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94e9b3bc82
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rename reset_ids command to reset_atom_ids
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2020-07-07 13:32:00 -04:00 |
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7e140399db
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add (initial) testing for ellipsoid atom style
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2020-07-07 12:36:17 -04:00 |
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169206790a
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small tweak
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2020-07-07 10:29:43 -04:00 |
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2351f99bef
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add (incomplete) tester for reset_mol_ids (with a little use of reset_ids, too)
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2020-07-06 21:26:11 -04:00 |
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d37e943e8d
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refactor tester
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2020-07-06 14:12:50 -04:00 |
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9e96b71703
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Merge pull request #2214 from akohlmey/kspace-tests
Add unit tests for some kspace styles and more pair styles
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2020-07-06 12:48:09 -04:00 |
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9ec72d1406
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add tests for unknown commands, quit, and reset_timestep
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2020-07-06 10:26:04 -04:00 |
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461633e6f6
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add unit tests for the suffix, thermo, and timestep commands
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2020-07-06 00:11:13 -04:00 |
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e2a07acb71
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add test for units command
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2020-07-05 13:20:23 -04:00 |
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ca24cd5006
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simplify tests for failures with a varyadic macro
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2020-07-05 12:48:52 -04:00 |
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69052fa337
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add test for lj/mdf
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2020-07-05 00:28:02 -04:00 |
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4dee43cc2d
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adjust accepted relative error for compiler optimization, make pppm/disp inputs 3x faster
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2020-07-05 00:10:47 -04:00 |
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84ded03e24
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add tests for some core-shell package pair styles
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2020-07-04 23:43:15 -04:00 |
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585466929f
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add tests for pppm/disp/tip4p and lj/long/tip4p/long
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2020-07-04 23:21:57 -04:00 |
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a314b40aa0
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skip testing broken pppm/disp/intel style
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2020-07-04 23:07:50 -04:00 |
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6e580bbdb5
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add tests for long-range dispersion styles
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2020-07-04 22:55:59 -04:00 |
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2eec6c7f65
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exclude MSM tests when compiling with single precision
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2020-07-04 18:26:00 -04:00 |
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0461599d0a
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reduce base precision as required when running tests with pppm and FFT_SINGLE
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2020-07-04 18:13:55 -04:00 |
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df40ffddf3
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add some more tests for pair styles
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2020-07-04 17:24:28 -04:00 |
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ffe8e1c0e9
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add tests for kspace styles using the pair style tester tool
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2020-07-04 17:22:27 -04:00 |
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fcec94579c
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skip tests for single and extract when testing kspace styles (and pair styles are disabled)
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2020-07-04 17:21:51 -04:00 |
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75977367a1
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fix memory leak
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2020-07-04 17:21:19 -04:00 |
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2c64809cd8
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enlarge buffer for guessed file name
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2020-07-02 23:35:25 -04:00 |
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0b298c7193
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add tests for supported and unsupported unit conversion when opening potentials
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2020-07-02 23:07:01 -04:00 |
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d331e75a14
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tweak test name
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2020-07-02 22:39:08 -04:00 |
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3a014a5430
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add unit tests for some file operations
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2020-07-02 14:50:56 -04:00 |
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a524eaf424
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add a few more tests
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2020-07-02 10:27:35 -04:00 |
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c3fe0e77c2
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expose guesspath function and add unit test
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2020-07-02 09:13:57 -04:00 |
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c7a31aea97
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force environment variable
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2020-07-01 09:39:47 -04:00 |
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f958cacbb4
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temporarily add atom style full to list of dependencies for Pair::single() test
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2020-06-29 19:36:06 -04:00 |
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ce4ca0e640
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tweak epsilon to make test pass with optimization
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2020-06-29 19:35:02 -04:00 |
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5c08ce0818
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nb3b/harmonic parameters are in real units
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2020-06-29 13:28:32 -04:00 |
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3eda735d29
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Merge branch 'master' into more-fmtlib-use
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2020-06-29 13:04:22 -04:00 |
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385d239b9e
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small tweak for passing r-RESPA tests with coulomb table
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2020-06-29 00:59:01 -04:00 |
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435ac9078b
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add unit conversion to pair styles eim, gw, gw/zbl, and nb3b/harmonic
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2020-06-28 16:49:23 -04:00 |
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c989db60a7
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refactor EAM family of potentials to convert the potential data and leave compute functions alone
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2020-06-25 15:48:46 -04:00 |
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29b0ca8ad9
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fix bug in OPT package pair style tester
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2020-06-25 14:21:50 -04:00 |
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9e08a739b5
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add unit conversion test files for styles with conversion in the compute function
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2020-06-25 12:28:06 -04:00 |
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4824c4608c
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add unit conversion checking support to Force::open_potential()
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2020-06-25 12:22:29 -04:00 |
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3c9b40a31a
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add transparent unit conversion for most of the EAM family of potentials
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2020-06-25 11:13:52 -04:00 |
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22d8d0d0b0
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add tests for potential file reader and untils functions
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2020-06-25 08:00:04 -04:00 |
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2acf71c3e2
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add unit conversion to table pair style
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2020-06-25 04:31:34 -04:00 |
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c6b16577f6
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add conversion to pair styles tersoff/zbl and tersoff/zbl/omp
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2020-06-25 03:46:15 -04:00 |
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43276c8387
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add unit conversion to vashishta pair style
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2020-06-24 22:06:24 -04:00 |
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85097df2ba
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add unit conversion to pair style tersoff/mod and tersoff/mod/c
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2020-06-24 21:23:40 -04:00 |
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00332d299b
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add unit conversion support to pair style tersoff/table
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2020-06-24 21:05:00 -04:00 |
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361f636700
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add support for passing arguments via environment variable
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2020-06-24 20:29:23 -04:00 |
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aa94d3f723
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Merge branch 'master' into pair-potential-file-unit-convert
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2020-06-24 20:24:51 -04:00 |
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a7d2b792a8
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Merge branch 'master' into test-updates
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2020-06-24 17:25:55 -04:00 |
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2af8d7a751
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add argument passing via TEST_ARGS environment variable to all tests with an explicit main function
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2020-06-24 10:17:23 -04:00 |
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