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21155 Commits

Author SHA1 Message Date
Axel Kohlmeyer 9bf47cd9f3
make KOKKOS library compilation compatible with mode=shared 2020-06-05 13:58:11 -04:00
Axel Kohlmeyer 78468f41d5
make definition consistent and silence a whole bunch of warnings from recent clang versions 2020-06-05 11:52:06 -04:00
Axel Kohlmeyer c22aee142d
remove unused variable 2020-06-04 13:31:30 -04:00
Axel Kohlmeyer 98f8b9632d
avoid division by zero when reading tersoff potentials with powern == 0.0 2020-06-04 11:01:56 -04:00
Axel Kohlmeyer 98e2e34a36
fix division by zero issue in pair style bop 2020-06-03 14:12:42 -04:00
Axel Kohlmeyer 9e8ce240a0
Merge pull request #2124 from sachu92/fix_controller_process_variable_fix 
Parsing of process variable in fix controller corrected
 2020-06-03 13:44:24 -04:00
Sachin Krishnan TV aacb964888 Parsing of process variable in fix controller corrected 2020-06-03 11:25:45 +02:00
Axel Kohlmeyer 981cfd42f6
Merge pull request #2120 from lammps/next_lammps_version 
Update version strings for the next patch release
 2020-06-01 15:08:09 -04:00
Axel Kohlmeyer 5193ee7035
Merge pull request #2106 from jrgissing/bond/react-molecule-fragment-support 
Bond/react: molecule fragment support
 2020-06-01 14:42:14 -04:00
Axel Kohlmeyer 1ca236da7e
Merge pull request #2119 from akohlmey/more-test-files 
More unit test files
 2020-06-01 10:21:23 -04:00
Axel Kohlmeyer b81826131b
Merge branch 'master' into bond/react-molecule-fragment-support 2020-05-31 16:34:41 -04:00
Axel Kohlmeyer 09ce0d1198
rephrase to use more common term 2020-05-31 16:33:37 -04:00
Axel Kohlmeyer e449cdf924
Merge pull request #2103 from lammps/add-fmt-lib 
Use {fmt} in LAMMPS to simplify formatted output
 2020-05-31 12:02:15 -04:00
Axel Kohlmeyer acf280811a
step version strings for next patch release 2020-05-31 11:14:50 -04:00
Axel Kohlmeyer 7ab55a868f
remove unneeded justification marker 2020-05-31 10:45:32 -04:00
Axel Kohlmeyer 88cedc2784
add a bunch of tests for utils::strmatch() 2020-05-31 10:36:44 -04:00
Axel Kohlmeyer 4a21ad7b3d
expand tests for valid and invalid numbers 2020-05-31 10:14:09 -04:00
Axel Kohlmeyer f5be01e4f1
sync with header 2020-05-31 10:05:39 -04:00
Axel Kohlmeyer 89bffb2ee9
add extra parenthesis to indicate that assignment is intentional in logical expression 2020-05-31 10:05:22 -04:00
Axel Kohlmeyer 4f169e99e6
silence compiler warnings: const has no effect on return type 2020-05-31 09:49:22 -04:00
Axel Kohlmeyer ee90796679
Merge branch 'master' into add-fmt-lib 
# Conflicts:
#	src/lammps.cpp
#	src/utils.cpp
 2020-05-31 09:45:54 -04:00
Axel Kohlmeyer 7ebad52727
add tests for a bunch of coulomb only pair styles 2020-05-31 09:26:54 -04:00
Axel Kohlmeyer 633b66d4c9
correct forces in single function and simplify a little 2020-05-31 09:26:26 -04:00
Axel Kohlmeyer 661b0ee8b2
cannot compare Pair::compute() vs. Pair::single for styles with coul/dsf or coul/wolf due to missing self energy 2020-05-31 09:25:50 -04:00
Axel Kohlmeyer 64b684eec3
add tests for a whole bunch of CHARMM pair styles 2020-05-31 08:34:25 -04:00
Axel Kohlmeyer 1493ae5c87
correct force calculation in lj/charmm/coul/msm/omp 2020-05-31 08:33:26 -04:00
Axel Kohlmeyer a820b7d3fc
fix bug in r-RESPA neighborlist setup for lj/charmmfsw/coul/long 2020-05-31 08:33:05 -04:00
Axel Kohlmeyer f7a0f6671c
fix factor 0.5 bug in lj/charmm/coul/charmm/implicit/omp 2020-05-31 07:19:36 -04:00
Axel Kohlmeyer eb60b049fc
add endpoint gradients for two bond tables 2020-05-30 21:49:42 -04:00
Axel Kohlmeyer 91272e7654
output endpoint gradient for some angle tabulations 2020-05-30 21:36:47 -04:00
Axel Kohlmeyer bb8f6e94d3
Merge pull request #2113 from rbberger/tokenizer 
Refactoring to reduce strtok usage
 2020-05-30 21:13:12 -04:00
Axel Kohlmeyer 0f6e963058
add a whole bunch of angle style tests 2020-05-30 21:10:48 -04:00
Axel Kohlmeyer 69ba5ea9f0
use a smaller bond table 2020-05-30 21:05:03 -04:00
Axel Kohlmeyer 814082a23b
Merge pull request #2105 from ndtrung81/rigid-nve-norot 
Fixed an issue with fix rigid/nve for bodies with very small values of inertia moments
 2020-05-30 19:49:08 -04:00
Axel Kohlmeyer f33584cfb2
fix missing factor of 2 bug in single function 2020-05-30 18:37:54 -04:00
Axel Kohlmeyer f4431d0525
remove dead code 2020-05-30 18:00:23 -04:00
Axel Kohlmeyer bd4d4bc015
update bond/angle yaml files for changed equilibrium keyword syntax 2020-05-30 17:51:29 -04:00
Axel Kohlmeyer 1042e16423
change format for equilibrium values and update writer and reader code, so it will become compatible with class2 angles/dihedrals/impropers 2020-05-30 17:50:38 -04:00
Axel Kohlmeyer 07163a710a
correct bond table coefficients to find the table file 2020-05-30 17:22:33 -04:00
Axel Kohlmeyer e32409d32c
add tests for most bond styles except FENE type bonds 2020-05-30 10:44:40 -04:00
Axel Kohlmeyer 1452e6dfca
reduce displacements in single test for pair styles 2020-05-30 10:23:52 -04:00
Axel Kohlmeyer 4c0ce402c1
fix bug in bond style gromos/omp 2020-05-30 10:23:25 -04:00
ndtrung fac897587f Checked for zero inertia moments in a simpler way, similar to what is done in mq_to_omega() 2020-05-30 07:42:34 -05:00
Richard Berger 2b960d94ec
Fix pair_comb3 2020-05-30 08:01:39 -04:00
Axel Kohlmeyer 1ec179e80a
add a few more test inputs 2020-05-29 23:47:15 -04:00
Axel Kohlmeyer 43171052d5
fix multiple bugs in pair style tester for Pair::single() 2020-05-29 23:46:37 -04:00
Axel Kohlmeyer 8409e9d2be
Merge pull request #2118 from akohlmey/pair-hybrid-better-check 
Better argument parsing of pair style hybrid
 2020-05-29 22:54:34 -04:00
Axel Kohlmeyer 549ffda4d8
implement better pair style name detection in pair style hybrid arguments 2020-05-29 20:52:21 -04:00
Richard Berger 40cf106b8f
Fix segfault when running with MPI 2020-05-29 19:57:47 -04:00
Richard Berger 7a9590f007
More whitespace 2020-05-29 18:04:20 -04:00