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464 Commits

Author SHA1 Message Date
Axel Kohlmeyer b91419397d
update (some) kspace tests to run faster 2020-08-06 21:49:03 -04:00
Axel Kohlmeyer cd31006006
add test for pair style python 2020-08-06 17:53:11 -04:00
Axel Kohlmeyer ec0b3ae8d2
add test for pair style tip4p/cut 2020-08-06 16:54:39 -04:00
Axel Kohlmeyer e1219399b4
add tests for buck/long/coul/long 2020-08-06 16:26:37 -04:00
Axel Kohlmeyer ad71475e91
more tests 2020-08-06 16:09:47 -04:00
Axel Kohlmeyer 0d677321d8
more tests for coreshell 2020-08-06 15:50:31 -04:00
Axel Kohlmeyer ad9483343c
reformat pair_coeff section 2020-08-06 15:49:31 -04:00
Axel Kohlmeyer e93e49a777
restore printing alphabetically sorted lists of missing styles 2020-08-06 15:30:52 -04:00
Axel Kohlmeyer e777454888
add unittest for pppm/tip4p with kspace_modify diff ad and fix related bug in pppm/tip4p/omp 2020-08-06 14:42:15 -04:00
Axel Kohlmeyer 15db052c80
Merge branch 'master' into collected-small-changes 2020-08-05 22:10:10 -04:00
Axel Kohlmeyer c3075250ee
Merge pull request #2273 from abhiShandy/pair-tests-aug4 
Bunch of units tests for pair-style, angle-style, bond-style
 2020-08-05 22:09:28 -04:00
Axel Kohlmeyer 458243604b
change atom style tests expand covered code paths: tiled vs. brick comm, orthogonal vs. triclinic. relax floating point check precision 2020-08-05 19:27:59 -04:00
Axel Kohlmeyer ac08bcadf7
use bbox keyword on some replicate commands to increase code coverage 2020-08-05 18:49:05 -04:00
abhishandy f895904d2c Merge branch 'pair-tests-aug4' of github.com:abhiShandy/lammps into pair-tests-aug4 2020-08-04 02:18:06 -04:00
abhishandy 5592bac69c Merge branch 'bond-styles-Aug4' into pair-tests-aug4 2020-08-04 02:17:06 -04:00
abhishandy 59c5a62a00 Merge branch 'angle-tests-Aug4' into pair-tests-aug4 2020-08-04 02:16:57 -04:00
abhishandy feadfaf9be unit tests for angle-class2/p6, angle-cross and angle-mm3 2020-08-04 02:15:11 -04:00
abhishandy eed7113506 tests for fene, fene/expand 2020-08-04 01:57:23 -04:00
Axel Kohlmeyer f407db6198
add test for lj/cut/tip4p/cut 2020-08-04 00:11:14 -04:00
Axel Kohlmeyer b217375744
add tests with AD instead of IK 2020-08-03 23:45:46 -04:00
Axel Kohlmeyer 83519290e7
add kspace tests with slab correction and pppm/stagger 2020-08-03 23:31:32 -04:00
Axel Kohlmeyer 4e46c0aef4
add missing born/coul/long variant using tabulation 2020-08-03 23:02:29 -04:00
Axel Kohlmeyer 89d85436f1
update reference data for triclinic case 2020-08-03 22:42:18 -04:00
Axel Kohlmeyer f4aede49dc
Merge branch 'master' into multi-comm-tiled 2020-08-03 22:37:23 -04:00
Axel Kohlmeyer ea900b3482
add test input template for tiled with triclinic and multi-cutoff 2020-08-03 22:17:04 -04:00
abhishandy de828fceaf test for cosine/squared 2020-08-03 20:48:11 -04:00
Adrian-Diaz 0db1c66b03 triclinic compatibility 2020-08-03 20:16:20 -04:00
abhishandy 33aa96b1bf test for buck/mdf, fixed bug in broadcasting inner cutoff, typos in doc 2020-08-03 20:07:24 -04:00
Axel Kohlmeyer 6576c4cbf3
Merge pull request #2260 from akohlmey/collected-small-changes 
Collected small changes
 2020-08-03 18:02:17 -04:00
