6d725c9b1c
Merge pull request #2287 from akohlmey/lattice-region-tester
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Add unittest tool for lattice and region (/w create_box/create_atoms)
2020-08-13 11:47:08 -04:00
1c2747739a
Merge pull request #2284 from akohlmey/fix-tester
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Add unit test tool for fixes that do time integration, thermostatting, force manipulations and similar
2020-08-13 10:23:29 -04:00
ba793f2e56
add region tests and a few more death tests for lattice commands
2020-08-12 22:16:50 -04:00
6eb6ab308b
more tests for lattice command failures
2020-08-12 22:16:50 -04:00
f8c7c13168
complete lattice testers and start with regions+lattice+create_atoms
2020-08-12 22:16:50 -04:00
33118491a9
update custom lattice example for better syntax highlighting and remove unused lines
2020-08-12 22:16:50 -04:00
1cd2dfee3f
add more lattices
2020-08-12 22:16:50 -04:00
5c5774c8a4
add check for compatible lattice command when calling create_atoms
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without this check it is possibly to use the dimension keyword after
using lattice and then create atoms with an unsuitable lattice setting
2020-08-12 22:16:49 -04:00
7e558e4628
add tester tool for lattice and region commands
2020-08-12 22:16:49 -04:00
e2cedebd29
more enumerator to class definition in header, so it can be accessed by tester
2020-08-12 22:16:49 -04:00
adf8d638e8
add missing word
2020-08-11 21:23:47 -04:00
5050538d59
add tests for addforce and aveforce fixes
2020-08-11 21:00:16 -04:00
99604a6155
Merge branch 'collected-small-fixes' into fix-tester
2020-08-11 20:26:46 -04:00
68d94f9b59
fix memory leaks in pair style meam/spline
2020-08-11 20:25:35 -04:00
dff8a50a46
fix memory leak in pair style edip
2020-08-11 20:14:39 -04:00
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
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
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
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
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
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
a83147ce20
fixed bug in respa neighbor list
2020-08-10 16:01:28 -04:00
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
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
0025140902
flag which table - identified by keyword - has a warning
2020-08-10 11:09:10 -04:00
869b09a78f
fix typo
2020-08-10 11:08:30 -04:00
b92eda8ab8
enable testing with r-RESPA for real
2020-08-09 17:36:15 -04:00
c3903efb46
add test for berendsen barostat
2020-08-09 16:45:21 -04:00
