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17d59a4342
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small tweak
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2020-07-11 13:06:58 -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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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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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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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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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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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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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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b8866c9acc
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add tests for MLIAP (same data as SNAP)
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2020-06-23 09:35:00 -04:00 |
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66414067c8
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add tests for SNAP package
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2020-06-23 06:51:42 -04:00 |
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4d630904b4
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relax a few more test criteria to be compatible with intel compilers
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2020-06-19 11:43:59 -04:00 |
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343241cb63
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relax some test epsilons
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2020-06-19 00:43:11 -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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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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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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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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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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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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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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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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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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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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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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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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b8544de37b
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tweak error margin
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2020-05-21 01:30:04 -04:00 |
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c04a71a239
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add unit test framework for pair, bond, angle styles from progguide branch
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2020-05-19 22:24:31 -04:00 |
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