Axel Kohlmeyer ca7039aa96
Merge pull request #2271 from abhiShandy/pair-tests-Aug3 
Unit tests for born/coul, ufm, yukawa, soft
 2020-08-03 17:23:22 -04:00
Richard Berger 4126ba24c1
Move timespec2seconds to utils 2020-08-03 16:54:53 -04:00
Axel Kohlmeyer 436951fb34
Merge pull request #2270 from akohlmey/check-test-coverage 
Add utility to check for missing force style tests
 2020-08-03 16:47:49 -04:00
Axel Kohlmeyer 851a22802e
add tests for pair style colloid in variants in several neighbor list and comm variants 
this does 3 tests:
- regular neighborlist binning with single cutoff communication
- comm style brick with multi-cutoff neighborlists and communication
- comm style tiled with multi-cutoff neighborlists and communication
 2020-08-03 16:16:56 -04:00
Axel Kohlmeyer 7ed748118e
add exception for single test for colloid pair style 2020-08-03 16:07:32 -04:00
Richard Berger 2ffb29f65e
Merge remote-tracking branch 'origin/master' into refactor-reading 2020-08-03 11:50:23 -04:00
Richard Berger 865e853a41
Refactor check_tests.py 2020-08-03 10:37:45 -04:00
Axel Kohlmeyer f3d7f0be2d
update test reference data for pair style ufm 2020-08-03 08:01:37 -04:00
Axel Kohlmeyer 86c6efc04c
sort list of missing styles alphabetically 2020-08-03 07:30:15 -04:00
Axel Kohlmeyer bb183345bb
remove obsolete function 2020-08-03 07:29:53 -04:00
abhishandy 10c0b8d90e passing test for soft 2020-08-03 06:23:23 -04:00
abhishandy 80ceff55d5 failing test for UFM, with cosmetic change in its CPP, and doc correction 2020-08-03 06:01:59 -04:00
abhishandy 8eb84229bd passing tests for born-coul, gauss and yukawa 2020-08-03 05:59:44 -04:00
Axel Kohlmeyer 90028a3c71
properly handle hybrid styles when checking for missing tests 2020-08-03 00:43:41 -04:00
Axel Kohlmeyer 896a08883b
add a custom python script to check the completeness of tests inputs 2020-08-03 00:12:51 -04:00
Axel Kohlmeyer bbb4c39692
Merge branch 'wip-tests' into force-tests 2020-08-01 14:53:10 -04:00
Axel Kohlmeyer eb91c6feb6
correct data file output format for ZBL style. update reference output. 2020-08-01 14:43:14 -04:00
Axel Kohlmeyer cc87557fa7
tweak parameters for lj/expand to stabilize test run 2020-08-01 14:24:50 -04:00
Axel Kohlmeyer 6827eb80a8
fix missing initialization bug in lj/cut/coul/wolf and update reference data 2020-08-01 14:18:40 -04:00
Axel Kohlmeyer a4db52c30f
tweak potential parameters for better stability of test run 2020-08-01 14:05:27 -04:00
abhishandy 34279840fc unit tests for few buck/coul and born/coul; remove mixing from buck 2020-08-01 08:52:07 -04:00
abhishandy d15db7b5a7 fix the atomic numbers in ZBL test 2020-08-01 07:49:06 -04:00
abhishandy 86c53cb211 unit tests for few LJ derivatives and ZBL 2020-08-01 07:39:33 -04:00
abhishandy 2a487f5f47 unit tests for beck, morse, and few LJ derivatives 2020-08-01 07:27:39 -04:00
Axel Kohlmeyer 74f50ed1bd
Merge branch 'master' into collected-small-changes 2020-07-31 21:51:10 -04:00
Axel Kohlmeyer 59b5c7c154
Merge pull request #2264 from akohlmey/fix_ttm_parser_update 
Refactor parsing of input files in fix ttm and fix ttm/mod
 2020-07-31 18:14:54 -04:00
Axel Kohlmeyer 067540fef1
