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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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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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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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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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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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d3e160f3d0
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tweak epsilon for gcc 10
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2020-05-28 10:00:13 -04:00 |
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51c632acd4
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increase code coverage for pair_eam_cd.cpp
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2020-05-28 06:25:35 -04:00 |
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e0ee0986fd
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tweak pair style bop unit tests to increase code coverage
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2020-05-28 06:20:22 -04:00 |
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013756bfa7
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add tests for AIREBO/REBO family of potentials
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2020-05-27 16:37:36 -04:00 |
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78ad33eb2e
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USER-INTEL tweaks for REBO family. will have to file bug reports at some point.
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2020-05-27 16:37:05 -04:00 |
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a1216c4fb2
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remove unused variable definition
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2020-05-27 13:35:17 -04:00 |
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9142d4893d
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make sure we compile and link against mpi_stubs when BUILD_MPI is disabled
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2020-05-27 13:35:07 -04:00 |
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bb57e90a27
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add test for tabulated manybody styles
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2020-05-27 12:31:19 -04:00 |
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efbf9807d1
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tests for MANYBODY almost complete
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2020-05-27 10:59:12 -04:00 |
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b5b66d0e78
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tweak bop test to run faster
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2020-05-27 08:50:20 -04:00 |
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51e3cba0ba
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tweak error margins to pass with gcc 9.x plus Release setting
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2020-05-27 06:59:58 -04:00 |
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66e34f541c
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four more
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2020-05-27 06:43:37 -04:00 |
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29bd22a7ea
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add tests for eam/cd and eim
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2020-05-26 21:08:39 -04:00 |
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7f699e9233
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fix verbosity handling issue in pair style tests
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2020-05-26 21:08:26 -04:00 |
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541ab46e97
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add tests for comb and comb3
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2020-05-26 19:58:24 -04:00 |
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151d1fb42b
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cosmetic updates
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2020-05-26 19:55:54 -04:00 |
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f1685afaa7
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correct logic and also skip for USER-OMP
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2020-05-26 18:42:47 -04:00 |
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c91cad5155
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add test for bop
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2020-05-26 18:36:33 -04:00 |
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0f8ff07da2
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skip over newton_pair == off tests if newton_pair is forced to be on
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2020-05-26 18:36:22 -04:00 |
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dff78c19aa
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add tests for pair styles adp, atm, sw and tersoff and new data/input
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2020-05-26 18:22:21 -04:00 |
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73b537f6c3
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Make sure include directories are passed to test binaries
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2020-05-21 15:06:08 -04:00 |
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4f44159d56
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add a test for r-RESPA (only with newton on and for plain styles for now)
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2020-05-21 11:17:49 -04:00 |
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0788a8ee4f
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only collect the per-atom data specific to this test to compare against total pe.
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2020-05-21 11:06:11 -04:00 |
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b8544de37b
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tweak error margin
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2020-05-21 01:30:04 -04:00 |
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f9e57392f3
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properly honor verbose/no-verbose run flag
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2020-05-21 01:14:02 -04:00 |
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8bc2c4748c
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add option to test main program to override the value of the INPUT_FOLDER variable
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2020-05-20 15:23:32 -04:00 |
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917b7dd4fa
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move definition of the INPUT_FOLDER variable from header to implementation file
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2020-05-20 15:22:43 -04:00 |
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2536076ce9
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cosmetic changes for consistent source formatting
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2020-05-20 07:40:37 -04:00 |
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2712a20f91
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build common unit test sources into a static library and link with it
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2020-05-20 07:32:32 -04:00 |
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76fb797264
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Simplify tests
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2020-05-20 04:12:48 -04:00 |
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5533b9233f
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Fix indentation
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2020-05-20 02:48:02 -04:00 |
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ad6ae7317e
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Use std::make_pair
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2020-05-20 02:45:16 -04:00 |
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