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6d725c9b1c
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Merge pull request #2287 from akohlmey/lattice-region-tester
Add unittest tool for lattice and region (/w create_box/create_atoms)
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2020-08-13 11:47:08 -04:00 |
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ba793f2e56
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add region tests and a few more death tests for lattice commands
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2020-08-12 22:16:50 -04:00 |
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6eb6ab308b
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more tests for lattice command failures
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2020-08-12 22:16:50 -04:00 |
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f8c7c13168
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complete lattice testers and start with regions+lattice+create_atoms
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2020-08-12 22:16:50 -04:00 |
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1cd2dfee3f
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add more lattices
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2020-08-12 22:16:50 -04:00 |
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7e558e4628
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add tester tool for lattice and region commands
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2020-08-12 22:16:49 -04:00 |
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5050538d59
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add tests for addforce and aveforce fixes
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2020-08-11 21:00:16 -04:00 |
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4cfc920d65
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remove unused variable
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2020-08-11 19:58:51 -04:00 |
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51a7038dbf
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Merge branch 'master' into fix-tester
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2020-08-11 16:14:27 -04:00 |
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11af732aab
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tweak precision for edip test
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2020-08-11 15:43:03 -04:00 |
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65d9eef707
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add test for pair style extep
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2020-08-11 09:57:32 -04:00 |
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6b84cd1c48
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add test for pair style morse/smooth/linear
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2020-08-11 09:57:23 -04:00 |
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5c0ec78cd2
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add test for pair style e3b
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2020-08-11 08:57:40 -04:00 |
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172435b662
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add tests for lj/expand/coul/long
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2020-08-11 08:38:42 -04:00 |
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5ee4346700
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fixed test for tip4p_long_soft, and mentioned the required coefficients for coul/*/soft sub-styles
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2020-08-10 17:16:07 -04:00 |
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b9ce53e096
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update tests for r-RESPA testing of fixes
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2020-08-10 17:03:19 -04:00 |
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70f37d6613
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update for handling r-RESPA properly
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2020-08-10 17:02:56 -04:00 |
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33c97618be
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using hybrid/overaly to add soft repulsion to purely coulombic pair-styles
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2020-08-10 16:52:32 -04:00 |
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a83147ce20
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fixed bug in respa neighbor list
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2020-08-10 16:01:28 -04:00 |
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3993f53946
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must skip DeathTests if no data file loaded
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2020-08-10 15:46:28 -04:00 |
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b92eda8ab8
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enable testing with r-RESPA for real
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2020-08-09 17:36:15 -04:00 |
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c3903efb46
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add test for berendsen barostat
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2020-08-09 16:45:21 -04:00 |
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4b7356f5af
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add support for testing virial contributions from fixes (as an option)
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2020-08-09 16:39:31 -04:00 |
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e51bec10a8
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one more test variant for fix setforce
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2020-08-09 15:18:28 -04:00 |
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4708cd7e1f
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always call MPI_Finalize() before exiting tester program
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2020-08-09 15:17:53 -04:00 |
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f1da2b2f5f
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add tests for fix/csvr and fix/csld
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2020-08-09 14:56:43 -04:00 |
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6e9bf8709e
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add tests for fix rattle
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2020-08-09 13:58:10 -04:00 |
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cabb166041
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add tests for fix shake
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2020-08-09 07:40:24 -04:00 |
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a4eea29d90
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add fix setforce test with variables
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2020-08-09 07:32:46 -04:00 |
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a6cc775241
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add example for wall fix
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2020-08-09 07:25:27 -04:00 |
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1989279442
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no need to list all dependencies. if atom style full is available, the rest is, too.
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2020-08-09 07:25:15 -04:00 |
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2053776118
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increase code coverage
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2020-08-09 07:13:26 -04:00 |
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d7c1162e9d
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make plain and omp test consistent
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2020-08-09 07:12:56 -04:00 |
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a27a03bc1a
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now also test for global scalars and vectors and t_target for thermostats
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2020-08-09 01:48:12 -04:00 |
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b1e9b6d3fc
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set variable for checking thermostat target temperature
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2020-08-09 01:33:37 -04:00 |
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88f89c8f14
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correctly read entire vector
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2020-08-09 01:27:56 -04:00 |
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e94d1c5537
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add function to query whether ErrorStats class has data
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2020-08-09 01:01:35 -04:00 |
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2edad432ce
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add support for storing a global scalar and global vector
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2020-08-09 00:03:43 -04:00 |
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4b5bc8f63b
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some more fix tests
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2020-08-08 23:14:16 -04:00 |
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6276e72509
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also check fix styles. properly detect upper case.
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2020-08-08 23:13:57 -04:00 |
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511944d9bd
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add a first set of tests for timestepping fixes
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2020-08-08 22:54:58 -04:00 |
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faac18ffd2
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add tester tool for timestep related fixes: integrators, thermostats, force manipulations, constraints
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2020-08-08 22:54:17 -04:00 |
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0ce43efc34
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reorder folders, so that the fast tests are run first
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2020-08-08 22:52:41 -04:00 |
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6cea5a9aef
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added missing restart_settings() in morse/soft
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2020-08-08 17:11:25 -04:00 |
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9bbd6099af
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unit tests for /soft pair styles
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2020-08-08 16:30:27 -04:00 |
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f69dd734b2
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update format
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2020-08-08 14:48:11 -04:00 |
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54b933164f
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tweak epsilon
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2020-08-07 18:34:39 -04:00 |
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7aae5ba5d1
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set molecule ids for testing interlayer potentials
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2020-08-07 18:34:25 -04:00 |
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9f469623c0
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add test for lj/smooth/linear and gaus/cut
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2020-08-07 18:13:58 -04:00 |
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e169a5c785
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add tests for pair style coul/streitz
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2020-08-07 18:06:57 -04:00 |
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