diversify exponents in mie/cut test 2020-07-31 12:11:24 -04:00
Axel Kohlmeyer 1017b76c71
reformat pair_coeff section in buck test for better readability 2020-07-31 12:08:00 -04:00
abhishandy 12924346ac unit tests for born, buck, lj96 and mie cut 2020-07-31 11:46:51 -04:00
Axel Kohlmeyer 814e2e9aaf
turn off optimization for Clang compilers when compiling atom style tester 2020-07-30 23:41:24 -04:00
Axel Kohlmeyer 4b91ab0d23
add utils::trim() function to remove leading and trailing whitespace from string 2020-07-30 23:39:37 -04:00
Axel Kohlmeyer f0e6651780
Merge branch 'first-test' of github.com:abhiShandy/lammps into collected-small-changes 2020-07-30 11:46:06 -04:00
Axel Kohlmeyer facb2f3c27
fix error in determining A/B parameters. outputs now match lj/mdf as expected. 2020-07-30 11:44:37 -04:00
abhishandy 36f4e6789a simple test for pair-born 2020-07-30 03:30:57 -04:00
Axel Kohlmeyer 8c849c0104
add test file for pair style lennard/mdf 2020-07-29 16:41:11 -04:00
Axel Kohlmeyer 780fb5b376
add test function to validate updated topology data after reset_atom_ids 2020-07-27 10:43:37 -04:00
Axel Kohlmeyer 68df62b869
support verbose option 2020-07-20 20:40:20 -04:00
Axel Kohlmeyer 5b4275002c
Merge branch 'master' into kim_fix 2020-07-20 20:27:41 -04:00
Yaser Afshar 1f819ca333 update the kim_param command test 2020-07-19 18:35:20 -05:00
Yaser Afshar 3390e1d4c5 starting of the kim_property command test 2020-07-19 18:10:00 -05:00
Yaser Afshar 674514f822 update the kim_param command test 2020-07-19 10:35:00 -05:00
Axel Kohlmeyer 262ce37eed
silence compiler warning 2020-07-19 07:19:44 -04:00
Yaser Afshar 82f5bbf859 update the kim_interactions command test 2020-07-18 20:31:36 -05:00
Axel Kohlmeyer 894a7e4bce
update test 2020-07-18 21:10:22 -04:00
Yaser Afshar bc47ec5027 update the kim_init command test 2020-07-18 17:23:24 -05:00
Axel Kohlmeyer 859da19869
consistently skip death tests at runtime when using OpenMPI without exceptions 2020-07-18 13:09:17 -04:00
Axel Kohlmeyer e0200cf3d7
consistently skip death tests at runtime when using OpenMPI without exceptions 2020-07-18 13:02:38 -04:00
Richard Berger c9dc5d90d2
Merge remote-tracking branch 'origin/master' into refactor-reading 2020-07-17 23:08:26 -04:00
Axel Kohlmeyer 0748b12472
when processing quoted strings, the quotes need to be removed 2020-07-17 13:58:15 -04:00
Axel Kohlmeyer cdbcacffce
when processing quoted strings, the quotes need to be removed 2020-07-17 10:23:07 -04:00
Axel Kohlmeyer 5fe83755b8
start tester tool for KIM commands 2020-07-17 02:23:48 -04:00
Axel Kohlmeyer bf37e6aae1
Merge branch 'master' into write-bonus-data 2020-07-15 15:20:34 -04:00
Axel Kohlmeyer 2fb0f95324
check against BODY package for body styles 2020-07-14 18:41:52 -04:00
Axel Kohlmeyer ad818717cc
complete tester module for atom style body/nparticle 2020-07-14 18:36:50 -04:00
Axel Kohlmeyer d3392dba45
update tester some more 2020-07-14 13:59:55 -04:00
Axel Kohlmeyer fd2b5b1cd8
switch completed section from EXPECT to ASSERT 2020-07-14 12:45:54 -04:00
Axel Kohlmeyer d6e6b840e9
update body/nparticle tester 2020-07-14 11:06:06 -04:00
Axel Kohlmeyer 18928c6602
