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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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c34501c137
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Merge pull request #2116 from jdevemy/master
Test to avoid bad delete and Seg Fault
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2020-05-29 11:34:14 -04:00 |
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1984092135
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Test to avoid bad delete and Seg Fault
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2020-05-29 15:25:05 +02:00 |
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2a4bd9ef53
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small tweaks and documentation update to coverage cleaning targets
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2020-05-29 08:33:34 -04:00 |
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7bcf50b129
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mention reset_coverage data
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2020-05-29 08:26:26 -04:00 |
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c2ab177c3a
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add some explanations and figures for code coverage
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2020-05-29 08:24:05 -04:00 |
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30020594df
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add custom target to remove/reset collected coverage data
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2020-05-29 08:23:25 -04:00 |
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0c503ab122
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Move coverage html into folder
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2020-05-29 08:23:08 -04:00 |
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99c0c1ace1
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simplify parsing of equilibrium data
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2020-05-29 08:22:34 -04:00 |
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7d62fd5106
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remove debug code
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2020-05-29 08:22:23 -04:00 |
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797ba373c4
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simplify reading key/value pairs from string
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2020-05-28 22:38:23 -04:00 |
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08ee1cb4fa
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add single test to angle_style, add support for equilibrium data
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2020-05-28 22:38:07 -04:00 |
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47e4da4903
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add support for writing/reading equilibrium bond/angle data
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2020-05-28 22:20:43 -04:00 |
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6ed4103365
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synchronize flow of control and formatting between pair_style, bond_style and angle_style
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2020-05-28 21:11:38 -04:00 |
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9fc6abb2ef
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add tests for pair style polymorphic
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2020-05-28 20:43:26 -04:00 |
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5a4bbcc37a
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Update pair vashishta
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2020-05-28 16:17:15 -04:00 |
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cadc374e0b
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Update pair nb3b harmonic
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2020-05-28 16:05:56 -04:00 |
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e206647717
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Update pair gw zbl
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2020-05-28 15:56:36 -04:00 |
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607581e7f3
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Use correct error function
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2020-05-28 15:53:33 -04:00 |
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2632d30970
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Update pair gw
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2020-05-28 15:44:53 -04:00 |
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7d61fbc68b
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Update pair adp
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2020-05-28 15:08:48 -04:00 |
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5bdc3e9f84
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Remove unused PairEAM::grab
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2020-05-28 14:37:52 -04:00 |
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