.
|
2017-06-08 23:18:54 +02:00 |
|
thermo.h
|
MAINT: DumpNetCDF and DumpNetCDFMPIIO need access to thermo output.
|
2017-06-08 23:18:54 +02:00 |
|
timer.cpp
|
reapply changes to the timer class that got lost somehow
|
2016-10-18 14:05:08 -04:00 |
|
timer.h
|
reapply changes to the timer class that got lost somehow
|
2016-10-18 14:05:08 -04:00 |
|
universe.cpp
|
initialize 'nper'
|
2016-11-11 07:47:42 -05:00 |
|
universe.h
|
…
|
|
|
update.cpp
|
use CHARMM energy conversion factor with new CHARMM pair styles
|
2017-06-22 09:15:15 -06:00 |
|
update.h
|
changes to imbalance weight factors
|
2016-10-05 10:33:39 -06:00 |
|
variable.cpp
|
Refactor PYTHON package and wrapper classes
|
2017-04-11 21:22:30 -04:00 |
|
variable.h
|
Refactor PYTHON package and wrapper classes
|
2017-04-11 21:22:30 -04:00 |
|
velocity.cpp
|
apply test for overlap with rigid bodies to set and velocity command
|
2017-06-05 13:06:53 -04:00 |
|
velocity.h
|
…
|
|
|
verlet.cpp
|
fix gcmc updates from Aidan, trimming of output for replica commands
|
2017-04-11 08:35:09 -06:00 |
|
verlet.h
|
fix gcmc updates from Aidan, trimming of output for replica commands
|
2017-04-11 08:35:09 -06:00 |
|
version.h
|
patch 6Jul17
|
2017-07-06 13:58:26 -06:00 |
|
write_coeff.cpp
|
…
|
|
|
write_coeff.h
|
…
|
|
|
write_data.cpp
|
Revert "added feature to write_data.cpp to support "extra bonds" (angles,dihedrals,impropers,special)."
|
2017-06-28 17:48:32 -07:00 |
|
write_data.h
|
…
|
|
|
write_dump.cpp
|
added LAST option to dump_modify thresh, more restart info printed out to screen
|
2016-10-11 12:39:52 -06:00 |
|
write_dump.h
|
…
|
|
|
write_restart.cpp
|
minor whitespace cleanup
|
2017-06-06 17:26:18 -04:00 |
|
write_restart.h
|
…
|
|
