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9cbb2e9df5
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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
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2020-07-12 19:17:51 -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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b65f6b3b61
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Merge branch 'pair_kim_before_box' of github.com:ellio167/lammps into collected-small-fixes
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2020-07-12 16:36:00 -04:00 |
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ed1bdb8ed4
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update output formatting
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2020-07-12 16:33:47 -04:00 |
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00413ae956
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add test for atom style tri
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2020-07-12 16:32:59 -04:00 |
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8f95b4a5d9
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add tests for deleted bonds and angles to bond/angle tests suites
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2020-07-12 15:48:21 -04:00 |
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60f078a8f9
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fix buffer size and format bugs in atom_vec_tri.cpp
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2020-07-12 15:46:56 -04:00 |
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66274e7863
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Update pair_kim.cpp so settings() may come before box is defined
Addresses #2215
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2020-07-12 14:23:47 -05:00 |
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116c2a56ca
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Removed old files
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2020-07-11 21:00:41 -06:00 |
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031cae8e49
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Fixed spelling errors
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2020-07-11 20:31:38 -06:00 |
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38d9c0bedf
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tweak output formatting
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2020-07-11 21:44:31 -04:00 |
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9e1d560fda
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refactor using fmtlib and utils::
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2020-07-11 21:44:13 -04:00 |
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095c6a9850
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Finished cleaning up and testing. MLIAPData class is now fully integrated with ComputeMLIAP and PairMLIAP
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2020-07-11 19:01:16 -06:00 |
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5f14d5c87f
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must not override flag for negative angles and bonds
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2020-07-11 18:36:19 -04:00 |
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25e54bd68e
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Merge branch 'master' into write-bonus-data
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2020-07-11 18:31:44 -04:00 |
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284b1618f9
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Merge pull request #2227 from akohlmey/collected-small-fixes
Collected small updates and bugfixes
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2020-07-11 18:30:27 -04:00 |
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83291fdd67
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may not use pair_style kim before box is defined
NOTE: this will not happen when the kim_init and kim_interactions commands are used.
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2020-07-11 18:07:25 -04:00 |
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f969d9ab72
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add space for terminating NULL byte in MPIIO dump styles.
closes #2225
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2020-07-11 13:19:08 -04:00 |
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f307d7f5f9
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count total number of styles including aliases, suffixes, and undocumented
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2020-07-11 13:18:44 -04:00 |
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cd0b034cab
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adjust regex for removed styles to correctly handle command styles
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2020-07-11 13:18:33 -04:00 |
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b3060bc48e
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add suppressions for googletest
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2020-07-11 13:18:14 -04:00 |
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e42342ff51
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zero out additionally allocated struct Param storage
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2020-07-11 13:18:04 -04:00 |
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8359a4384a
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more OpenMPI suppressions
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2020-07-11 13:17:51 -04:00 |
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c6dc8b5414
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fix initialition issue
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2020-07-11 13:17:39 -04:00 |
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9fe0b1cb5e
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ewald_order needs to be saved in restart
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2020-07-11 13:17:24 -04:00 |
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4778887243
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fix memory leak in pair style sw/intel for good
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2020-07-11 13:17:10 -04:00 |
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510d5277c1
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fix typo
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2020-07-11 13:16:58 -04:00 |
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b49f0a6a09
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avoid memory leak in pair style sw/intel
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2020-07-11 13:16:36 -04:00 |
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4b2c1f5edd
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some more OpenMPI suppressions
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2020-07-11 13:16:25 -04:00 |
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d4da99562f
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use fmtlib for writing data file coefficients. use mixed coefficients for PairIJCoeffs
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2020-07-11 13:16:01 -04:00 |
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26e21852ff
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several fixes to address issues detected by valgrind
- make sure g_ewald_6 is not accessed uninitialized
- fix memory leak
- do not override g_ewald_6 if it is explicitly set
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2020-07-11 13:15:37 -04:00 |
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8eb7791342
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avoid googletest stalling on exit tests when using OpenMPI
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2020-07-11 13:15:16 -04:00 |
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207232c1a3
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avoid illegal free()
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2020-07-11 13:12:50 -04:00 |
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ed452c3624
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synchronize exception based and non-exception based code paths
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2020-07-11 13:12:34 -04:00 |
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e6a8f3c8c0
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use parenthesis to correct precedence
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2020-07-11 13:10:37 -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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6f775f6592
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fix typo
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2020-07-11 13:06:43 -04:00 |
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d0c544224f
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avoid exception when having a command fail due to an empty string
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2020-07-11 13:06:31 -04:00 |
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40e59b27a7
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add prototypes for exception handling functions
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2020-07-11 13:06:05 -04:00 |
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f8321d77d8
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add missing symlink
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2020-07-11 13:05:41 -04:00 |
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d32000239b
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refactor tester
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2020-07-11 13:05:03 -04:00 |
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e2e4305fe9
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Merge pull request #2226 from akohlmey/ubuntu-stable
Update documentation to recommend lammps-stable packages for Ubuntu
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2020-07-11 13:02:00 -04:00 |
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8396ade280
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update information about the ubuntu binaries to recommend the new stable packages
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2020-07-10 22:50:47 -04:00 |
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6c6c47ce9c
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Converted pair mliap to use mliap class
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2020-07-10 17:19:02 -06:00 |
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6c08503dff
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Created MLIAP class for data, passes all tests
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2020-07-10 16:25:28 -06:00 |
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64dad33c12
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whitespace fixes
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2020-07-10 18:22:11 -04:00 |
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a5a1706f82
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Merge branch 'write-bonus-data' of github.com:lammps/lammps into write-bonus-data
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2020-07-10 16:17:22 -06:00 |
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92d225a68c
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write_data support for body style rounded/polyhedron
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2020-07-10 16:17:07 -06:00 |
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07e05300c9
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Created MLIAP class for data
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2020-07-10 16:08:19 -06:00 |
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f360cca1a3
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Created MLIAP class for data
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2020-07-10 16:04:04 -06:00 |
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