start writing tester for body/nparticle 2020-07-14 08:11:18 -04:00
Axel Kohlmeyer ea1d447703
fix bug in tester for atom style tri 2020-07-13 21:49:18 -04:00
Axel Kohlmeyer 3847a3000c
paranoia 2020-07-12 21:40:30 -04:00
Axel Kohlmeyer db289ba0b3
update all force style reference results after refactoring of test codes 2020-07-12 20:36:10 -04:00
Axel Kohlmeyer 24b5cd7dec
rename test programs to be consistent with the other programs in the unittest tree 2020-07-12 19:22:14 -04:00
Axel Kohlmeyer 9cbb2e9df5
refactor force-style tester programs to get rid of stringstream and local buffers 
this uses now fmtlib and also outputs forces sorted by atom id
similarly, for all tests it is make certain that the local tag variable is updated
 2020-07-12 19:17:51 -04:00
Axel Kohlmeyer 38011f6ac4
add test for pair style kim 2020-07-12 17:21:35 -04:00
Axel Kohlmeyer 00413ae956
add test for atom style tri 2020-07-12 16:32:59 -04:00
Axel Kohlmeyer 8f95b4a5d9
add tests for deleted bonds and angles to bond/angle tests suites 2020-07-12 15:48:21 -04:00
Axel Kohlmeyer 8eb7791342
avoid googletest stalling on exit tests when using OpenMPI 2020-07-11 13:15:16 -04:00
Axel Kohlmeyer e6a8f3c8c0
use parenthesis to correct precedence 2020-07-11 13:10:37 -04:00
Axel Kohlmeyer 17d59a4342
small tweak 2020-07-11 13:06:58 -04:00
Axel Kohlmeyer d32000239b
refactor tester 2020-07-11 13:05:03 -04:00
Axel Kohlmeyer a28db101cc
add checks for atom style bond with newton off. add basic test for atom style angle 2020-07-10 17:44:05 -04:00
Axel Kohlmeyer a402de41b7
finalize atom style tester changes 2020-07-10 10:47:30 -04:00
Axel Kohlmeyer 772d75a63a
update tester for renaming reset_ids to reset_atom_ids 2020-07-10 10:29:55 -04:00
Axel Kohlmeyer df63d4147d
Merge branch 'reset-molecules' into write-bonus-data 2020-07-10 10:25:08 -04:00
Axel Kohlmeyer 8102045fdb
add initial implementation for atom style bond tester 2020-07-10 10:24:54 -04:00
Axel Kohlmeyer ab683a03ad
start tester for atom style hybrid full ellipsoid 2020-07-10 00:12:57 -04:00
Axel Kohlmeyer f0af7c686a
more death tests to reach 100% coverage 2020-07-09 21:39:55 -04:00
Axel Kohlmeyer d15264a668
update and expand tester code for reset_mol_ids changes 2020-07-09 21:18:58 -04:00
Axel Kohlmeyer f71513f483
update for atom style ellipsoid tester 2020-07-09 11:56:07 -04:00
Axel Kohlmeyer cc9df9a76d
add test module for atom style line 2020-07-09 11:55:52 -04:00
Axel Kohlmeyer 4da8ec39de
complete testing ellipsoids short of having restart support. 2020-07-08 21:13:28 -04:00
Axel Kohlmeyer 5918d9e6c7
avoid googletest stalling on exit tests when using OpenMPI 2020-07-08 16:31:36 -04:00
Axel Kohlmeyer d6665aba99
refactor tester 2020-07-08 10:08:00 -04:00
Axel Kohlmeyer c0f1472385
use parenthesis to correct precedence 2020-07-07 21:21:32 -04:00
Axel Kohlmeyer 416467a154
update reset_mol_ids tests for the latest changes 2020-07-07 17:14:54 -04:00
Axel Kohlmeyer 94e9b3bc82
rename reset_ids command to reset_atom_ids 2020-07-07 13:32:00 -04:00
Axel Kohlmeyer 7e140399db
add (initial) testing for ellipsoid atom style 2020-07-07 12:36:17 -04:00
Axel Kohlmeyer 169206790a
