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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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a28db101cc
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add checks for atom style bond with newton off. add basic test for atom style angle
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2020-07-10 17:44:05 -04:00 |
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0825e71a5a
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whitespace fixes
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2020-07-10 13:21:22 -04:00 |
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9b3ffa5487
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enables body style rounded/polygon to write to data files
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2020-07-10 10:42:36 -06:00 |
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a402de41b7
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finalize atom style tester changes
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2020-07-10 10:47:30 -04:00 |
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772d75a63a
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update tester for renaming reset_ids to reset_atom_ids
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2020-07-10 10:29:55 -04:00 |
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df63d4147d
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Merge branch 'reset-molecules' into write-bonus-data
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2020-07-10 10:25:08 -04:00 |
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8102045fdb
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add initial implementation for atom style bond tester
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2020-07-10 10:24:54 -04:00 |
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9be30dcf61
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add space for terminating NULL byte in MPIIO dump styles.
closes #2225
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2020-07-10 09:22:44 -04:00 |
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0c89b517a5
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avoid segfaults if fewer than 10 atoms or bounding box length is zero
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2020-07-10 08:25:37 -04:00 |
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ab683a03ad
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start tester for atom style hybrid full ellipsoid
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2020-07-10 00:12:57 -04:00 |
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f0af7c686a
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more death tests to reach 100% coverage
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2020-07-09 21:39:55 -04:00 |
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e38f970676
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Extended to handle gradgradflag 0/1 options
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2020-07-09 19:23:57 -06:00 |
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