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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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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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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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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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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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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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61ace42e72
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check status of all per-atom fields
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2020-06-17 01:25:56 -04:00 |
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49af2c25ec
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add tester for atom styles
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2020-06-17 00:11:18 -04:00 |
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436c7615e0
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set metal units and add option to do verbose execution to EIM potential tester
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2020-06-16 06:37:09 -04:00 |
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b5a809413e
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set units for potential file reader tests. allow verbose execution.
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2020-06-16 06:19:31 -04:00 |
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9c3d108bbc
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enable aligning consecutive assignments
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2020-06-13 02:05:13 -04:00 |
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3db944decc
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apply clang-format settings to the c++ sources in the unittest tree
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2020-06-13 01:54:58 -04:00 |
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644ef3da4c
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add LAMMPS copyright header
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2020-06-01 19:08:59 -04:00 |
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1375c154f9
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Update pair eim
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2020-05-29 14:58:04 -04:00 |
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10b0d60709
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Fix typo
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2020-05-29 14:56:10 -04:00 |
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5a4bbcc37a
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Update pair vashishta
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2020-05-28 16:17:15 -04:00 |
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cadc374e0b
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Update pair nb3b harmonic
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2020-05-28 16:05:56 -04:00 |
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e206647717
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Update pair gw zbl
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2020-05-28 15:56:36 -04:00 |
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2632d30970
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Update pair gw
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2020-05-28 15:44:53 -04:00 |
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f5d8417d96
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Update pair tersoff zbl
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2020-05-28 10:36:20 -04:00 |
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c0324e55ad
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Update pair tersoff mod c
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2020-05-28 10:06:43 -04:00 |
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8329a5498b
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Move NPARAMS_PER_LINE to parent classes
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2020-05-28 09:48:34 -04:00 |
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2eaf710488
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Hide stdout during tests
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2020-05-28 08:01:54 -04:00 |
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507064d45d
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Add Tersoff potential file read test
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2020-05-27 13:13:50 -04:00 |
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6d339c8b03
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Add unit tests for PotentialFileReader
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2020-05-27 13:02:39 -04:00 |
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