4cfc920d65
remove unused variable
2020-08-11 19:58:51 -04:00
90acace136
fix restart issues in pair style lennard/mdf
2020-08-11 19:57:32 -04:00
3dda6b5752
Increase test coverage of dump atom
2020-08-11 19:00:32 -04:00
ef13372d13
Remove debug message
2020-08-11 18:32:58 -04:00
873b8b0104
Add dump atom tests with image=yes
2020-08-11 18:12:53 -04:00
560c29a0e1
Extends header of new binary format of dump atom
2020-08-11 17:37:46 -04:00
9d486d734b
update bond/react for reset_mol_ids->create_computes
2020-08-11 17:29:27 -04:00
3c69ebc669
reset_mold_ids: add create_computes
2020-08-11 17:12:36 -04:00
1238ad5d83
Fix binary2txt output for triclinic
2020-08-11 16:20:05 -04:00
b08751d65a
Add triclinic tests for dump atom
2020-08-11 16:17:36 -04:00
51a7038dbf
Merge branch 'master' into fix-tester
2020-08-11 16:14:27 -04:00
ac43f8f685
Merge pull request #1865 from danicholson/bond-style-special
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Add bond style special
2020-08-11 16:06:26 -04:00
11af732aab
tweak precision for edip test
2020-08-11 15:43:03 -04:00
3593d371eb
Merge pull request #2285 from twhitehead/comm-for-fix-destructors
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Move comm destruction to after modify to leave available for fixes
2020-08-11 15:21:36 -04:00
83f81c42b9
Fix typo
2020-08-11 15:08:58 -04:00
15cd007d7b
Merge pull request #2283 from abhiShandy/soft-test
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Add unit tests for /soft pair styles
2020-08-11 15:04:54 -04:00
3cae295f5b
make test for unsupported pair styles more restrictive and improve docs about that
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EAM styles have a single function but are not compatible, so we test for
single_enable == 0 and manybody_flag != 0.
Improve explanation in the documentation about which pair styles are not supported.
2020-08-11 15:04:14 -04:00
f6d91b3b2c
move domain/comm commands
2020-08-11 15:02:37 -04:00
2ad9e06bac
Sync DumpAtom and binary2txt to generate the same
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Modifies the binary dump atom format to include columns information.
binary2txt showcases how to detect the new format by checking for
negative ntimestep values. It increases the binary file size
16 bytes per timestep.
2020-08-11 14:59:01 -04:00
265b7cf11c
use new dependency resolver in pip for the documentation build virtual environment
2020-08-11 14:11:44 -04:00
03ca86ee84
Merge branch 'master' into bond-style-special
2020-08-11 13:55:24 -04:00
e3a1fd7c02
Add tests for dumps
2020-08-11 12:55:39 -04:00
46021a57a6
addressed incompatibility with long range coulombics
2020-08-11 12:22:07 -04:00
65d9eef707
add test for pair style extep
2020-08-11 09:57:32 -04:00
6b84cd1c48
add test for pair style morse/smooth/linear
2020-08-11 09:57:23 -04:00
f685a7cc93
fix incorrect sign bug
2020-08-11 09:56:19 -04:00
8fb356d901
fix initialization after restart bug
2020-08-11 09:56:07 -04:00
5c0ec78cd2
add test for pair style e3b
2020-08-11 08:57:40 -04:00
0cb3163bd6
may test for atom types only after system is initialized
2020-08-11 08:57:27 -04:00
172435b662
add tests for lj/expand/coul/long
2020-08-11 08:38:42 -04:00
7ff5a7fccd
fix bugs with single and r-RESPA
2020-08-11 08:37:03 -04:00
f77b80180c
simplify
2020-08-11 08:36:39 -04:00
175a6c26a7
Add Info::get_mpi_vendor() function
2020-08-10 19:02:39 -04:00
5ee4346700
fixed test for tip4p_long_soft, and mentioned the required coefficients for coul/*/soft sub-styles
2020-08-10 17:16:07 -04:00
b9ce53e096
update tests for r-RESPA testing of fixes
2020-08-10 17:03:19 -04:00
70f37d6613
update for handling r-RESPA properly
2020-08-10 17:02:56 -04:00
33c97618be
using hybrid/overaly to add soft repulsion to purely coulombic pair-styles
2020-08-10 16:52:32 -04:00
a7fee0a96f
replace strstr with utils::strmatch
2020-08-10 16:28:42 -04:00
5ebac27fd5
safety for division by zero in scaling of the projection
2020-08-10 15:15:47 -05:00
a83147ce20
fixed bug in respa neighbor list
2020-08-10 16:01:28 -04:00
7d8dcb0fb0
Remove strtok from reader_native.cpp
2020-08-10 15:56:06 -04:00
2de98999c1
bug fix formula for frame of reference rotation for granular tangential history
2020-08-10 14:51:00 -05:00
1370090586
Move comm destruction to after modify to leave available for fixes
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Needed in some cases to cleanup asynchronous inter-step transfers.
2020-08-10 15:49:52 -04:00
3993f53946
must skip DeathTests if no data file loaded
2020-08-10 15:46:28 -04:00
67af8c000e
fix r-RESPA bug in storing global total force data
2020-08-10 15:46:00 -04:00
b12f9d5150
Remove strtok in thermo.cpp
2020-08-10 13:53:59 -04:00
079cc123e5
Remove unused function
2020-08-10 12:27:08 -04:00
e2b113b5e1
Merge branch 'master' into refactor-reading
2020-08-10 12:25:16 -04:00
6f1055a9b1
Merge pull request #2281 from jtclemm/patch_fix_store
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Patch fix store to encode the size of per-atom data consistently with other related fixes for restarting.
2020-08-10 12:09:08 -04:00
bf724332d4
implement tangential force history in mindlin/force and mindlin_rescale/force
2020-08-10 10:53:30 -05:00
