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
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
83f81c42b9
Fix typo
2020-08-11 15:08:58 -04:00
2ad9e06bac
Sync DumpAtom and binary2txt to generate the same
...
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
e3a1fd7c02
Add tests for dumps
2020-08-11 12:55:39 -04:00
175a6c26a7
Add Info::get_mpi_vendor() function
2020-08-10 19:02:39 -04:00
7d8dcb0fb0
Remove strtok from reader_native.cpp
2020-08-10 15:56:06 -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
e3beec8b95
revert permission change and replace 'b/c' with 'because'
2020-08-10 11:37:52 -04:00
d0720794a6
Replaced mistakenly dropped line
2020-08-08 09:24:37 -06:00
41904f7946
Added cautionary comments
2020-08-08 09:15:56 -06:00
2775b93789
Merge pull request #2282 from akohlmey/more-unit-tests
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Add more unit tests for pair and kspace styles
2020-08-07 19:06:44 -04:00
54b933164f
tweak epsilon
2020-08-07 18:34:39 -04:00
7aae5ba5d1
set molecule ids for testing interlayer potentials
2020-08-07 18:34:25 -04:00
17b7476217
avoid sqrt computation on cutoffs. make single functions consistent with compute
2020-08-07 18:34:10 -04:00
9f469623c0
add test for lj/smooth/linear and gaus/cut
2020-08-07 18:13:58 -04:00
e169a5c785
add tests for pair style coul/streitz
2020-08-07 18:06:57 -04:00
a17633bd20
use open_potential in pair style coul/streitz
2020-08-07 18:06:43 -04:00
c5cd108113
add tests for coul/shield, coul/slater/cut and coul/slater/long
2020-08-07 16:59:21 -04:00
2ffa7430ab
fix restart bug in pair style coul/shield
2020-08-07 16:58:56 -04:00
7d26fbc6e2
add test for pair style coul/diel
2020-08-07 16:51:23 -04:00
e217635e9a
fix bug in reading binary restarts for pair style coul/diel
2020-08-07 16:51:12 -04:00
0537cc721e
add test for pair style edip/multi
2020-08-07 16:32:53 -04:00
ec0c3d60a8
add test for pair style edip
2020-08-07 16:30:12 -04:00
4542a39f21
fix indexing bug in pair style edip/omp
2020-08-07 16:29:53 -04:00
8e0dccee2c
add test for pair style meam/sw/spline
2020-08-07 16:08:28 -04:00
51decfcf85
add test for pair style meam/spline
2020-08-07 14:53:11 -04:00
04cc5df27b
atom type to element mapping is not done correctly. for now require exactly one atom type per element
2020-08-07 14:52:51 -04:00
1c33bff557
add test for pair style yukawa/colloid
2020-08-07 12:04:23 -04:00
efa8b3486f
update colloid test template so it can handle different atom styles
2020-08-07 12:04:06 -04:00
15e969ca5b
add triclinic support to ewald/omp
2020-08-07 11:11:52 -04:00
094f52c378
make space style msm an explicit dependency
2020-08-07 00:07:36 -04:00
7d9f6b0dc5
add tests for pair styles from USER-SDK
2020-08-07 00:07:18 -04:00
a42365bf90
add support enforce writing a data file with pair ij as required by sdk styles
2020-08-07 00:05:34 -04:00
1d539ea787
make single function consistent with compute
2020-08-07 00:04:59 -04:00
c6d5715ea1
add tests for meam/c
2020-08-06 23:12:16 -04:00
aa393f35db
Merge pull request #2279 from akohlmey/collected-small-changes
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Collected small changes and fixes
2020-08-06 22:26:20 -04:00
522a76694f
test pppm with triclinic cell
2020-08-06 21:52:37 -04:00
b91419397d
update (some) kspace tests to run faster
2020-08-06 21:49:03 -04:00
cd31006006
add test for pair style python
2020-08-06 17:53:11 -04:00
ec0b3ae8d2
add test for pair style tip4p/cut
2020-08-06 16:54:39 -04:00
e1219399b4
add tests for buck/long/coul/long
2020-08-06 16:26:37 -04:00
fefed73cb9
fix bug in single function of buck/long/coul/long
2020-08-06 16:26:26 -04:00
ad71475e91
more tests
2020-08-06 16:09:47 -04:00
