1dee2debfd
Comment the model due to an
2020-11-27 11:59:24 -06:00
5c5e55b11d
Update the kim model name
2020-11-27 09:10:42 -06:00
3601be6ceb
Update the list of include statements, for classes derived from Pointers
2020-11-26 10:40:17 -06:00
519fbcbc01
Correct the KIM objects names to be consistent, and fix their white spaces
2020-11-23 08:44:36 -06:00
15ee87fc12
Set the identity of the Log object
...
Set the identity of the Log object associated with different KIM
objects.
2020-11-23 08:44:35 -06:00
883c665168
Add the missing headers
2020-11-23 08:44:35 -06:00
7f6089e259
Clean up the interface, update the error messages, remove sstream and update to use the fmt::format, update the headers
2020-11-23 08:44:35 -06:00
bb77f294e8
Update the KIM_SupportStatus WARNING message to only appear on master node
2020-11-23 08:44:35 -06:00
b0d2e4c135
Update the vflag_atom based on the intended use in LAMMPS
2020-11-23 08:44:31 -06:00
a40301bc21
Clean up the interface, remove sstream and update to use the fmt::format, update the headers, remove the unnecessary echo function
2020-11-17 11:15:54 -06:00
86d3761ec5
Remove the unnecessary echo function
2020-11-17 11:14:56 -06:00
90b06781db
Remove the unnecessary if condition and update the echo
2020-11-17 09:33:46 -06:00
56bf60dd9e
Clean up and update to use fmt::format when possible
2020-11-17 08:36:42 -06:00
fc140af115
Add the missing header file, and remove unnecessary fclose
2020-11-17 08:27:18 -06:00
4e2a1efdf9
Fix the white space and indentation
2020-11-17 08:19:35 -06:00
5157b8216a
Merge branch 'kim' into kim_improvement
2020-11-11 05:42:12 -06:00
355ddce286
Update the vflag_atom based on the intended use in LAMMPS
2020-11-11 05:36:48 -06:00
420b0c4a22
Update the error message
2020-11-10 19:14:33 -06:00
47be98ca77
Adding the missing header file
2020-11-10 19:13:53 -06:00
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
...
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
...
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
...
Final changes for stable release
2020-10-28 18:46:51 -04:00
f55c24ff96
Merge pull request #2455 from stanmoore1/relax_NaN
...
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
...
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
...
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
