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6827eb80a8
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fix missing initialization bug in lj/cut/coul/wolf and update reference data
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2020-08-01 14:18:40 -04:00 |
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a4db52c30f
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tweak potential parameters for better stability of test run
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2020-08-01 14:05:27 -04:00 |
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34279840fc
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unit tests for few buck/coul and born/coul; remove mixing from buck
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2020-08-01 08:52:07 -04:00 |
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d15db7b5a7
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fix the atomic numbers in ZBL test
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2020-08-01 07:49:06 -04:00 |
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86c53cb211
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unit tests for few LJ derivatives and ZBL
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2020-08-01 07:39:33 -04:00 |
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2a487f5f47
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unit tests for beck, morse, and few LJ derivatives
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2020-08-01 07:27:39 -04:00 |
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74f50ed1bd
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Merge branch 'master' into collected-small-changes
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2020-07-31 21:51:10 -04:00 |
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067540fef1
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diversify exponents in mie/cut test
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2020-07-31 12:11:24 -04:00 |
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1017b76c71
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reformat pair_coeff section in buck test for better readability
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2020-07-31 12:08:00 -04:00 |
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12924346ac
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unit tests for born, buck, lj96 and mie cut
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2020-07-31 11:46:51 -04:00 |
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f0e6651780
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Merge branch 'first-test' of github.com:abhiShandy/lammps into collected-small-changes
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2020-07-30 11:46:06 -04:00 |
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facb2f3c27
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fix error in determining A/B parameters. outputs now match lj/mdf as expected.
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2020-07-30 11:44:37 -04:00 |
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36f4e6789a
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simple test for pair-born
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2020-07-30 03:30:57 -04:00 |
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8c849c0104
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add test file for pair style lennard/mdf
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2020-07-29 16:41:11 -04:00 |
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db289ba0b3
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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38011f6ac4
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add test for pair style kim
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2020-07-12 17:21:35 -04:00 |
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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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