small tweak 2020-07-07 10:29:43 -04:00
Axel Kohlmeyer 2351f99bef
add (incomplete) tester for reset_mol_ids (with a little use of reset_ids, too) 2020-07-06 21:26:11 -04:00
Axel Kohlmeyer d37e943e8d
refactor tester 2020-07-06 14:12:50 -04:00
Axel Kohlmeyer 9e96b71703
Merge pull request #2214 from akohlmey/kspace-tests 
Add unit tests for some kspace styles and more pair styles
 2020-07-06 12:48:09 -04:00
Axel Kohlmeyer 9ec72d1406
add tests for unknown commands, quit, and reset_timestep 2020-07-06 10:26:04 -04:00
Axel Kohlmeyer 461633e6f6
add unit tests for the suffix, thermo, and timestep commands 2020-07-06 00:11:13 -04:00
Axel Kohlmeyer e2a07acb71
add test for units command 2020-07-05 13:20:23 -04:00
Axel Kohlmeyer ca24cd5006
simplify tests for failures with a varyadic macro 2020-07-05 12:48:52 -04:00
Axel Kohlmeyer 69052fa337
add test for lj/mdf 2020-07-05 00:28:02 -04:00
Axel Kohlmeyer 4dee43cc2d
adjust accepted relative error for compiler optimization, make pppm/disp inputs 3x faster 2020-07-05 00:10:47 -04:00
Axel Kohlmeyer 84ded03e24
add tests for some core-shell package pair styles 2020-07-04 23:43:15 -04:00
Axel Kohlmeyer 585466929f
add tests for pppm/disp/tip4p and lj/long/tip4p/long 2020-07-04 23:21:57 -04:00
Axel Kohlmeyer a314b40aa0
skip testing broken pppm/disp/intel style 2020-07-04 23:07:50 -04:00
Axel Kohlmeyer 6e580bbdb5
add tests for long-range dispersion styles 2020-07-04 22:55:59 -04:00
Axel Kohlmeyer 2eec6c7f65
exclude MSM tests when compiling with single precision 2020-07-04 18:26:00 -04:00
Axel Kohlmeyer 0461599d0a
reduce base precision as required when running tests with pppm and FFT_SINGLE 2020-07-04 18:13:55 -04:00
Axel Kohlmeyer df40ffddf3
add some more tests for pair styles 2020-07-04 17:24:28 -04:00
Axel Kohlmeyer ffe8e1c0e9
add tests for kspace styles using the pair style tester tool 2020-07-04 17:22:27 -04:00
Axel Kohlmeyer fcec94579c
skip tests for single and extract when testing kspace styles (and pair styles are disabled) 2020-07-04 17:21:51 -04:00
Axel Kohlmeyer 75977367a1
fix memory leak 2020-07-04 17:21:19 -04:00
Axel Kohlmeyer 2c64809cd8
enlarge buffer for guessed file name 2020-07-02 23:35:25 -04:00
Axel Kohlmeyer 0b298c7193
add tests for supported and unsupported unit conversion when opening potentials 2020-07-02 23:07:01 -04:00
Axel Kohlmeyer d331e75a14
tweak test name 2020-07-02 22:39:08 -04:00
Axel Kohlmeyer 3a014a5430
add unit tests for some file operations 2020-07-02 14:50:56 -04:00
Axel Kohlmeyer a524eaf424
add a few more tests 2020-07-02 10:27:35 -04:00
Axel Kohlmeyer c3fe0e77c2
expose guesspath function and add unit test 2020-07-02 09:13:57 -04:00
Axel Kohlmeyer c7a31aea97
force environment variable 2020-07-01 09:39:47 -04:00
Axel Kohlmeyer f958cacbb4
temporarily add atom style full to list of dependencies for Pair::single() test 2020-06-29 19:36:06 -04:00
Axel Kohlmeyer ce4ca0e640
tweak epsilon to make test pass with optimization 2020-06-29 19:35:02 -04:00
Axel Kohlmeyer 5c08ce0818
nb3b/harmonic parameters are in real units 2020-06-29 13:28:32 -04:00
Axel Kohlmeyer 3eda735d29
Merge branch 'master' into more-fmtlib-use 2020-06-29 13:04:22 -04:00
