34f44daef5
some small programming style updates
2022-12-09 16:56:50 -05:00
2132b1d904
update developer reference text
2022-10-24 11:08:26 -04:00
cccf3f6f78
change email for contacting LAMMPS developers, add to homepage checker
2022-10-20 20:36:03 -04:00
77fb3e8af8
improve error messages
2022-09-27 20:55:55 -04:00
90384371c0
this is redundant, since we set one_coeff and thus * * is required
2022-09-27 20:55:45 -04:00
6262f3c537
improve error message
2022-09-26 10:23:15 -04:00
c2115c27e8
regularize a few citation reminders
2022-08-13 02:10:28 -04:00
d6f7570d57
avoid redundant use of boolean literals
2022-04-10 20:47:31 -04:00
39b316729b
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
120c080fc2
avoid converting a null pointer to a std::string and correct error check
2022-03-28 15:07:23 -04:00
9920b22509
programming style updates
2022-03-28 15:06:55 -04:00
decdcd0b55
Revert "programming style updates"
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This reverts commit 5242409ebd
2022-03-08 06:15:11 -05:00
5242409ebd
programming style updates
2022-03-08 05:17:18 -05:00
369b8365bf
update QEQ, ASPHERE, and KIM packages to use new neighbor list request API
2022-03-08 05:16:55 -05:00
de4a9f268e
rename reverse communication calls
2022-02-21 21:18:28 -05:00
88631372ec
use nullptr instead of NULL or 0 where applicable
2021-10-12 21:47:02 -04:00
09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
e9e0bb71b6
Use varargs version of Error:all() and Error::one() where applicable
2021-04-25 21:30:51 -04:00
ca1496e028
simplify
2021-03-22 21:36:25 -04:00
c00887020e
Add support for unpublished KIM potential citations and citation from pair_kim
2021-03-09 10:56:50 -06:00
0ad39757e2
Cleaning up legacy C-style string processing
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Most of the C-style strcmp in the code are replaced with string for
simpler/safer/readable alternatives,
2021-02-25 13:55:24 -06:00
7d49773294
updating the kim citation report to lammps conventions
2021-02-25 08:22:36 -06:00
8c9e9fa9ee
add removed commands to Deprecated commands list and processing
2021-02-23 09:36:20 -05:00
464d9a01c5
apply utils::strdup() in a few more cases
2021-02-23 06:48:45 -06:00
21a78d8031
Corect the function name in lower case
2021-02-23 06:12:08 -06:00
a73f6f58ad
Extra check to prevent illegal neighbor request esp, in unit conversion mode
2021-02-23 06:12:06 -06:00
302be3f946
Fix typo
2021-02-04 10:09:14 -06:00
8da3bc9144
Increment instance_me in pair_kim to ensure neighbor correct list updates
2021-02-04 09:47:29 -06:00
c9cf8b57f4
Fix behavor of a 2nd call to 'pair_style kim ...' & a bug for parameter changes
2021-02-04 09:45:08 -06:00
5ddeb45c0a
whitespace
2020-12-17 09:25:54 -05:00
df58a1fc5f
Update the eflag_global & eflag_atom
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Update the eflag_global & eflag_atom use based on
the flag use in LAMMPS.
2020-12-15 15:22:24 -06:00
bddbc516b5
Merge branch 'master' into collected-small-changes
2020-11-29 12:26:30 -05:00
3601be6ceb
Update the list of include statements, for classes derived from Pointers
2020-11-26 10:40:17 -06:00
f0e4f9932f
whitespace fixes
2020-11-25 16:51:43 -05:00
15ee87fc12
Set the identity of the Log object
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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
3f31c69216
Update the vflag_atom based on the intended use in LAMMPS
2020-11-23 08:33:19 -06:00
355ddce286
Update the vflag_atom based on the intended use in LAMMPS
2020-11-11 05:36:48 -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
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
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The following changes have been applied to src and lib folders:
regex replace: ([^"_])NULL ⇒ \1nullptr (8968 chgs in src, 1153 in lib)
Manually find/change: (void \*) nullptr ⇒ nullptr (1 case)
regex find: ".*?nullptr.*?"
Manually ~14 cases back to "NULL" in src, ~2 in lib
regex finds a few false positive where nullptr appears between two
strings in a function call
2020-09-12 09:34:38 -06:00
bb7447363c
more include cleanup and IWYU tweaks
2020-09-04 07:22:39 -04:00
6113169a47
IWYU based include statement cleanup
2020-09-02 17:39:34 -04:00
fcd0b9f78f
move Force::bounds() and Force::boundsbig() to utils.
2020-08-29 18:23:03 -04:00
c215278ad1
Update the KIM error messages
2020-07-19 08:41:52 -05:00
