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981cfd42f6
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Merge pull request #2120 from lammps/next_lammps_version
Update version strings for the next patch release
patch_2Jun2020
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2020-06-01 15:08:09 -04:00 |
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5193ee7035
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Merge pull request #2106 from jrgissing/bond/react-molecule-fragment-support
Bond/react: molecule fragment support
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2020-06-01 14:42:14 -04:00 |
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1ca236da7e
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Merge pull request #2119 from akohlmey/more-test-files
More unit test files
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2020-06-01 10:21:23 -04:00 |
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b81826131b
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Merge branch 'master' into bond/react-molecule-fragment-support
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2020-05-31 16:34:41 -04:00 |
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09ce0d1198
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rephrase to use more common term
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2020-05-31 16:33:37 -04:00 |
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e449cdf924
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Merge pull request #2103 from lammps/add-fmt-lib
Use {fmt} in LAMMPS to simplify formatted output
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2020-05-31 12:02:15 -04:00 |
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acf280811a
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step version strings for next patch release
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2020-05-31 11:14:50 -04:00 |
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7ab55a868f
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remove unneeded justification marker
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2020-05-31 10:45:32 -04:00 |
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88cedc2784
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add a bunch of tests for utils::strmatch()
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2020-05-31 10:36:44 -04:00 |
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4a21ad7b3d
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expand tests for valid and invalid numbers
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2020-05-31 10:14:09 -04:00 |
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f5be01e4f1
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sync with header
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2020-05-31 10:05:39 -04:00 |
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89bffb2ee9
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add extra parenthesis to indicate that assignment is intentional in logical expression
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2020-05-31 10:05:22 -04:00 |
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4f169e99e6
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silence compiler warnings: const has no effect on return type
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2020-05-31 09:49:22 -04:00 |
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ee90796679
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Merge branch 'master' into add-fmt-lib
# Conflicts:
# src/lammps.cpp
# src/utils.cpp
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2020-05-31 09:45:54 -04:00 |
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7ebad52727
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add tests for a bunch of coulomb only pair styles
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2020-05-31 09:26:54 -04:00 |
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633b66d4c9
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correct forces in single function and simplify a little
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2020-05-31 09:26:26 -04:00 |
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661b0ee8b2
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cannot compare Pair::compute() vs. Pair::single for styles with coul/dsf or coul/wolf due to missing self energy
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2020-05-31 09:25:50 -04:00 |
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64b684eec3
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add tests for a whole bunch of CHARMM pair styles
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2020-05-31 08:34:25 -04:00 |
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1493ae5c87
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correct force calculation in lj/charmm/coul/msm/omp
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2020-05-31 08:33:26 -04:00 |
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a820b7d3fc
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fix bug in r-RESPA neighborlist setup for lj/charmmfsw/coul/long
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2020-05-31 08:33:05 -04:00 |
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f7a0f6671c
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fix factor 0.5 bug in lj/charmm/coul/charmm/implicit/omp
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2020-05-31 07:19:36 -04:00 |
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eb60b049fc
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add endpoint gradients for two bond tables
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2020-05-30 21:49:42 -04:00 |
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91272e7654
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output endpoint gradient for some angle tabulations
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2020-05-30 21:36:47 -04:00 |
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bb8f6e94d3
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Merge pull request #2113 from rbberger/tokenizer
Refactoring to reduce strtok usage
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2020-05-30 21:13:12 -04:00 |
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0f6e963058
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add a whole bunch of angle style tests
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2020-05-30 21:10:48 -04:00 |
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69ba5ea9f0
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use a smaller bond table
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2020-05-30 21:05:03 -04:00 |
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814082a23b
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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
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2020-05-30 19:49:08 -04:00 |
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f33584cfb2
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fix missing factor of 2 bug in single function
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2020-05-30 18:37:54 -04:00 |
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f4431d0525
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remove dead code
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2020-05-30 18:00:23 -04:00 |
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bd4d4bc015
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update bond/angle yaml files for changed equilibrium keyword syntax
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2020-05-30 17:51:29 -04:00 |
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1042e16423
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change format for equilibrium values and update writer and reader code, so it will become compatible with class2 angles/dihedrals/impropers
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2020-05-30 17:50:38 -04:00 |
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07163a710a
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correct bond table coefficients to find the table file
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2020-05-30 17:22:33 -04:00 |
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e32409d32c
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add tests for most bond styles except FENE type bonds
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2020-05-30 10:44:40 -04:00 |
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1452e6dfca
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reduce displacements in single test for pair styles
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2020-05-30 10:23:52 -04:00 |
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4c0ce402c1
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fix bug in bond style gromos/omp
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2020-05-30 10:23:25 -04:00 |
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fac897587f
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Checked for zero inertia moments in a simpler way, similar to what is done in mq_to_omega()
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2020-05-30 07:42:34 -05:00 |
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2b960d94ec
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Fix pair_comb3
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2020-05-30 08:01:39 -04:00 |
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1ec179e80a
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add a few more test inputs
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2020-05-29 23:47:15 -04:00 |
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43171052d5
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fix multiple bugs in pair style tester for Pair::single()
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2020-05-29 23:46:37 -04:00 |
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8409e9d2be
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Merge pull request #2118 from akohlmey/pair-hybrid-better-check
Better argument parsing of pair style hybrid
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2020-05-29 22:54:34 -04:00 |
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549ffda4d8
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implement better pair style name detection in pair style hybrid arguments
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2020-05-29 20:52:21 -04:00 |
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40cf106b8f
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Fix segfault when running with MPI
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2020-05-29 19:57:47 -04:00 |
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7a9590f007
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More whitespace
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2020-05-29 18:04:20 -04:00 |
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636a1bffe3
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Fix whitespace
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2020-05-29 17:25:41 -04:00 |
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447784212a
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Remove d0 in float numbers in ffield.comb
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2020-05-29 17:14:41 -04:00 |
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e4d6970ac1
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Fix whitespace
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2020-05-29 16:32:17 -04:00 |
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8e1a6bc706
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Update pair polymorphic
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2020-05-29 16:12:19 -04:00 |
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d173ea4ad9
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Merge pull request #2114 from akohlmey/more-unittest-changes
More updates and corrections for unit tests
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2020-05-29 15:33:30 -04:00 |
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1375c154f9
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Update pair eim
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2020-05-29 14:58:04 -04:00 |
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10b0d60709
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Fix typo
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2020-05-29 14:56:10 -04:00 |
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