Axel Kohlmeyer 385d239b9e
small tweak for passing r-RESPA tests with coulomb table 2020-06-29 00:59:01 -04:00
Axel Kohlmeyer 435ac9078b
add unit conversion to pair styles eim, gw, gw/zbl, and nb3b/harmonic 2020-06-28 16:49:23 -04:00
Axel Kohlmeyer c989db60a7
refactor EAM family of potentials to convert the potential data and leave compute functions alone 2020-06-25 15:48:46 -04:00
Axel Kohlmeyer 29b0ca8ad9
fix bug in OPT package pair style tester 2020-06-25 14:21:50 -04:00
Axel Kohlmeyer 9e08a739b5
add unit conversion test files for styles with conversion in the compute function 2020-06-25 12:28:06 -04:00
Axel Kohlmeyer 4824c4608c
add unit conversion checking support to Force::open_potential() 2020-06-25 12:22:29 -04:00
Axel Kohlmeyer 3c9b40a31a
add transparent unit conversion for most of the EAM family of potentials 2020-06-25 11:13:52 -04:00
Axel Kohlmeyer 22d8d0d0b0
add tests for potential file reader and untils functions 2020-06-25 08:00:04 -04:00
Axel Kohlmeyer 2acf71c3e2
add unit conversion to table pair style 2020-06-25 04:31:34 -04:00
Axel Kohlmeyer c6b16577f6
add conversion to pair styles tersoff/zbl and tersoff/zbl/omp 2020-06-25 03:46:15 -04:00
Axel Kohlmeyer 43276c8387
add unit conversion to vashishta pair style 2020-06-24 22:06:24 -04:00
Axel Kohlmeyer 85097df2ba
add unit conversion to pair style tersoff/mod and tersoff/mod/c 2020-06-24 21:23:40 -04:00
Axel Kohlmeyer 00332d299b
add unit conversion support to pair style tersoff/table 2020-06-24 21:05:00 -04:00
Axel Kohlmeyer 361f636700
add support for passing arguments via environment variable 2020-06-24 20:29:23 -04:00
Axel Kohlmeyer aa94d3f723
Merge branch 'master' into pair-potential-file-unit-convert 2020-06-24 20:24:51 -04:00
Axel Kohlmeyer a7d2b792a8
Merge branch 'master' into test-updates 2020-06-24 17:25:55 -04:00
Axel Kohlmeyer 2af8d7a751
add argument passing via TEST_ARGS environment variable to all tests with an explicit main function 2020-06-24 10:17:23 -04:00
Axel Kohlmeyer 6824b69ae9
add missing include 2020-06-24 09:38:55 -04:00
Axel Kohlmeyer ee5be42026
avoid having to use external test runner script by parsing environment variables directly 2020-06-24 09:32:59 -04:00
Axel Kohlmeyer 9aea4e509e
Revert "must also reissue hybrid pair style commands after restarts" 
This reverts commit ddcc104df6.
 2020-06-23 09:50:17 -04:00
Axel Kohlmeyer b8866c9acc
add tests for MLIAP (same data as SNAP) 2020-06-23 09:35:00 -04:00
Axel Kohlmeyer ddcc104df6
must also reissue hybrid pair style commands after restarts 2020-06-23 09:21:47 -04:00
Axel Kohlmeyer 66414067c8
add tests for SNAP package 2020-06-23 06:51:42 -04:00
Axel Kohlmeyer 1e8ea3af82
add comparisons for pressure (atm vs. bar) 2020-06-23 00:10:46 -04:00
Axel Kohlmeyer bfef46539f
add unit conversion test for pair style sw 2020-06-22 23:29:33 -04:00
Axel Kohlmeyer a7436a7b76
adjust lj/cut parameters to produce smaller forces 2020-06-22 23:28:58 -04:00
Axel Kohlmeyer ae0957bd61
use atom id instead of local index to test per-atom data 2020-06-22 22:19:55 -04:00
Axel Kohlmeyer b29b3d52f6
initial implementation of automated unit conversion. 
