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5c01c5c4af
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make internal name for test consistent with external name
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2020-06-02 07:41:10 -04:00 |
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b9cec30c2b
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add test for exceptions with incompatible format
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2020-06-01 22:18:45 -04:00 |
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c6d04343e3
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add tests for custom large integer type conversions
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2020-06-01 19:09:27 -04:00 |
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644ef3da4c
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add LAMMPS copyright header
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2020-06-01 19:08:59 -04:00 |
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005fe9db8b
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add initial unit test for {fmt} testing only conversions frequently used by LAMMPS
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2020-06-01 17:50:00 -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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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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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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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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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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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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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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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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2632d30970
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Update pair gw
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2020-05-28 15:44:53 -04:00 |
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f5d8417d96
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Update pair tersoff zbl
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2020-05-28 10:36:20 -04:00 |
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c0324e55ad
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Update pair tersoff mod c
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2020-05-28 10:06:43 -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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8329a5498b
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Move NPARAMS_PER_LINE to parent classes
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2020-05-28 09:48:34 -04:00 |
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2eaf710488
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Hide stdout during tests
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2020-05-28 08:01:54 -04:00 |
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2710a22574
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Merge branch 'master' into tokenizer
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2020-05-28 07:33:10 -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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507064d45d
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Add Tersoff potential file read test
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2020-05-27 13:13:50 -04:00 |
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