308dac6821
fix force->bounds() bug and remove dead code
2018-05-11 15:54:51 -04:00
c3cc07bd3d
truncate filename path to a segment starting with 'src/'
...
this will trim warnings and error messages when compiling using the CMake
build system, which uses full paths. as a bonus,one can now see, if a
source is taken from a package or not.
2018-05-11 13:52:34 -04:00
9674512997
new dihedral table/cut command
2018-05-11 07:36:40 -06:00
f864584bce
correct small bugs found by coverity scan static code analysis
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- in fix rigid, rigid/small, and poems, a string argument was
incorrectly assigned to a %d format
- plug two small memory leaks in fix bond/react
2018-05-11 00:43:09 -04:00
075598b405
port dump_modify maxfiles option to COMPRESS and MPIIO package
2018-05-10 23:44:27 -04:00
7780d92823
implement 'dump_modify maxfiles' feature as discussed
2018-05-10 23:25:26 -04:00
5dafd03d1f
Various fixes to fix/wall/gran DMT
2018-05-10 13:56:02 -06:00
863a85353a
type reassignment bugfix for edge atoms
2018-05-09 23:55:04 -06:00
6226ec8831
import enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER} from pair.h
2018-05-10 01:32:57 -04:00
1224296365
move enum{INT,DOUBLE,STRING,BIGINT}; to Dump class in dump.h
2018-05-10 01:09:04 -04:00
71e1867dd2
move enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; to Comm class
2018-05-10 00:50:20 -04:00
3682bc47c2
move enum{NO_REMAP,X_REMAP,V_REMAP} to Domain class in domain.h
2018-05-10 00:20:10 -04:00
b6a8168e3f
fix bug in procmap Comm::MULTIPLE import
2018-05-10 00:02:12 -04:00
71fce2e413
move enum{SINGLE,MULTI} and enum{MULTIPLE} to Comm in comm.h
2018-05-09 23:57:24 -04:00
994fd2af0e
move enum{NSQ,BIN,MULTI} to the Neighbor class in neighbor.h
2018-05-09 23:46:09 -04:00
d8138a5b4c
move enum{IGNORE,WARN,ERROR) into Thermo class and use Thermo:: namespace to reference it
2018-05-09 18:11:31 -04:00
a7a83b118d
update dependencies for USER-CGSDK package. make script permissions consistent
2018-05-09 16:13:54 -04:00
8697cac6aa
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
2018-05-09 16:06:37 -04:00
96c5c92b1a
USER-DPD: bugfix for AtomVecDPD::unpack_restart() and the Kokkos version
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Also, cleaned up UCG_MASK and UCGNEW_MASK usage in atom_vec_dpd_kokkos.cpp
Fixes a crash when using the python interface on a 2nd LAMMPS invocation
when using the restart (or replicate) commands, because of garbage
in the uCG and uCGnew arrays leftover from the previous LAMMPS invocation.
2018-05-09 15:00:10 -05:00
793260f227
consistency tweak to package LATTE Install.sh file
2018-05-09 11:47:57 -06:00
e5a589e05a
Merge pull request #898 from robeme/fix_restrain_individual_energies
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Output individual energies in fix restrain
2018-05-09 11:43:52 -06:00
dc8e141501
Merge pull request #896 from akohlmey/cplusplus-compliance-lib
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C++ style header includes and C++ standard conforming code changes in lib folder
2018-05-09 11:43:03 -06:00
9f03a6798f
Merge pull request #880 from stanmoore1/kk_dep
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Remove Kokkos deprecated code
2018-05-09 11:41:25 -06:00
b4e5828a60
Update fix_restrain.cpp
2018-05-08 15:36:32 -04:00
8705ea9fc5
replace pointless use of strncat() emulating strcat() with plain strcat()
2018-05-08 08:49:05 -04:00
16697fc4cb
forgot to reduce energies
2018-05-08 10:46:41 +02:00
6960529594
set appropriate flags for computing a vector in constructor of fix restrain
2018-05-08 10:02:10 +02:00
c9817b0db9
update src/.gitignore
2018-05-08 00:33:27 -04:00
cde6e9b7c4
Fix CUDA issue in pair_exp6_rx_kokkos
2018-05-07 15:51:15 -06:00
bfdfd36c1c
Merge pull request #894 from akohlmey/cplusplus-clang-fixes
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More fixes to conform with C++ standards as indicated by Clang
2018-05-07 14:53:43 -06:00
a4759210a8
Merge pull request #893 from ohenrich/user-cgdna
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Docs update and journal reference for USER-CGDNA package
2018-05-07 14:39:32 -06:00
7fed6c7e4c
Merge pull request #634 from craabreu/master
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Computation of forces/torques on rigid bodies moved to post_force
2018-05-07 14:39:10 -06:00
82217001c8
must use fabs() on doubles, not abs(), to avoid ambiguity
2018-05-07 15:56:35 -04:00
b2370b6986
use correct namespace when instantiating IntelBuffers;
2018-05-07 15:49:51 -04:00
624173d25a
Merge branch 'master' into kk_dep
2018-05-07 13:42:33 -06:00
74fbb84b8c
Merge pull request #878 from jrgissing/group_extract
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Group extract
2018-05-07 11:45:37 -06:00
fcdcdb3286
Merge branch 'master' into user-cgdna
2018-05-07 18:19:24 +01:00
722549965e
Added reference to implementation paper
2018-05-07 18:13:18 +01:00
ca96a7ab05
Merge pull request #891 from akohlmey/collected-small-changes
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Collected small changes, fixes and updates
2018-05-07 10:43:19 -06:00
8ec033e823
Merge pull request #889 from akohlmey/cplusplus-compliance
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Collected changes to restore C++ standard compliance
2018-05-07 10:42:22 -06:00
a7c9418629
Merge pull request #890 from jrgissing/bond_react_final_touches
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bond/react final touches
2018-05-07 10:37:47 -06:00
bc0c405bfa
Merge pull request #887 from akohlmey/create-bonds-single-bugfix
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Fix bug in create_bonds single/bond
2018-05-07 10:37:00 -06:00
d9d33ac766
add ability to set multiplicity for dihedrals with fix restrain
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this introduces an optional keyword, so backward compatibility is preserved.
this closes #884
2018-05-07 07:23:29 -04:00
d51745fd27
whitespace cleanup
2018-05-07 07:23:29 -04:00
c3588f08b7
provide keyword/value option to compute ackland/atom for selecting legacy or current variant of implementation
2018-05-07 07:23:29 -04:00
ecfe5c8373
use american spelling of neighbor consistently in docs and code comments
2018-05-07 07:23:29 -04:00
009666d9a5
need to ignore pair style kim in src/
2018-05-07 07:23:29 -04:00
934f825388
update USER-INTEL Install.sh script and dependency handling
2018-05-07 07:23:29 -04:00
14588f6242
remove dead code and fix compilation for fix mscg
2018-05-07 07:23:29 -04:00
941d289a69
cosmetic changes to avoid compiler warnings
2018-05-06 10:54:34 -04:00
