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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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6824b69ae9
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add missing include
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2020-06-24 09:38:55 -04:00 |
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ee5be42026
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avoid having to use external test runner script by parsing environment variables directly
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2020-06-24 09:32:59 -04:00 |
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9aea4e509e
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Revert "must also reissue hybrid pair style commands after restarts"
This reverts commit ddcc104df6.
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2020-06-23 09:50:17 -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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ddcc104df6
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must also reissue hybrid pair style commands after restarts
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2020-06-23 09:21:47 -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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1e8ea3af82
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add comparisons for pressure (atm vs. bar)
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2020-06-23 00:10:46 -04:00 |
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bfef46539f
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add unit conversion test for pair style sw
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2020-06-22 23:29:33 -04:00 |
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a7436a7b76
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adjust lj/cut parameters to produce smaller forces
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2020-06-22 23:28:58 -04:00 |
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ae0957bd61
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use atom id instead of local index to test per-atom data
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2020-06-22 22:19:55 -04:00 |
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b29b3d52f6
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initial implementation of automated unit conversion.
this includes a tester program and implementation into pair style tersoff
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2020-06-22 17:57:05 -04:00 |
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ab42123005
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add test for atom style sphere
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2020-06-21 16:56:04 -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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e934f7bac3
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try to work around linker issues with older CMake versions and using coverage or sanitizers
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2020-06-19 00:20:20 -04:00 |
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dfe860c4bb
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update coding style
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2020-06-18 13:34:34 -04:00 |
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5e597e551b
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avoid false positive
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2020-06-18 12:39:40 -04:00 |
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786473a189
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allow sanitizers also be active for force style test codes
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2020-06-18 12:39:23 -04:00 |
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b0842a3fea
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tell GNU gcc to not try to optimize the atom style tester tool
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2020-06-18 11:45:56 -04:00 |
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41995b4665
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avoid false positives about memory leaks in force tester tools
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2020-06-18 11:45:26 -04:00 |
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753eb9b76d
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add tests for atom style charge
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2020-06-17 21:17:42 -04:00 |
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a200756d7b
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remove a bunch of redundant tests and add checking for restarts and consecutive atom ids
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2020-06-17 20:40:04 -04:00 |
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5bb9700124
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ensure that a LAMMPS instance could be created and the eim pair style is available
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2020-06-17 18:12:12 -04:00 |
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afe874ac5b
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add test for using write_data/read_data for atom style atomic
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2020-06-17 18:11:45 -04:00 |
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27f1ce71fd
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now also check all 'xxx_flag' variables
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2020-06-17 07:42:50 -04:00 |
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73c7ed1e9c
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start test for atom style charge
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2020-06-17 01:42:41 -04:00 |
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e88bb9dd59
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call MPI_Finalize() so we don't have spurious memory leaks from MPI reported by valgrind
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2020-06-17 01:42:17 -04:00 |
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