this includes a tester program and implementation into pair style tersoff
 2020-06-22 17:57:05 -04:00
Axel Kohlmeyer ab42123005
add test for atom style sphere 2020-06-21 16:56:04 -04:00
Axel Kohlmeyer 4d630904b4
relax a few more test criteria to be compatible with intel compilers 2020-06-19 11:43:59 -04:00
Axel Kohlmeyer 343241cb63
relax some test epsilons 2020-06-19 00:43:11 -04:00
Axel Kohlmeyer e934f7bac3
try to work around linker issues with older CMake versions and using coverage or sanitizers 2020-06-19 00:20:20 -04:00
Axel Kohlmeyer dfe860c4bb
update coding style 2020-06-18 13:34:34 -04:00
Axel Kohlmeyer 5e597e551b
avoid false positive 2020-06-18 12:39:40 -04:00
Axel Kohlmeyer 786473a189
allow sanitizers also be active for force style test codes 2020-06-18 12:39:23 -04:00
Axel Kohlmeyer b0842a3fea
tell GNU gcc to not try to optimize the atom style tester tool 2020-06-18 11:45:56 -04:00
Axel Kohlmeyer 41995b4665
avoid false positives about memory leaks in force tester tools 2020-06-18 11:45:26 -04:00
Axel Kohlmeyer 753eb9b76d
add tests for atom style charge 2020-06-17 21:17:42 -04:00
Axel Kohlmeyer a200756d7b
remove a bunch of redundant tests and add checking for restarts and consecutive atom ids 2020-06-17 20:40:04 -04:00
Axel Kohlmeyer 5bb9700124
ensure that a LAMMPS instance could be created and the eim pair style is available 2020-06-17 18:12:12 -04:00
Axel Kohlmeyer afe874ac5b
add test for using write_data/read_data for atom style atomic 2020-06-17 18:11:45 -04:00
Axel Kohlmeyer 27f1ce71fd
now also check all 'xxx_flag' variables 2020-06-17 07:42:50 -04:00
Axel Kohlmeyer 73c7ed1e9c
start test for atom style charge 2020-06-17 01:42:41 -04:00
Axel Kohlmeyer e88bb9dd59
call MPI_Finalize() so we don't have spurious memory leaks from MPI reported by valgrind 2020-06-17 01:42:17 -04:00
Axel Kohlmeyer 61ace42e72
check status of all per-atom fields 2020-06-17 01:25:56 -04:00
Axel Kohlmeyer 49af2c25ec
add tester for atom styles 2020-06-17 00:11:18 -04:00
Axel Kohlmeyer d8fbb5a16b
Merge branch 'commands-tests' into collected-small-changes 2020-06-16 16:39:33 -04:00
Axel Kohlmeyer 73a7fb53ff
add infrastructure and first example for testing standalone LAMMPS input commands 2020-06-16 12:52:35 -04:00
Axel Kohlmeyer 093c285475
use GMock initializer instead of GTest 2020-06-16 06:37:35 -04:00
Axel Kohlmeyer 436c7615e0
set metal units and add option to do verbose execution to EIM potential tester 2020-06-16 06:37:09 -04:00
Axel Kohlmeyer b5a809413e
set units for potential file reader tests. allow verbose execution. 2020-06-16 06:19:31 -04:00
Axel Kohlmeyer 05319cae66
updates for using {fmt} and reordering of include statements exposing hidden includes 2020-06-15 16:55:38 -04:00
Axel Kohlmeyer 05d1924d62
update for using {fmt} 2020-06-15 16:48:20 -04:00