c76eb66286
Update the EXPECTT_TRUE to ASSERT_TRUE
2020-11-10 17:06:42 -06:00
2aa26a1b8f
Update the kim_query assertions
2020-11-10 17:04:58 -06:00
39c5f63a0d
Remove the unnecessary delimiter and fix the code accordingly
2020-11-10 16:49:58 -06:00
03d090c860
Replace tabs with white spaces, correct the indentation, header inclusion, formatting
2020-11-10 16:48:56 -06:00
12011cdca3
Commenting the extra tests that need network access
2020-11-10 16:25:50 -06:00
7fcd7638f7
Update the kim_query unittest with several cases
2020-11-10 16:24:43 -06:00
98fb095ae9
Update the kim_query
...
-Clean up the interface and remove the unnecessary function.
-Update the error messages to be more expressive in case of a mistake.
-Update the interface and remove the strtok to be compliant with LAMMPS.
Now, kim_query can also be used with LAMMPS variable replacement, where
the variable is a LAMMPS variable string without quotation marks around it.
2020-11-10 16:18:40 -06:00
884acd34e5
Clean up the interface and remove the unnecessary function
2020-11-10 16:18:31 -06:00
ce5f7b76e8
Remove the error message end dots to be compliant with LAMMPS
2020-11-06 15:42:21 -06:00
8698d6661a
minor clean up
2020-11-06 15:14:52 -06:00
24dff7f136
Fix the KIM_SET_TYPE_PARAMETERS routine
...
This fix prevents the failure when the commented line does not start from
char 0. It trims anything from '#' onward and if the line is blank continue
to the next line.
2020-11-06 15:11:10 -06:00
5b4de087dd
Clean up the code and improving the error messages
2020-11-06 15:09:41 -06:00
720b569790
Clean up the code and improving the error messages
2020-11-06 12:16:16 -06:00
db809d6556
Improving the error message in case of failure
2020-11-06 09:28:13 -06:00
6cb2795de6
Improving the error message in case of failure
2020-11-06 09:27:56 -06:00
2777e690f0
clean up the code, and remove unnecessary else conditions
2020-11-05 14:19:48 -06:00
c7b02b5bb2
Fix a bug in pair_kim for per-atom virial
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This results in wrong computation of stress/atom in LAMMPS. The
issue happens after the PR #1704 , where the `vflag_atom` is updated
from `vflag_atom = vflag / 4;` to `vflag_atom = vflag & 4;` and
causes paasing the wrong pointer to the KIM-API.
2020-11-05 14:12:42 -06:00
584943fc92
Merge pull request #2458 from akohlmey/next_lammps_version
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Step version string for next LAMMPS release
2020-10-28 19:53:36 -04:00
00ef63049a
Merge pull request #2456 from akohlmey/final-changes-for-stable
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Final changes for stable release
2020-10-28 18:46:51 -04:00
f55c24ff96
Merge pull request #2455 from stanmoore1/relax_NaN
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Add non-numeric pressure check to fix box/relax
2020-10-28 17:37:42 -04:00
4f9ec11311
Merge pull request #2448 from akohlmey/fix-read-dump-issues
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Fix a couple issues related to read dump
2020-10-28 17:15:26 -04:00
bf87c0dc56
add (incomplete) unit test for atom style template
2020-10-28 15:43:36 -04:00
9f1526c66d
cannot currently use replicate command with atom style template
2020-10-28 15:42:50 -04:00
c25ef8edb0
fix segfault: must not count bonds on atoms that are not in a molecule
2020-10-28 15:11:19 -04:00
72f4650b52
Merge pull request #2460 from stanmoore1/kk_bugfix
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Kokkos bugfix for pair forward comm
2020-10-28 12:46:46 -04:00
99c99e86e0
Kokkos bugfix for pair forward comm
2020-10-28 09:15:49 -06:00
94462bfb48
do not add langevin thermostat forces and torques if disabled, e.g. in 2d system.
...
Note that fix rigid/small does not support the force or torque options and thus
the zeroing has to be done directly when computing the langevin data.
2020-10-28 10:41:20 -04:00
d2c6c89ccc
step version string for next LAMMPS release
2020-10-28 08:09:23 -04:00
94f57d8849
rephrase paragraph about availability of the manual and add note about browser compatibility
2020-10-28 04:49:09 -04:00
9a3f935c9b
do not include polyfill.js anymore
2020-10-27 20:17:59 -04:00
5dc09ae3c0
increase timeout, properly handle timeouts, and fix symbol lookup in exception handling
2020-10-27 17:16:47 -04:00
6f66f5b23b
Add non-numeric pressure check to fix box/relax
2020-10-27 13:55:50 -06:00
e38dcb9302
Merge branch 'master' into fix-read-dump-issues
2020-10-27 13:06:52 -04:00
5872b05e2f
Merge pull request #2447 from akohlmey/atom-style-template-fixes
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Fix bugs and update implementation of atom style template
2020-10-27 13:03:05 -04:00
b8e84d0070
Merge pull request #2442 from ProfessorMiller/master
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Create logic in parsing KIM Simulator Models to treat periodic vs. aperiodic simulations differently
2020-10-27 11:44:20 -04:00
3b267430ac
Merge pull request #2452 from jrgissing/bond_react-small-docs-updates
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Bond/react: docs clarifications
2020-10-27 11:03:46 -04:00
86f8b566f0
eliminate TABs
2020-10-27 00:39:52 -04:00
8976cf0230
Update data.spce
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The masses were assigned wrongly in the data file (although they eventually get overwritten in the in.gcmc.h2o script)
2020-10-27 00:35:51 -04:00
a3c887accb
update examples and include restart example, too.
2020-10-27 00:31:25 -04:00
6af2da7603
Correct path for icons and .desktop file
2020-10-26 23:56:55 -04:00
4a853cd838
Merge branch 'master' into atom-style-template-fixes
2020-10-26 23:56:48 -04:00
af483ca34f
small documentation update
2020-10-26 23:15:43 -04:00
d64bbb99bf
add examples for demonstrating the use of atom style template
2020-10-26 23:10:45 -04:00
955da06aca
avoid segfaults with non-template atoms when reading data files
2020-10-26 23:02:24 -04:00
8975c7e316
relax checks to avoid segfaults and accept non-template atoms
2020-10-26 23:01:58 -04:00
efd31fbb60
fix up placement of polyfill loader layout.html and load it only for internet explorer
2020-10-26 21:03:05 -04:00
731072cfb8
handle case of molecule template atoms not included in shake
2020-10-26 18:49:59 -04:00
f70775bd52
cannot determine communication without a box
2020-10-26 18:49:30 -04:00
656b7eac8b
correctly report number of constrained bonds and angles
2020-10-26 18:49:09 -04:00
4475a095ce
Merge pull request #2453 from rbberger/cmake_gitversion_fix
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Enable gathering of git info with git v1.8.3.1
2020-10-26 18:45:52 -04:00
