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71fce2e413
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move enum{SINGLE,MULTI} and enum{MULTIPLE} to Comm in comm.h
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2018-05-09 23:57:24 -04:00 |
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994fd2af0e
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move enum{NSQ,BIN,MULTI} to the Neighbor class in neighbor.h
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2018-05-09 23:46:09 -04:00 |
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d8138a5b4c
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move enum{IGNORE,WARN,ERROR) into Thermo class and use Thermo:: namespace to reference it
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2018-05-09 18:11:31 -04:00 |
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a7a83b118d
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update dependencies for USER-CGSDK package. make script permissions consistent
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2018-05-09 16:13:54 -04:00 |
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8697cac6aa
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make QEQ package depend on MANYBODY
the qeq/fire style depends on pair style comb,
thus QEQ needs and explicit Install.sh file and
it has to depend on MANYBODY
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2018-05-09 16:06:37 -04:00 |
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793260f227
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consistency tweak to package LATTE Install.sh file
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2018-05-09 11:47:57 -06:00 |
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e5a589e05a
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Merge pull request #898 from robeme/fix_restrain_individual_energies
Output individual energies in fix restrain
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2018-05-09 11:43:52 -06:00 |
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dc8e141501
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Merge pull request #896 from akohlmey/cplusplus-compliance-lib
C++ style header includes and C++ standard conforming code changes in lib folder
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2018-05-09 11:43:03 -06:00 |
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9f03a6798f
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Merge pull request #880 from stanmoore1/kk_dep
Remove Kokkos deprecated code
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2018-05-09 11:41:25 -06:00 |
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b4e5828a60
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Update fix_restrain.cpp
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2018-05-08 15:36:32 -04:00 |
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8705ea9fc5
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replace pointless use of strncat() emulating strcat() with plain strcat()
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2018-05-08 08:49:05 -04:00 |
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16697fc4cb
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forgot to reduce energies
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2018-05-08 10:46:41 +02:00 |
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6960529594
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set appropriate flags for computing a vector in constructor of fix restrain
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2018-05-08 10:02:10 +02:00 |
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c9817b0db9
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update src/.gitignore
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2018-05-08 00:33:27 -04:00 |
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cde6e9b7c4
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Fix CUDA issue in pair_exp6_rx_kokkos
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2018-05-07 15:51:15 -06:00 |
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bfdfd36c1c
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Merge pull request #894 from akohlmey/cplusplus-clang-fixes
More fixes to conform with C++ standards as indicated by Clang
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2018-05-07 14:53:43 -06:00 |
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a4759210a8
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Merge pull request #893 from ohenrich/user-cgdna
Docs update and journal reference for USER-CGDNA package
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2018-05-07 14:39:32 -06:00 |
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7fed6c7e4c
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Merge pull request #634 from craabreu/master
Computation of forces/torques on rigid bodies moved to post_force
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2018-05-07 14:39:10 -06:00 |
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82217001c8
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must use fabs() on doubles, not abs(), to avoid ambiguity
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2018-05-07 15:56:35 -04:00 |
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b2370b6986
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use correct namespace when instantiating IntelBuffers;
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2018-05-07 15:49:51 -04:00 |
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624173d25a
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Merge branch 'master' into kk_dep
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2018-05-07 13:42:33 -06:00 |
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74fbb84b8c
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Merge pull request #878 from jrgissing/group_extract
Group extract
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2018-05-07 11:45:37 -06:00 |
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fcdcdb3286
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Merge branch 'master' into user-cgdna
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2018-05-07 18:19:24 +01:00 |
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722549965e
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Added reference to implementation paper
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2018-05-07 18:13:18 +01:00 |
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ca96a7ab05
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Merge pull request #891 from akohlmey/collected-small-changes
Collected small changes, fixes and updates
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2018-05-07 10:43:19 -06:00 |
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8ec033e823
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Merge pull request #889 from akohlmey/cplusplus-compliance
Collected changes to restore C++ standard compliance
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2018-05-07 10:42:22 -06:00 |
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a7c9418629
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Merge pull request #890 from jrgissing/bond_react_final_touches
bond/react final touches
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2018-05-07 10:37:47 -06:00 |
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bc0c405bfa
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Merge pull request #887 from akohlmey/create-bonds-single-bugfix
Fix bug in create_bonds single/bond
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2018-05-07 10:37:00 -06:00 |
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d9d33ac766
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add ability to set multiplicity for dihedrals with fix restrain
this introduces an optional keyword, so backward compatibility is preserved.
this closes #884
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2018-05-07 07:23:29 -04:00 |
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d51745fd27
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whitespace cleanup
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2018-05-07 07:23:29 -04:00 |
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c3588f08b7
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provide keyword/value option to compute ackland/atom for selecting legacy or current variant of implementation
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2018-05-07 07:23:29 -04:00 |
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ecfe5c8373
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use american spelling of neighbor consistently in docs and code comments
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2018-05-07 07:23:29 -04:00 |
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009666d9a5
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need to ignore pair style kim in src/
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2018-05-07 07:23:29 -04:00 |
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934f825388
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update USER-INTEL Install.sh script and dependency handling
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2018-05-07 07:23:29 -04:00 |
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14588f6242
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remove dead code and fix compilation for fix mscg
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2018-05-07 07:23:29 -04:00 |
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941d289a69
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cosmetic changes to avoid compiler warnings
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2018-05-06 10:54:34 -04:00 |
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e1f9ee1347
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fix1
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2018-05-06 01:04:23 -06:00 |
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916ed71760
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fix bond/react final touches
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2018-05-06 00:34:03 -06:00 |
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9d6891823a
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some more cosmetic changes
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2018-05-05 20:38:22 -04:00 |
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e14b61e4a4
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replace variable length array with constant length through making maxLine constant
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2018-05-05 19:51:30 -04:00 |
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9acd35abe2
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another change to fix poems
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2018-05-05 10:52:39 -06:00 |
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0c53afbfcf
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more changes to fix rigid and fix poems
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2018-05-05 10:39:01 -06:00 |
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f7c37a7a98
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adapt isfinite() handling to upstream
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2018-05-05 11:46:35 -04:00 |
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095ca76b5b
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plug memory leaks in USER-BOCS
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2018-05-05 11:44:21 -04:00 |
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735bceb468
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Merge branch 'master' into USER-BOCS
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2018-05-05 10:21:21 -04:00 |
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81293b0fda
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changes to integrate USER-BOCS into LAMMPS and to closer follow the LAMMPS programming/documentation style
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2018-05-05 10:21:11 -04:00 |
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ce86ff6cd1
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add missing USER-MOFFF to Makefile and fix typo
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2018-05-05 02:15:36 -04:00 |
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36126ccb7d
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be more verbose in USER-PHONON install script when KSPACE is not installed
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2018-05-05 02:14:17 -04:00 |
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b7210e931c
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more cosmetic changes to silence pedantic warnings
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2018-05-04 22:34:20 -04:00 |
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53342a5cec
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address a few cosmetic issues flagged by -Wpedantic
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2018-05-04 22:17:25 -04:00 |
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