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05319cae66
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updates for using {fmt} and reordering of include statements exposing hidden includes
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2020-06-15 16:55:38 -04:00 |
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05d1924d62
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update for using {fmt}
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2020-06-15 16:48:20 -04:00 |
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14c22a004a
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Merge branch 'master' into use-clang-format-demo
# Conflicts:
# unittest/force-styles/pair_style.cpp
# unittest/utils/test_utils.cpp
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2020-06-15 16:14:13 -04:00 |
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149571873f
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avoid illegal read after delete
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2020-06-14 19:35:09 -04:00 |
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7d9e0076c7
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update some test yaml files
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2020-06-14 17:01:28 -04:00 |
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8739067593
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implement method to pass command line flags to test programs when run through ctest
based on the suggestion at: https://stackoverflow.com/questions/28812533/how-to-pass-command-line-arguments-in-ctest-at-runtime
but customized for the force-style tests
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2020-06-13 11:19:56 -04:00 |
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0e708469b6
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add unittest for ErrorStats class
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2020-06-13 02:49:12 -04:00 |
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d5d28bcbd2
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use fmt::format() for error_stats output.
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2020-06-13 02:11:21 -04:00 |
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9c3d108bbc
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enable aligning consecutive assignments
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2020-06-13 02:05:13 -04:00 |
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3db944decc
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apply clang-format settings to the c++ sources in the unittest tree
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2020-06-13 01:54:58 -04:00 |
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448bccd138
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tweak test epsilons so they pass with -DLAMMPS_BIGBIG
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2020-06-07 22:20:46 -04:00 |
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2fd3d21414
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add tests for pair style table
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2020-06-02 17:12:52 -04:00 |
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886a950fd6
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silence compiler warning in test programs
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2020-06-01 17:49:05 -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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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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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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